Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF18 water EM64L-G16RevC.01 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615734/Gau-7958.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615734/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF18/opt- #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 triadimenol_RR CONF18 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7329 1.4096 0.9615 1.3946 1.3601 1.3357 1.4502 1.3342 1.3064 1.3099 1.3477 1.5516 1.5316 1.5348 1.5277 1.5351 1.1007 1.0938 1.0923 1.0916 1.088 1.0933 1.0909 1.091 1.0912 1.0915 1.0922 1.0784 1.3892 1.3924 1.0784 1.3895 1.0809 1.382 1.0822 1.3824 1.0812 1.3876 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.3643 120.6617 121.9246 109.8762 128.0615 102.3207 102.1826 111.6659 107.3881 111.7149 107.2611 109.6797 108.971 112.0451 103.7621 110.401 115.1652 107.5263 107.849 109.7888 108.0148 112.5047 110.5498 105.7565 110.2383 111.746 109.488 113.2509 107.1569 107.9469 106.966 111.7938 109.8723 112.91 107.1292 108.267 106.5755 112.0518 110.1111 112.3978 107.3266 108.0615 106.6169 110.2871 123.6582 126.0521 124.9247 115.1572 119.918 115.3289 121.5666 123.1044 119.6309 122.4882 117.8752 120.3653 119.8165 119.8182 120.0432 119.2191 120.7368 119.4634 119.7291 120.8072 119.8001 119.6205 120.5789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 71.6746 -163.4699 -48.1432 -78.5451 160.8382 38.9355 4.6862 -175.1892 176.6514 0.5965 125.479 -115.4504 3.8658 -59.2347 59.836 179.1522 -0.7214 179.8427 -176.4682 4.0959 -0.3005 179.5635 0.4912 179.9104 -0.1115 -179.9731 -169.2645 72.4528 -47.7796 -51.9436 -170.2262 69.5414 67.4885 -50.7942 -171.0266 49.6011 168.1591 -72.5698 -67.7964 50.7615 170.0327 173.9959 -67.4461 51.825 -54.6444 -173.4479 67.731 65.5159 -53.2876 -172.1087 -175.8175 65.379 -53.442 -53.0019 -172.3764 68.9188 -177.3682 63.2573 -55.4475 65.4909 -53.8836 -172.5884 169.7295 49.5896 -66.9807 -67.449 172.4112 55.8408 52.6061 -67.5337 175.8959 -179.7205 1.1681 0.1493 -178.9621 179.8982 -0.1367 0.0162 179.9813 -0.2094 -179.8806 178.9427 -0.7284 -0.1213 -179.9541 179.9136 0.0808 -179.6382 0.1047 0.0279 179.7708 179.8045 0.0611 -0.3645 179.8921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1726.4017578734 38 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= 556 RedAO= T EigKep= 1.45D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 7.39D-07 NBFU= 554 Berny optimization. local minimum Step number 26 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00200 0.00336 0.00347 0.00396 0.00428 0.00501 0.00709 0.01452 0.02116 0.02225 0.02249 0.02259 0.02272 0.02280 0.02292 0.02297 0.02311 0.02591 0.02652 0.02797 0.04227 0.04918 0.05114 0.05297 0.05310 0.05361 0.05406 0.05562 0.05615 0.05659 0.05683 0.05834 0.06260 0.06554 0.06720 0.08412 0.08783 0.14560 0.15199 0.15663 0.15720 0.15931 0.15986 0.15995 0.16000 0.16003 0.16011 0.16012 0.16025 0.16050 0.16052 0.16132 0.16277 0.16322 0.16705 0.18853 0.19853 0.20805 0.22030 0.22957 0.23216 0.23692 0.24681 0.25001 0.25280 0.26362 0.28184 0.29507 0.29680 0.30207 0.30519 0.31114 0.33543 0.33955 0.34459 0.34470 0.34540 0.34636 0.34651 0.34673 0.34721 0.34798 0.35198 0.35748 0.35820 0.35851 0.35894 0.36190 0.36219 0.36682 0.40253 0.42272 0.43337 0.44559 0.45425 0.47289 0.47762 0.48188 0.49129 0.50052 0.51005 0.54565 0.55204 0.55919 0.61006 0.62426 0.67481 -3.23860013e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34236 2.71065 1.82097 2.66415 2.60633 2.57249 2.77075 2.54018 2.49512 2.50626 2.57707 2.94979 2.91140 2.91570 2.90467 2.90963 2.07173 2.05928 2.06837 2.06748 2.05824 2.06982 2.06573 2.06484 2.06611 2.06686 2.06714 2.03738 2.63523 2.63958 2.03850 2.63783 2.04239 2.62543 2.04639 2.62301 2.04560 2.63198 2.04555 1.89551 2.10021 2.13195 1.91545 2.23525 1.78899 1.79303 1.94562 1.87205 1.94201 1.87961 1.91440 1.90835 1.94923 1.80890 1.91376 2.01557 1.89201 1.88121 1.90735 1.88499 1.96285 1.93780 1.84904 1.92241 1.94164 1.90505 1.95986 1.88229 1.88838 1.88418 1.93888 1.91369 1.95621 1.88357 1.89198 1.87705 1.94326 1.91649 1.94968 1.88429 1.89204 1.87562 1.92292 2.14787 2.21237 2.17546 2.00535 2.10232 2.00438 2.12512 2.15369 2.08449 2.12653 2.07211 2.09685 2.08131 2.10501 2.08793 2.08996 2.10527 2.07814 2.09878 2.10625 2.08404 2.08255 2.11659 1.36101 -2.74126 -0.73656 -1.47672 2.69651 0.57156 0.22975 -2.92263 3.11282 0.00371 2.21029 -1.99542 0.09155 -0.97014 1.10734 -3.08887 -0.00628 -3.14068 -3.11294 0.03585 -0.00002 3.13850 0.00578 3.13985 -0.00359 3.14113 -2.98043 1.24189 -0.87016 -0.92685 -2.98771 1.18343 1.15958 -0.90128 -3.01333 0.88771 2.96275 -1.23172 -1.16130 0.91373 3.00246 3.04661 -1.16154 0.92718 -0.96655 -3.04698 1.15297 1.12962 -0.95081 -3.03404 -3.07442 1.12833 -0.95490 -0.92388 -3.00978 1.19426 -3.08489 1.11239 -0.96676 1.14082 -0.94508 -3.02423 3.01599 0.92513 -1.11745 -1.12970 3.06263 1.02005 0.98818 -1.10267 3.13793 3.14155 0.01073 0.01132 -3.11951 -3.13854 0.00890 -0.00725 3.14019 -0.00729 -3.14123 3.12387 -0.01007 -0.00086 -3.13660 3.13481 -0.00094 -3.13967 -0.00079 -0.00580 3.13308 -3.13942 0.00488 -0.00370 3.14060 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00036 -0.00010 -0.00001 -0.00091 -0.00042 -0.00046 0.00074 0.00005 0.00023 0.00022 -0.00013 -0.00009 -0.00007 -0.00004 -0.00006 -0.00006 -0.00006 0.00012 0.00008 0.00001 -0.00004 0.00003 0.00002 -0.00009 0.00005 0.00000 0.00001 -0.00007 -0.00002 0.00014 -0.00001 0.00006 -0.00008 -0.00015 0.00003 -0.00003 0.00002 0.00015 0.00003 0.00004 0.00037 0.00053 0.00020 -0.00062 0.00000 0.00001 -0.00031 -0.00011 -0.00019 0.00015 0.00029 0.00018 -0.00023 -0.00066 0.00018 0.00026 0.00019 0.00026 -0.00019 0.00050 0.00024 -0.00023 0.00004 -0.00039 -0.00031 0.00012 0.00007 -0.00011 -0.00000 0.00024 -0.00008 0.00007 -0.00031 -0.00001 -0.00024 0.00060 -0.00004 0.00014 -0.00017 -0.00005 -0.00005 0.00018 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0.00037 0.00009 0.00001 0.00090 0.00044 0.00043 -0.00072 -0.00005 -0.00022 -0.00020 0.00012 0.00009 0.00007 0.00004 0.00006 0.00006 0.00006 -0.00012 -0.00008 -0.00001 0.00005 -0.00003 -0.00002 0.00010 -0.00005 0.00000 -0.00001 0.00007 0.00002 -0.00015 0.00001 -0.00006 0.00008 0.00015 -0.00003 0.00003 -0.00002 -0.00016 -0.00003 -0.00004 -0.00036 -0.00053 -0.00019 0.00061 -0.00001 -0.00002 0.00033 0.00013 0.00020 -0.00017 -0.00031 -0.00018 0.00024 0.00067 -0.00019 -0.00025 -0.00017 -0.00030 0.00014 -0.00053 -0.00022 0.00023 -0.00003 0.00044 0.00032 -0.00012 -0.00007 0.00012 -0.00000 -0.00025 0.00009 -0.00007 0.00031 0.00001 0.00024 -0.00062 0.00003 -0.00015 0.00018 0.00006 0.00006 -0.00019 0.00016 -0.00000 -0.00016 -0.00047 0.00029 0.00016 0.00005 0.00004 -0.00009 -0.00002 -0.00023 0.00025 -0.00010 0.00009 0.00001 -0.00019 0.00014 0.00004 -0.00012 0.00003 0.00008 -0.00018 -0.00008 0.00026 -0.00721 -0.00694 -0.00702 -0.01309 -0.01314 -0.01318 0.02035 0.01878 -0.00278 0.00052 -0.00900 -0.00943 -0.00879 -0.01298 -0.01340 -0.01277 -0.00061 -0.00054 0.00298 0.00305 -0.00029 -0.00029 0.00040 0.00033 -0.00006 -0.00006 -0.00448 -0.00536 -0.00468 -0.00442 -0.00530 -0.00462 -0.00445 -0.00533 -0.00465 -0.00276 -0.00250 -0.00294 -0.00300 -0.00274 -0.00318 -0.00251 -0.00225 -0.00268 0.00085 0.00083 0.00145 0.00122 0.00119 0.00181 0.00064 0.00062 0.00124 0.00058 0.00059 0.00080 0.00025 0.00026 0.00047 0.00074 0.00075 0.00097 -0.00725 -0.00722 -0.00760 -0.00662 -0.00659 -0.00697 -0.00723 -0.00720 -0.00757 -0.00117 -0.00035 0.00048 0.00130 0.00127 0.00143 -0.00023 -0.00007 -0.00029 0.00003 -0.00108 -0.00077 -0.00022 0.00024 -0.00038 0.00008 -0.00015 -0.00016 -0.00047 -0.00048 0.00040 0.00041 -0.00006 -0.00005 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00005 -0.00003 0.00002 0.00000 0.00001 0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00019 -0.00017 -0.00021 -0.00002 0.00002 -0.00003 0.00018 0.00018 0.00021 -0.00005 0.00018 0.00012 0.00018 0.00050 0.00044 0.00050 0.00008 -0.00003 -0.00021 -0.00031 0.00001 0.00003 -0.00007 0.00004 0.00003 0.00001 -0.00007 -0.00011 -0.00007 -0.00007 -0.00010 -0.00006 -0.00006 -0.00010 -0.00006 -0.00007 -0.00006 -0.00007 -0.00010 -0.00008 -0.00010 -0.00007 -0.00006 -0.00007 0.00001 0.00000 0.00002 0.00003 0.00002 0.00005 -0.00000 -0.00001 0.00001 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00004 -0.00004 -0.00003 -0.00010 -0.00002 -0.00007 -0.00007 0.00000 -0.00004 -0.00007 0.00000 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.34237 2.71064 1.82097 2.66415 2.60634 2.57247 2.77077 2.54018 2.49513 2.50628 2.57706 2.94979 2.91139 2.91569 2.90468 2.90963 2.07174 2.05927 2.06837 2.06749 2.05825 2.06982 2.06573 2.06485 2.06611 2.06686 2.06714 2.03738 2.63523 2.63957 2.03850 2.63783 2.04239 2.62543 2.04639 2.62302 2.04560 2.63198 2.04555 1.89552 2.10022 2.13196 1.91546 2.23525 1.78899 1.79302 1.94564 1.87207 1.94202 1.87960 1.91438 1.90834 1.94924 1.80891 1.91375 2.01558 1.89204 1.88117 1.90730 1.88497 1.96287 1.93781 1.84906 1.92245 1.94166 1.90505 1.95986 1.88230 1.88838 1.88418 1.93889 1.91369 1.95621 1.88358 1.89199 1.87703 1.94326 1.91649 1.94970 1.88429 1.89204 1.87561 1.92291 2.14788 2.21237 2.17546 2.00534 2.10233 2.00438 2.12512 2.15369 2.08449 2.12654 2.07210 2.09685 2.08132 2.10501 2.08792 2.08996 2.10527 2.07813 2.09878 2.10625 2.08404 2.08255 2.11660 1.36083 -2.74143 -0.73677 -1.47674 2.69653 0.57153 0.22994 -2.92245 3.11303 0.00365 2.21047 -1.99530 0.09173 -0.96964 1.10778 -3.08837 -0.00620 -3.14070 -3.11315 0.03553 -0.00001 3.13853 0.00571 3.13989 -0.00356 3.14115 -2.98051 1.24179 -0.87023 -0.92692 -2.98781 1.18336 1.15952 -0.90137 -3.01338 0.88764 2.96269 -1.23179 -1.16140 0.91365 3.00236 3.04654 -1.16160 0.92711 -0.96654 -3.04698 1.15300 1.12965 -0.95079 -3.03399 -3.07443 1.12832 -0.95489 -0.92394 -3.00984 1.19421 -3.08496 1.11233 -0.96682 1.14078 -0.94511 -3.02426 3.01589 0.92511 -1.11751 -1.12977 3.06263 1.02001 0.98811 -1.10267 3.13789 3.14154 0.01073 0.01131 -3.11949 -3.13853 0.00891 -0.00724 3.14020 -0.00729 -3.14123 3.12385 -0.01009 -0.00086 -3.13660 3.13481 -0.00093 -3.13967 -0.00078 -0.00580 3.13309 -3.13942 0.00488 -0.00371 3.14059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001114 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.914645e-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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7687 1.4344 0.9636 1.4098 1.3792 1.3613 1.4662 1.3442 1.3204 1.3263 1.3637 1.561 1.5406 1.5429 1.5371 1.5397 1.0963 1.0897 1.0945 1.0941 1.0892 1.0953 1.0931 1.0927 1.0933 1.0937 1.0939 1.0781 1.3945 1.3968 1.0787 1.3959 1.0808 1.3893 1.0829 1.388 1.0825 1.3928 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.6049 120.3334 122.1518 109.747 128.0706 102.5016 102.7329 111.4759 107.2605 111.2691 107.6939 109.6873 109.3401 111.6828 103.6421 109.6504 115.4839 108.4044 107.7855 109.2831 108.0021 112.4629 111.028 105.9425 110.1459 111.2479 109.1515 112.2919 107.8473 108.1962 107.9558 111.0895 109.6465 112.0824 107.9209 108.4027 107.547 111.3408 109.807 111.7087 107.9619 108.406 107.4652 110.1751 123.0641 126.7593 124.6449 114.8983 120.4539 114.8422 121.7604 123.3971 119.4327 121.8411 118.7234 120.1408 119.2503 120.6079 119.6294 119.7459 120.6232 119.0684 120.2515 120.6792 119.4068 119.3213 121.2717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 77.9804 -157.0628 -42.2015 -84.6098 154.4988 32.7477 13.164 -167.4546 178.3514 0.2123 126.6402 -114.3291 5.2457 -55.5848 63.4459 -176.9793 -0.3597 -179.9475 -178.3583 2.0539 -0.0013 179.8226 0.3312 179.9001 -0.2056 179.9737 -170.7663 71.1552 -49.8563 -53.1046 -171.1831 67.8054 66.4391 -51.6393 -172.6508 50.8622 169.7529 -70.5721 -66.5377 52.353 172.028 174.558 -66.5514 53.1236 -55.3793 -174.5792 66.0606 64.7223 -54.4776 -173.8378 -176.1515 64.6486 -54.7116 -52.9346 -172.4477 68.4258 -176.7514 63.7355 -55.391 65.3642 -54.1489 -173.2754 172.8035 53.0062 -64.0249 -64.727 175.4758 58.4446 56.6187 -63.1785 179.7903 179.9975 0.6145 0.6484 -178.7346 -179.8252 0.5101 -0.4156 179.9197 -0.4177 -179.9793 178.9845 -0.5771 -0.049 -179.7141 179.6111 -0.0539 -179.89 -0.0452 -0.3323 179.5125 -179.8753 0.2798 -0.2117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439545943 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.033115 0.000000 5.857350 3.536226 0.000000 7.052122 2.640138 2.327537 0.000000 7.217927 3.229885 3.412291 1.335657 0.000000 8.159620 4.053277 4.167962 2.169747 2.242669 0.000000 8.376463 2.456900 3.033064 3.861144 4.776750 5.758142 0.000000 8.100589 1.409623 2.371848 2.454148 3.466578 4.222313 1.551602 0.000000 6.746410 2.318037 1.394565 1.450239 2.436346 3.579026 2.605739 1.535146 0.000000 7.896521 3.793356 2.947434 4.556293 5.646009 6.417361 1.531586 2.551066 3.230491 0.000000 9.903627 2.818055 4.437892 4.919580 5.792177 6.542409 1.534844 2.487284 3.896022 2.469120 0.000000 8.123768 3.049995 3.581181 4.320780 4.901583 6.391257 1.527725 2.548621 3.020389 2.501128 2.492838 0.000000 7.651504 3.250338 2.991584 1.334151 2.185324 1.309937 4.600956 3.091518 2.503764 5.144076 5.459529 5.364047 0.000000 4.501310 4.697589 1.360114 3.041201 3.787265 4.717129 4.147378 3.646302 2.393597 3.905825 5.635459 4.341637 3.753900 0.000000 7.864839 3.965138 4.279392 2.058011 1.306425 1.347713 5.767588 4.315506 3.457088 6.596243 6.645654 6.079906 2.068180 4.656820 0.000000 3.995538 5.092924 2.437869 3.202462 3.437538 4.776458 4.917295 4.339013 2.868843 4.966262 6.418379 4.758720 4.111617 1.389195 4.362303 0.000000 3.986411 5.848730 2.323572 4.285358 5.113187 5.744833 4.919648 4.642060 3.624019 4.244762 6.358848 5.218260 4.757390 1.392439 5.862260 2.407970 0.000000 2.700905 6.474113 3.680497 4.512879 4.593539 5.842456 6.172231 5.706549 4.255158 6.062475 7.696165 5.896445 5.314654 2.401911 5.391855 1.389475 2.770660 0.000000 2.702864 7.080280 3.605298 5.333085 5.949276 6.653367 6.172142 5.937236 4.794763 5.486336 7.643759 6.272269 5.824733 2.407134 6.660337 2.783944 1.381981 2.405856 0.000000 1.732902 7.340308 4.124960 5.418561 5.725321 6.689189 6.705309 6.377653 5.039875 6.277509 8.229940 6.559265 6.054313 2.768416 6.451165 2.401007 2.392049 1.382363 1.387635 0.000000 8.399217 2.068919 2.544893 2.743432 3.947834 4.110213 2.155862 1.100739 2.145734 2.667421 2.766982 3.471822 2.898027 3.903219 4.541598 4.811343 4.694058 6.148639 6.053837 6.667583 0.000000 6.559343 2.624174 2.075803 2.039885 2.456002 4.179250 2.833519 2.171366 1.093813 3.614966 4.166633 2.651765 3.320659 2.614379 3.702234 2.643955 3.933028 3.969813 4.921937 4.928479 3.059858 0.000000 8.221877 4.014201 3.085520 4.640401 5.864719 6.244530 2.185972 2.740068 3.515968 1.092290 2.788184 3.465201 4.944292 4.151179 6.645058 5.364269 4.344495 6.470921 5.652973 6.587826 2.394765 4.167874 0.000000 8.520457 4.578482 3.985824 5.604413 6.642509 7.484381 2.157027 3.483779 4.248510 1.091572 2.612879 2.793178 6.218670 4.821219 7.631353 5.837947 5.027339 6.845003 6.167939 6.983845 3.629382 4.495781 1.757290 0.000000 6.851207 4.261880 2.448546 4.443237 5.486622 6.387722 2.201168 2.938677 3.074673 1.088006 3.445768 2.723865 5.127053 3.100631 6.492029 4.176752 3.305992 5.149644 4.473351 5.268263 3.150772 3.355570 1.763304 1.751685 0.000000 10.302641 3.058052 4.631846 5.047943 6.043229 6.410611 2.190250 2.695333 4.197127 2.770596 1.093343 3.461861 5.320650 5.923472 6.727059 6.836165 6.559233 8.138121 7.903525 8.601042 2.530145 4.706925 2.645229 3.001239 3.813155 0.000000 10.288452 3.865234 5.119677 5.884711 6.753637 7.589288 2.164281 3.446331 4.740713 2.639683 1.090897 2.770546 6.471797 6.217656 7.669224 7.031033 6.801849 8.229539 8.032382 8.669443 3.714659 4.912925 3.065021 2.311532 3.620380 1.757281 0.000000 10.462753 2.588733 5.015013 5.051596 5.722780 6.574468 2.202248 2.819004 4.196824 3.447998 1.091043 2.720408 5.640044 6.197648 6.550753 6.803119 7.079176 8.111061 8.340691 8.791834 3.272295 4.321463 3.822593 3.611093 4.331233 1.770192 1.749148 0.000000 8.643397 2.732535 4.128253 4.285887 4.619097 6.247552 2.185500 2.766522 3.227348 3.469103 2.801357 1.091192 5.380701 4.890883 5.784078 5.083345 5.941450 6.252935 6.966872 7.094783 3.802368 2.691546 4.330158 3.798227 3.742312 3.785276 3.222197 2.587900 0.000000 8.681919 3.980582 4.470443 5.401606 5.987425 7.466048 2.161508 3.491908 4.071216 2.765989 2.678272 1.091525 6.413017 5.156593 7.169683 5.610976 5.863431 6.640715 6.854940 7.194738 4.296208 3.706313 3.791348 2.613682 3.059417 3.717210 2.507152 2.941869 1.758285 0.000000 7.095369 3.571644 3.143677 4.142414 4.655068 6.301661 2.190511 2.896645 2.798981 2.738154 3.464216 1.092176 5.291471 3.599463 5.904399 3.886996 4.467770 4.921495 5.392304 5.579438 3.820844 2.226377 3.732274 3.142001 2.507748 4.336668 3.736842 3.772976 1.767070 1.751031 0.000000 9.898366 0.961549 4.243925 3.439357 4.068264 4.559368 2.709716 1.940538 3.159460 4.018803 2.531444 3.505149 3.791247 5.489889 4.635974 5.994604 6.551684 7.380595 7.835582 8.189112 2.243899 3.551640 4.106244 4.689677 4.684812 2.556730 3.596199 2.169742 3.201591 4.275012 4.216199 0.000000 7.896785 3.533169 2.982693 2.130209 3.214238 2.131123 4.523138 3.107888 2.837388 4.832045 5.284626 5.538470 1.078420 3.888697 3.124307 4.564256 4.650875 5.746423 5.811449 6.276722 2.545527 3.842339 4.417680 5.893754 4.887978 4.965057 6.258882 5.619580 5.714548 6.516485 5.537321 3.895246 0.000000 8.340719 4.804721 5.287703 3.097286 2.084416 2.137033 6.722038 5.303063 4.443582 7.616273 7.560747 6.912374 3.109179 5.541273 1.078418 5.051763 6.745995 5.930752 7.423508 7.059557 5.580505 4.536612 7.704588 8.634501 7.497372 7.676114 8.584426 7.369346 6.509151 7.992454 6.718448 5.445774 4.135344 0.000000 4.822867 4.594050 2.756033 2.745961 2.631571 4.333172 4.838031 4.123441 2.628692 5.214801 6.266458 4.553685 3.828632 2.170548 3.664356 1.080898 3.403897 2.122117 3.864104 3.365031 4.743063 2.161009 5.675590 6.103668 4.582883 6.740190 6.957217 6.481400 4.646212 5.486160 3.764058 5.540157 4.498107 4.265890 0.000000 4.840141 5.945414 2.525665 4.662773 5.680922 6.059894 4.788365 4.626025 3.917795 3.854354 6.102557 5.332593 4.959965 2.146727 6.371277 3.387407 1.082161 3.852820 2.137345 3.373944 4.475457 4.417206 3.748239 4.582519 2.999923 6.173202 6.483022 6.938088 6.161586 5.893411 4.738202 6.523964 4.619890 7.328303 4.302997 0.000000 2.854576 6.999576 4.566437 5.023905 4.818453 6.216525 6.901097 6.399818 4.914679 6.942106 8.405686 6.467185 5.875251 3.377718 5.574754 2.136924 3.851867 1.081232 3.389058 2.146582 6.931949 4.470355 7.414232 7.707761 6.061755 8.908825 8.955359 8.716727 6.684462 7.212047 5.478363 7.939882 6.446101 5.933285 2.422708 4.934022 0.000000 2.856913 7.977607 4.458761 6.296901 6.979298 7.533026 6.899993 6.763657 5.732535 6.026551 8.319152 7.067488 6.684107 3.384676 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AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.073598 0.000000 5.911238 3.578084 0.000000 7.207410 2.701872 2.345765 0.000000 7.412580 3.275926 3.461974 1.361303 0.000000 8.380064 4.207716 4.180229 2.189879 2.261868 0.000000 8.289647 2.479649 3.029326 3.898329 4.844772 5.834476 0.000000 8.122819 1.434413 2.387464 2.478029 3.504769 4.295168 1.560960 0.000000 6.802699 2.338816 1.409809 1.466218 2.475340 3.616052 2.622114 1.539709 0.000000 7.776308 3.827981 2.918444 4.564311 5.692757 6.435300 1.540645 2.563414 3.235739 0.000000 9.821852 2.843518 4.444034 4.961919 5.860911 6.641140 1.542921 2.499289 3.916551 2.489807 0.000000 7.948570 3.052319 3.573097 4.376132 4.993943 6.490139 1.537086 2.557331 3.040799 2.516304 2.512782 0.000000 7.823617 3.394313 2.986664 1.344207 2.212815 1.326258 4.653805 3.151869 2.527317 5.140421 5.532236 5.433664 0.000000 4.536098 4.733740 1.379209 3.119907 3.893591 4.803810 4.100079 3.657282 2.419455 3.826728 5.605041 4.256483 3.820515 0.000000 8.101378 4.074767 4.322463 2.091569 1.320361 1.363725 5.855020 4.381884 3.506263 6.643490 6.744522 6.194118 2.101423 4.768423 0.000000 4.033343 5.126919 2.456344 3.268785 3.537124 4.836686 4.912376 4.360072 2.897492 4.938327 6.425610 4.729049 4.154878 1.394506 4.455749 0.000000 4.025652 5.870413 2.339959 4.389105 5.248132 5.891213 4.796255 4.630142 3.643361 4.069251 6.251844 5.031106 4.871692 1.396804 6.023274 2.422855 0.000000 2.732368 6.501020 3.705359 4.607364 4.724416 5.956112 6.133210 5.720680 4.286204 5.999095 7.668943 5.808818 5.400398 2.409608 5.534496 1.395879 2.788464 0.000000 2.735119 7.100112 3.629151 5.457661 6.110262 6.836689 6.040089 5.927412 4.821100 5.306618 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4.337859 1.774613 1.763263 0.000000 8.492771 2.707163 4.124096 4.347202 4.715845 6.370886 2.186592 2.761045 3.242025 3.480385 2.811263 1.093339 5.470136 4.823460 5.915150 5.064405 5.786451 6.180975 6.786102 6.942261 3.793696 2.722302 4.336285 3.803131 3.744297 3.793600 3.224559 2.594549 0.000000 8.442461 3.985675 4.456725 5.456311 6.083747 7.564163 2.167539 3.501857 4.092006 2.780469 2.696958 1.093734 6.478757 5.052565 7.287237 5.570493 5.630066 6.527487 6.580180 6.968301 4.315472 3.752486 3.802534 2.614195 3.081702 3.732480 2.516785 2.970917 1.768953 0.000000 6.893707 3.560586 3.114043 4.176178 4.732327 6.362461 2.191591 2.889878 2.801175 2.741821 3.479486 1.093884 5.324510 3.479526 5.991625 3.831260 4.245435 4.805335 5.144250 5.369406 3.826512 2.258735 3.737900 3.134082 2.504654 4.341786 3.750555 3.784637 1.774045 1.763800 0.000000 9.941639 0.963613 4.275078 3.441461 4.057007 4.633590 2.786047 1.966738 3.165554 4.097808 2.627995 3.577378 3.860615 5.522199 4.669868 6.023170 6.573773 7.405755 7.857500 8.203655 2.226501 3.549842 4.170168 4.788058 4.726124 2.649755 3.693707 2.233029 3.249014 4.360202 4.262554 0.000000 8.037220 3.691857 2.951880 2.133218 3.239859 2.152391 4.559511 3.169410 2.847828 4.801653 5.349758 5.583619 1.078137 3.926363 3.158415 4.577967 4.739528 5.800102 5.924516 6.365442 2.583953 3.848166 4.374977 5.872475 4.793111 5.018007 6.313991 5.690153 5.781815 6.554545 5.540255 3.993909 0.000000 8.606728 4.905805 5.334914 3.132142 2.099149 2.154734 6.815062 5.368237 4.494654 7.669762 7.665204 7.038238 3.142668 5.658801 1.078726 5.156188 6.917179 6.092333 7.638277 7.265278 5.586354 4.590730 7.734572 8.698473 7.502718 7.751764 8.691728 7.470706 6.654755 8.124795 6.819728 5.472482 4.170858 0.000000 4.869276 4.628125 2.757292 2.757453 2.678341 4.314479 4.884801 4.150003 2.647189 5.237007 6.322037 4.615828 3.804100 2.168641 3.684657 1.080788 3.412690 2.136970 3.881697 3.377677 4.759292 2.196106 5.694799 6.121266 4.569514 6.774043 7.014024 6.526679 4.716770 5.551685 3.814245 5.562883 4.451413 4.300777 0.000000 4.887831 5.950235 2.525248 4.748704 5.796912 6.200461 4.621154 4.590819 3.918295 3.617504 5.950190 5.105231 5.067078 2.145212 6.519273 3.397155 1.082903 3.871251 2.152891 3.386803 4.534765 4.370629 3.611400 4.280878 2.697209 6.054939 6.281591 6.788349 5.970122 5.611061 4.484967 6.530439 4.710048 7.485301 4.302292 0.000000 2.873248 7.036221 4.596822 5.116742 4.948125 6.320115 6.893121 6.428087 4.955172 6.910378 8.408670 6.422807 5.954068 3.390636 5.711061 2.149339 3.870939 1.082487 3.404583 2.151553 6.988637 4.484310 7.416801 7.640589 5.998309 8.916109 8.936516 8.709889 6.654173 7.147834 5.412087 7.973618 6.492776 6.093118 2.452399 4.953725 0.000000 2.876904 7.997206 4.488208 6.433093 7.151323 7.745048 6.743423 6.751693 5.761574 5.816989 8.168532 6.816035 6.848529 3.397212 7.857509 3.883684 2.148768 3.404203 1.082456 2.156396 6.868133 5.888690 6.004021 6.301354 4.766329 8.418328 8.410991 8.942341 7.625292 7.228345 5.934974 8.706574 6.692702 8.650475 4.964116 2.486028 4.298726 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340293 0.1865682 0.1446434 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1714.0535699601 38 38 38 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 -0.0439903344 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 576 A 556 A 556 881 576 78 78 1705.1108102609 38 38 38 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 -0.0432214065 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 576 A 556 A 556 881 576 78 78 1713.9767297956 38 38 38 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 -0.0439195705 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 576 A 556 A 556 881 576 78 78 1713.5576090063 38 38 38 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 -0.0439060939 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 576 A 556 A 556 881 576 78 78 1713.4886742747 38 38 38 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 -0.0439063664 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 576 A 556 A 556 881 576 78 78 1713.8254190594 38 38 38 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 -0.0439553173 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 576 A 556 A 556 881 576 78 78 1713.9563171970 38 38 38 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 -0.0439763041 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 576 A 556 A 556 881 576 78 78 1714.1549780119 38 38 38 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 -0.0440242167 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 576 A 556 A 556 881 576 78 78 1714.3897470706 38 38 38 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 -0.0440988778 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 576 A 556 A 556 881 576 78 78 1714.0797455564 38 38 38 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 -0.0440339662 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 576 A 556 A 556 881 576 78 78 1714.0067634593 38 38 38 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 -0.0441211072 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 576 A 556 A 556 881 576 78 78 1714.0791284971 38 38 38 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 -0.0441373561 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 576 A 556 A 556 881 576 78 78 1713.9110161467 38 38 38 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 -0.0440466797 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 576 A 556 A 556 881 576 78 78 1713.9785008563 38 38 38 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 -0.0441852100 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 576 A 556 A 556 881 576 78 78 1713.9774061547 38 38 38 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 -0.0441103793 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 576 A 556 A 556 881 576 78 78 1713.9227059045 38 38 38 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 -0.0441360265 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 576 A 556 A 556 881 576 78 78 1713.8953155251 38 38 38 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 -0.0441267768 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 576 A 556 A 556 881 576 78 78 1714.0095327319 38 38 38 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 -0.0441191585 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 576 A 556 A 556 881 576 78 78 1713.8572278185 38 38 38 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 -0.0441234379 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 576 A 556 A 556 881 576 78 78 1713.8608873407 38 38 38 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 -0.0441287600 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 576 A 556 A 556 881 576 78 78 1713.9750959288 38 38 38 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 -0.0441176066 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 576 A 556 A 556 881 576 78 78 1713.8599320200 38 38 38 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 -0.0441303515 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 576 A 556 A 556 881 576 78 78 1713.8624461457 38 38 38 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 -0.0441323998 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 576 A 556 A 556 881 576 78 78 1713.9723499595 38 38 38 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 -0.0441143823 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 576 A 556 A 556 881 576 78 78 1713.8727684869 38 38 38 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 -0.0441326483 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= 556 RedAO= T EigKep= 1.53D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.47D-07 NBFU= 554 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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.00419415279 -1319.21614348015 -0.211949327362 -1319.49936219213 -0.283218711979 -1319.51654480269 -0.017182610557 -1319.52633879563 -0.009793992938 -1319.52667992734 -0.000341131717 -1319.52672053354 -0.000040606194 -1319.52672311794 -0.000002584407 -1319.52672328576 -0.000000167818 -1319.52672331236 -0.000000026601 -1319.52672331392 -0.000000001561 -1319.52672331434 -0.000000000412 -1319.52672331424 0.000000000097 -1319.52672331424 0.000000000004 -1319.52672331427 -0.000000000035 -1319.52672331 15 1.315388664823e+03 -6.547771413583e+03 2.186490380520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. 1.48985988e+00 -1.98001555e+00 -6.25771173e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015200153 -0.001036740 0.003039421 0.008589214 0.009378376 0.004964782 0.005452813 -0.007101881 -0.008319962 0.001137205 -0.010235702 -0.003247468 -0.003285558 0.003317525 0.018109749 0.000458869 0.011803218 -0.010420797 0.000809340 -0.001932640 0.000689770 -0.007119506 -0.008260030 -0.006951574 0.004205683 -0.001516215 0.008872391 -0.003110856 -0.004225313 -0.002614390 0.005639212 -0.001748330 -0.000194775 -0.001876378 -0.000897594 0.005721315 0.002167686 -0.010215492 -0.012861433 -0.006591157 -0.000918618 0.001885189 -0.001805604 0.017570543 0.003909926 0.002094297 0.004640409 0.003350033 0.001542645 -0.003070102 -0.003845425 -0.001245425 0.003283724 0.003717573 -0.002297912 -0.003710017 -0.002886201 0.007793807 0.000445210 -0.001578458 -0.000539270 0.001610462 0.001492414 0.000706255 -0.000291107 -0.002212612 0.000427102 0.000959732 -0.001506122 0.001060709 -0.001281205 0.001125725 -0.001782962 0.002208652 0.000391287 -0.000388497 0.000884381 -0.001689500 -0.000399511 -0.001698873 0.000689200 -0.000181044 0.002080040 0.000642575 0.000914675 0.001796872 -0.000149894 0.001082216 -0.001705156 -0.000035824 -0.001353852 0.000650816 -0.000924360 0.002579650 0.000785480 -0.000106308 0.000028664 -0.001354833 0.001043487 -0.000068237 0.000493681 0.000323894 0.001092835 -0.000708336 -0.000646148 0.001632093 0.000131117 -0.000180930 -0.001028058 0.000425338 0.000643478 -0.001140992 -0.000557390 -0.000240028 0.018109749 0.004745552 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.52921139815 -1319.53037060179 -0.001159203640 -1319.53037329454 -0.000002692748 -1319.53038405301 -0.000010758466 -1319.53038679468 -0.000002741669 -1319.53038689262 -0.000000097947 -1319.53038690323 -0.000000010600 -1319.53038690470 -0.000000001472 -1319.53038690474 -0.000000000047 -1319.53038690491 -0.000000000162 -1319.53038690481 0.000000000094 -1319.53038690 11 1.314787830459e+03 -6.522231444893e+03 2.174076186282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT172633.200S Thu Sep 2 13:36:33 2021 1.34104191e+00 -1.97300622e+00 -6.88973347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5303869 2.004E-9 5.071E-6 2.240691,-3.7239798,1.4832889,-7.512447,-2.3666291,7.4495936 C01 [X(C14H18Cl1N3O2)] 1.5722822 -1.8851647 -0.374051 -0.000004000 -0.000007795 -0.000000793 -0.000005313 -0.000001817 -0.000003652 0.000004724 -0.000000986 -0.000008783 0.000007381 0.000005599 0.000008022 -0.000003087 -0.000004872 0.000007105 0.000001582 0.000011833 0.000010468 0.000002780 0.000004933 -0.000005826 0.000008326 -0.000000406 0.000005952 -0.000002416 0.000008329 0.000013273 0.000009580 0.000000679 -0.000004312 -0.000004417 0.000000837 -0.000005646 0.000000569 -0.000002655 -0.000004824 -0.000016994 -0.000005667 0.000001179 -0.000009388 -0.000001019 -0.000000213 -0.000007404 0.000000303 0.000006495 0.000001684 -0.000005481 0.000002755 0.000008441 0.000000163 -0.000003325 -0.000000406 -0.000002875 0.000002773 -0.000002054 -0.000000610 -0.000001329 0.000006257 -0.000006087 -0.000003918 -0.000002313 0.000008508 -0.000000276 -0.000001012 -0.000003530 0.000000101 0.000000602 0.000005117 -0.000004966 0.000003170 0.000001117 -0.000006086 -0.000001699 0.000000144 -0.000004402 0.000003040 0.000005261 -0.000004572 0.000003487 0.000002443 -0.000005374 0.000002996 0.000001245 0.000000479 0.000001037 -0.000003075 -0.000001370 0.000002033 -0.000004851 -0.000005273 -0.000000397 -0.000003601 -0.000001167 -0.000000747 0.000003747 0.000003086 0.000000928 0.000007504 0.000004393 -0.000004688 0.000000364 0.000011838 -0.000005399 -0.000003275 0.000003621 0.000000797 0.000001244 -0.000004203 -0.000000939 -0.000007728 0.000003506 0.000003260 -0.000003040 -0.000004735 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF18 water EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimenol_RR CONF18 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF18/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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7687 1.4344 0.9636 1.4098 1.3792 1.3613 1.4662 1.3442 1.3204 1.3263 1.3637 1.561 1.5406 1.5429 1.5371 1.5397 1.0963 1.0897 1.0945 1.0941 1.0892 1.0953 1.0931 1.0927 1.0933 1.0937 1.0939 1.0781 1.3945 1.3968 1.0787 1.3959 1.0808 1.3893 1.0829 1.388 1.0825 1.3928 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.6049 120.3334 122.1518 109.747 128.0706 102.5016 102.7329 111.4759 107.2605 111.2691 107.6939 109.6873 109.3401 111.6828 103.6421 109.6504 115.4839 108.4044 107.7855 109.2831 108.0021 112.4629 111.028 105.9425 110.1459 111.2479 109.1515 112.2919 107.8473 108.1962 107.9558 111.0895 109.6465 112.0824 107.9209 108.4027 107.547 111.3408 109.807 111.7087 107.9619 108.406 107.4652 110.1751 123.0641 126.7593 124.6449 114.8983 120.4539 114.8422 121.7604 123.3971 119.4327 121.8411 118.7234 120.1408 119.2503 120.6079 119.6294 119.7459 120.6232 119.0684 120.2515 120.6792 119.4068 119.3213 121.2717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 77.9804 -157.0628 -42.2015 -84.6098 154.4988 32.7477 13.164 -167.4546 178.3514 0.2123 126.6402 -114.3291 5.2457 -55.5848 63.4459 -176.9793 -0.3597 -179.9475 -178.3583 2.0539 -0.0013 179.8226 0.3312 179.9001 -0.2056 179.9737 -170.7663 71.1552 -49.8563 -53.1046 -171.1831 67.8054 66.4391 -51.6393 -172.6508 50.8622 169.7529 -70.5721 -66.5377 52.353 172.028 174.558 -66.5514 53.1236 -55.3793 -174.5792 66.0606 64.7223 -54.4776 -173.8378 -176.1515 64.6486 -54.7116 -52.9346 -172.4477 68.4258 -176.7514 63.7355 -55.391 65.3642 -54.1489 -173.2754 172.8035 53.0062 -64.0249 -64.727 175.4758 58.4446 56.6187 -63.1785 179.7903 179.9975 0.6145 0.6484 -178.7346 -179.8252 0.5101 -0.4156 179.9197 -0.4177 -179.9793 178.9845 -0.5771 -0.049 -179.7141 179.6111 -0.0539 -179.89 -0.0452 -0.3323 179.5125 -179.8753 0.2798 -0.2117 179.9433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00159 0.00175 0.00286 0.00367 0.00390 0.00411 0.00601 0.00727 0.01566 0.01712 0.01785 0.01976 0.02126 0.02369 0.02420 0.02679 0.02719 0.02967 0.03063 0.03710 0.04088 0.04433 0.04526 0.04535 0.04555 0.04631 0.04655 0.04820 0.05078 0.05317 0.05719 0.05901 0.06208 0.06437 0.07248 0.07432 0.08182 0.10927 0.11103 0.11402 0.11765 0.11784 0.11838 0.11950 0.12291 0.12464 0.12865 0.13403 0.14115 0.14376 0.14511 0.15263 0.15379 0.15784 0.15920 0.16963 0.17452 0.17805 0.18497 0.19150 0.19346 0.19658 0.20712 0.21597 0.22368 0.24034 0.24830 0.25424 0.26933 0.27460 0.28065 0.28337 0.30412 0.31742 0.32161 0.32897 0.33010 0.33091 0.33182 0.33217 0.33290 0.33404 0.33791 0.34039 0.34088 0.34215 0.35061 0.35913 0.35984 0.36094 0.36219 0.36313 0.37200 0.37556 0.38514 0.40024 0.40788 0.41580 0.42320 0.43073 0.46092 0.46789 0.48976 0.50387 0.52688 0.55022 0.57641 Angle between quadratic step and forces= 74.59 degrees. 1 2 0.00070025 0.00000018 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.34236 2.71065 1.82097 2.66415 2.60633 2.57249 2.77075 2.54018 2.49512 2.50626 2.57707 2.94979 2.91140 2.91570 2.90467 2.90963 2.07173 2.05928 2.06837 2.06748 2.05824 2.06982 2.06573 2.06484 2.06611 2.06686 2.06714 2.03738 2.63523 2.63958 2.03850 2.63783 2.04239 2.62543 2.04639 2.62301 2.04560 2.63198 2.04555 1.89551 2.10021 2.13195 1.91545 2.23525 1.78899 1.79303 1.94562 1.87205 1.94201 1.87961 1.91440 1.90835 1.94923 1.80890 1.91376 2.01557 1.89201 1.88121 1.90735 1.88499 1.96285 1.93780 1.84904 1.92241 1.94164 1.90505 1.95986 1.88229 1.88838 1.88418 1.93888 1.91369 1.95621 1.88357 1.89198 1.87705 1.94326 1.91649 1.94968 1.88429 1.89204 1.87562 1.92292 2.14787 2.21237 2.17546 2.00535 2.10232 2.00438 2.12512 2.15369 2.08449 2.12653 2.07211 2.09685 2.08131 2.10501 2.08793 2.08996 2.10527 2.07814 2.09878 2.10625 2.08404 2.08255 2.11659 1.36101 -2.74126 -0.73656 -1.47672 2.69651 0.57156 0.22975 -2.92263 3.11282 0.00371 2.21029 -1.99542 0.09155 -0.97014 1.10734 -3.08887 -0.00628 -3.14068 -3.11294 0.03585 -0.00002 3.13850 0.00578 3.13985 -0.00359 3.14113 -2.98043 1.24189 -0.87016 -0.92685 -2.98771 1.18343 1.15958 -0.90128 -3.01333 0.88771 2.96275 -1.23172 -1.16130 0.91373 3.00246 3.04661 -1.16154 0.92718 -0.96655 -3.04698 1.15297 1.12962 -0.95081 -3.03404 -3.07442 1.12833 -0.95490 -0.92388 -3.00978 1.19426 -3.08489 1.11239 -0.96676 1.14082 -0.94508 -3.02423 3.01599 0.92513 -1.11745 -1.12970 3.06263 1.02005 0.98818 -1.10267 3.13793 3.14155 0.01073 0.01132 -3.11951 -3.13854 0.00890 -0.00725 3.14019 -0.00729 -3.14123 3.12387 -0.01007 -0.00086 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0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00022 -0.00018 -0.00028 0.00035 0.00042 0.00036 -0.00018 -0.00016 0.00021 -0.00007 0.00063 0.00048 0.00062 0.00097 0.00082 0.00096 0.00010 -0.00003 -0.00021 -0.00033 0.00002 0.00003 -0.00008 0.00005 0.00004 0.00002 -0.00029 -0.00037 -0.00026 -0.00027 -0.00034 -0.00024 -0.00028 -0.00035 -0.00025 -0.00009 -0.00005 -0.00008 -0.00012 -0.00009 -0.00012 -0.00008 -0.00005 -0.00008 0.00000 -0.00001 0.00002 0.00006 0.00005 0.00008 0.00001 -0.00000 0.00003 -0.00005 -0.00005 -0.00003 -0.00009 -0.00009 -0.00007 -0.00005 -0.00005 -0.00004 -0.00036 -0.00023 -0.00034 -0.00032 -0.00018 -0.00030 -0.00034 -0.00020 -0.00032 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 0.00002 -0.00004 -0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00004 -0.00001 -0.00000 0.00005 0.00000 -0.00000 -0.00000 -0.00004 -0.00001 0.00000 0.00005 -0.00001 0.00000 0.00005 -0.00011 -0.00007 -0.00010 0.00002 0.00002 0.00004 0.00009 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00022 -0.00018 -0.00028 0.00035 0.00042 0.00036 -0.00018 -0.00016 0.00021 -0.00007 0.00063 0.00048 0.00062 0.00097 0.00082 0.00096 0.00010 -0.00003 -0.00020 -0.00033 0.00002 0.00003 -0.00008 0.00005 0.00004 0.00002 -0.00029 -0.00037 -0.00026 -0.00027 -0.00034 -0.00024 -0.00028 -0.00035 -0.00025 -0.00009 -0.00005 -0.00008 -0.00012 -0.00009 -0.00012 -0.00008 -0.00005 -0.00008 0.00000 -0.00001 0.00002 0.00006 0.00005 0.00008 0.00001 -0.00000 0.00003 -0.00005 -0.00005 -0.00003 -0.00009 -0.00009 -0.00007 -0.00005 -0.00005 -0.00004 -0.00036 -0.00023 -0.00034 -0.00032 -0.00018 -0.00030 -0.00034 -0.00020 -0.00032 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00003 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00004 -0.00003 3.34239 2.71061 1.82096 2.66416 2.60634 2.57247 2.77076 2.54018 2.49513 2.50629 2.57706 2.94978 2.91140 2.91569 2.90468 2.90965 2.07174 2.05927 2.06837 2.06749 2.05826 2.06982 2.06573 2.06486 2.06611 2.06686 2.06715 2.03738 2.63524 2.63957 2.03850 2.63783 2.04239 2.62543 2.04639 2.62302 2.04560 2.63198 2.04555 1.89553 2.10020 2.13198 1.91547 2.23522 1.78898 1.79303 1.94567 1.87205 1.94201 1.87961 1.91437 1.90834 1.94924 1.80895 1.91376 2.01558 1.89206 1.88110 1.90728 1.88489 1.96287 1.93783 1.84908 1.92250 1.94167 1.90504 1.95985 1.88231 1.88837 1.88417 1.93889 1.91370 1.95622 1.88357 1.89199 1.87701 1.94327 1.91648 1.94970 1.88430 1.89204 1.87561 1.92290 2.14789 2.21237 2.17547 2.00533 2.10233 2.00438 2.12512 2.15369 2.08449 2.12656 2.07209 2.09684 2.08132 2.10500 2.08792 2.08996 2.10528 2.07814 2.09877 2.10626 2.08404 2.08255 2.11660 1.36079 -2.74144 -0.73684 -1.47637 2.69693 0.57192 0.22957 -2.92279 3.11303 0.00364 2.21092 -1.99494 0.09218 -0.96917 1.10816 -3.08791 -0.00618 -3.14070 -3.11314 0.03552 -0.00001 3.13853 0.00570 3.13990 -0.00355 3.14116 -2.98073 1.24153 -0.87042 -0.92712 -2.98805 1.18319 1.15930 -0.90163 -3.01358 0.88763 2.96269 -1.23180 -1.16142 0.91365 3.00234 3.04653 -1.16159 0.92710 -0.96655 -3.04699 1.15300 1.12968 -0.95076 -3.03396 -3.07442 1.12833 -0.95487 -0.92393 -3.00983 1.19422 -3.08498 1.11231 -0.96683 1.14077 -0.94513 -3.02426 3.01563 0.92491 -1.11779 -1.13002 3.06245 1.01975 0.98785 -1.10287 3.13762 3.14154 0.01074 0.01128 -3.11952 -3.13854 0.00890 -0.00722 3.14021 -0.00728 -3.14123 3.12386 -0.01009 -0.00086 -3.13659 3.13481 -0.00092 -3.13965 -0.00077 -0.00577 3.13311 -3.13944 0.00486 -0.00373 3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.003256 0.000700 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.186419e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.8727684869 38 38 38 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 -0.0441326483 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.073598 0.000000 5.911238 3.578084 0.000000 7.207410 2.701872 2.345765 0.000000 7.412580 3.275926 3.461974 1.361303 0.000000 8.380064 4.207716 4.180229 2.189879 2.261868 0.000000 8.289647 2.479649 3.029326 3.898329 4.844772 5.834476 0.000000 8.122819 1.434413 2.387464 2.478029 3.504769 4.295168 1.560960 0.000000 6.802699 2.338816 1.409809 1.466218 2.475340 3.616052 2.622114 1.539709 0.000000 7.776308 3.827981 2.918444 4.564311 5.692757 6.435300 1.540645 2.563414 3.235739 0.000000 9.821852 2.843518 4.444034 4.961919 5.860911 6.641140 1.542921 2.499289 3.916551 2.489807 0.000000 7.948570 3.052319 3.573097 4.376132 4.993943 6.490139 1.537086 2.557331 3.040799 2.516304 2.512782 0.000000 7.823617 3.394313 2.986664 1.344207 2.212815 1.326258 4.653805 3.151869 2.527317 5.140421 5.532236 5.433664 0.000000 4.536098 4.733740 1.379209 3.119907 3.893591 4.803810 4.100079 3.657282 2.419455 3.826728 5.605041 4.256483 3.820515 0.000000 8.101378 4.074767 4.322463 2.091569 1.320361 1.363725 5.855020 4.381884 3.506263 6.643490 6.744522 6.194118 2.101423 4.768423 0.000000 4.033343 5.126919 2.456344 3.268785 3.537124 4.836686 4.912376 4.360072 2.897492 4.938327 6.425610 4.729049 4.154878 1.394506 4.455749 0.000000 4.025652 5.870413 2.339959 4.389105 5.248132 5.891213 4.796255 4.630142 3.643361 4.069251 6.251844 5.031106 4.871692 1.396804 6.023274 2.422855 0.000000 2.732368 6.501020 3.705359 4.607364 4.724416 5.956112 6.133210 5.720680 4.286204 5.999095 7.668943 5.808818 5.400398 2.409608 5.534496 1.395879 2.788464 0.000000 2.735119 7.100112 3.629151 5.457661 6.110262 6.836689 6.040089 5.927412 4.821100 5.306618 7.522567 6.058527 5.966148 2.414564 6.857391 2.801230 1.389317 2.423548 0.000000 1.768703 7.353741 4.143031 5.531108 5.877208 6.851405 6.602318 6.370077 5.061963 6.140908 8.137375 6.381736 6.175357 2.767397 6.634165 2.406433 2.397984 1.388039 1.392786 0.000000 8.495574 2.077761 2.585476 2.727056 3.940908 4.128250 2.172348 1.096314 2.145652 2.705745 2.772703 3.487693 2.912294 3.962691 4.551976 4.857152 4.762363 6.204596 6.127913 6.727598 0.000000 6.559170 2.611142 2.085437 2.053050 2.494201 4.214124 2.866015 2.171162 1.089721 3.644736 4.200821 2.693686 3.341153 2.603610 3.750307 2.649697 3.903037 3.963857 4.892022 4.899263 3.055221 0.000000 8.183208 4.053191 3.075129 4.637237 5.895773 6.242101 2.189481 2.752105 3.522787 1.094534 2.792373 3.478829 4.924660 4.121497 6.672144 5.364320 4.255575 6.454133 5.565456 6.525504 2.437235 4.194043 0.000000 8.318758 4.613476 3.950179 5.617200 6.694691 7.512727 2.162527 3.498415 4.252528 1.094066 2.642513 2.795721 6.223678 4.712862 7.687685 5.786344 4.793195 6.740183 5.910093 6.781572 3.673423 4.522922 1.768899 0.000000 6.704365 4.264032 2.373303 4.407865 5.495109 6.345289 2.198391 2.920413 3.042886 1.089173 3.461220 2.732866 5.064630 2.967805 6.489438 4.109891 3.068983 5.051205 4.248947 5.095560 3.162079 3.356786 1.768854 1.765784 0.000000 10.255693 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5.611061 4.484967 6.530439 4.710048 7.485301 4.302292 0.000000 2.873248 7.036221 4.596822 5.116742 4.948125 6.320115 6.893121 6.428087 4.955172 6.910378 8.408670 6.422807 5.954068 3.390636 5.711061 2.149339 3.870939 1.082487 3.404583 2.151553 6.988637 4.484310 7.416801 7.640589 5.998309 8.916109 8.936516 8.709889 6.654173 7.147834 5.412087 7.973618 6.492776 6.093118 2.452399 4.953725 0.000000 2.876904 7.997206 4.488208 6.433093 7.151323 7.745048 6.743423 6.751693 5.761574 5.816989 8.168532 6.816035 6.848529 3.397212 7.857509 3.883684 2.148768 3.404203 1.082456 2.156396 6.868133 5.888690 6.004021 6.301354 4.766329 8.418328 8.410991 8.942341 7.625292 7.228345 5.934974 8.706574 6.692702 8.650475 4.964116 2.486028 4.298726 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340293 0.1865682 0.1446434 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= 556 RedAO= T EigKep= 1.53D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.47D-07 NBFU= 554 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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53038690478 -1319.53038690 1 1.314787831126e+03 -6.522231446476e+03 2.174076187197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11752 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 2.04D+02 7.12D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 3.46D+01 1.46D+00. 114 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 2.69D-01 4.36D-02. 114 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 1.45D-03 3.28D-03. 114 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 3.90D-06 2.59D-04. 100 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 7.48D-09 1.04D-05. 44 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 1.04D-11 3.23D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 1.36D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 717 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.847 13.036 275.703 -12.752 28.383 269.503 321.211 13.108 282.597 -16.328 33.129 290.397 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73875.600S Thu Sep 2 14:55:02 2021 1.34104194e+00 -1.97300610e+00 -6.88973046e-01 3.16846983e+02 1.30364817e+01 2.75703399e+02 -1.27520821e+01 2.83831571e+01 2.69503079e+02 -5.9139 -4.2232 -0.0012 -0.0005 0.0013 10.6453 16.2189 23.5941 40.5626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1921 22.8428 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-0.0083663 0.0268972 -0.0032361 0.0349896 0.3598991 0.0248789 0.0345594 0.0518344 0.4258116 -0.0959584 0.011881 -0.090673 0.3535297 0.2115986 0.0120169 0.0102255 0.0059471 0.1079688 -0.0044928 0.0141484 -0.0380376 0.130364 0.1984087 0.0171517 0.018623 0.0163919 0.0258047 -0.0424109 0.0210991 -0.0333834 0.0987366 0.084189 -0.0569961 -0.0429266 -0.0575399 0.1150767 -0.069543 -0.0177731 -0.073413 0.1696115 0.0711947 0.0308572 0.0722559 0.037297 0.1048251 -0.0950983 0.0703423 -0.0944544 0.1046276 0.0798306 0.0360183 0.0689031 0.0332611 0.1104538 -0.0816824 0.0621543 -0.083484 0.1045738 0.0696578 -0.0851523 -0.0307154 -0.0738776 0.0838009 -0.068623 -0.0177385 -0.0676514 0.1438797 311.757561|14.9568784|289.3681935|-20.8536615|22.1975166|260.9277067 -0.000004012 -0.000007798 -0.000000792 -0.000005312 -0.000001816 -0.000003651 0.000004738 -0.000000984 -0.000008789 0.000007378 0.000005593 0.000008028 -0.000003090 -0.000004870 0.000007110 0.000001584 0.000011839 0.000010461 0.000002779 0.000004936 -0.000005823 0.000008311 -0.000000407 0.000005952 -0.000002403 0.000008319 0.000013278 0.000009582 0.000000682 -0.000004310 -0.000004418 0.000000836 -0.000005646 0.000000570 -0.000002655 -0.000004828 -0.000016994 -0.000005664 0.000001171 -0.000009379 -0.000001006 -0.000000206 -0.000007403 0.000000300 0.000006498 0.000001663 -0.000005472 0.000002770 0.000008421 0.000000155 -0.000003326 -0.000000390 -0.000002872 0.000002772 -0.000002031 -0.000000614 -0.000001340 0.000006243 -0.000006089 -0.000003913 -0.000002312 0.000008508 -0.000000275 -0.000001012 -0.000003529 0.000000096 0.000000602 0.000005116 -0.000004967 0.000003169 0.000001116 -0.000006086 -0.000001699 0.000000143 -0.000004402 0.000003040 0.000005261 -0.000004572 0.000003487 0.000002443 -0.000005374 0.000002996 0.000001245 0.000000479 0.000001036 -0.000003076 -0.000001370 0.000002032 -0.000004851 -0.000005273 -0.000000396 -0.000003601 -0.000001167 -0.000000745 0.000003747 0.000003085 0.000000928 0.000007502 0.000004391 -0.000004688 0.000000367 0.000011838 -0.000005399 -0.000003278 0.000003619 0.000000797 0.000001245 -0.000004203 -0.000000937 -0.000007734 0.000003501 0.000003259 -0.000003039 -0.000004735 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF18/o #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 triadimenol_RR CONF18 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.8727684869 38 38 38 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 -0.0441326483 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.073598 0.000000 5.911238 3.578084 0.000000 7.207410 2.701872 2.345765 0.000000 7.412580 3.275926 3.461974 1.361303 0.000000 8.380064 4.207716 4.180229 2.189879 2.261868 0.000000 8.289647 2.479649 3.029326 3.898329 4.844772 5.834476 0.000000 8.122819 1.434413 2.387464 2.478029 3.504769 4.295168 1.560960 0.000000 6.802699 2.338816 1.409809 1.466218 2.475340 3.616052 2.622114 1.539709 0.000000 7.776308 3.827981 2.918444 4.564311 5.692757 6.435300 1.540645 2.563414 3.235739 0.000000 9.821852 2.843518 4.444034 4.961919 5.860911 6.641140 1.542921 2.499289 3.916551 2.489807 0.000000 7.948570 3.052319 3.573097 4.376132 4.993943 6.490139 1.537086 2.557331 3.040799 2.516304 2.512782 0.000000 7.823617 3.394313 2.986664 1.344207 2.212815 1.326258 4.653805 3.151869 2.527317 5.140421 5.532236 5.433664 0.000000 4.536098 4.733740 1.379209 3.119907 3.893591 4.803810 4.100079 3.657282 2.419455 3.826728 5.605041 4.256483 3.820515 0.000000 8.101378 4.074767 4.322463 2.091569 1.320361 1.363725 5.855020 4.381884 3.506263 6.643490 6.744522 6.194118 2.101423 4.768423 0.000000 4.033343 5.126919 2.456344 3.268785 3.537124 4.836686 4.912376 4.360072 2.897492 4.938327 6.425610 4.729049 4.154878 1.394506 4.455749 0.000000 4.025652 5.870413 2.339959 4.389105 5.248132 5.891213 4.796255 4.630142 3.643361 4.069251 6.251844 5.031106 4.871692 1.396804 6.023274 2.422855 0.000000 2.732368 6.501020 3.705359 4.607364 4.724416 5.956112 6.133210 5.720680 4.286204 5.999095 7.668943 5.808818 5.400398 2.409608 5.534496 1.395879 2.788464 0.000000 2.735119 7.100112 3.629151 5.457661 6.110262 6.836689 6.040089 5.927412 4.821100 5.306618 7.522567 6.058527 5.966148 2.414564 6.857391 2.801230 1.389317 2.423548 0.000000 1.768703 7.353741 4.143031 5.531108 5.877208 6.851405 6.602318 6.370077 5.061963 6.140908 8.137375 6.381736 6.175357 2.767397 6.634165 2.406433 2.397984 1.388039 1.392786 0.000000 8.495574 2.077761 2.585476 2.727056 3.940908 4.128250 2.172348 1.096314 2.145652 2.705745 2.772703 3.487693 2.912294 3.962691 4.551976 4.857152 4.762363 6.204596 6.127913 6.727598 0.000000 6.559170 2.611142 2.085437 2.053050 2.494201 4.214124 2.866015 2.171162 1.089721 3.644736 4.200821 2.693686 3.341153 2.603610 3.750307 2.649697 3.903037 3.963857 4.892022 4.899263 3.055221 0.000000 8.183208 4.053191 3.075129 4.637237 5.895773 6.242101 2.189481 2.752105 3.522787 1.094534 2.792373 3.478829 4.924660 4.121497 6.672144 5.364320 4.255575 6.454133 5.565456 6.525504 2.437235 4.194043 0.000000 8.318758 4.613476 3.950179 5.617200 6.694691 7.512727 2.162527 3.498415 4.252528 1.094066 2.642513 2.795721 6.223678 4.712862 7.687685 5.786344 4.793195 6.740183 5.910093 6.781572 3.673423 4.522922 1.768899 0.000000 6.704365 4.264032 2.373303 4.407865 5.495109 6.345289 2.198391 2.920413 3.042886 1.089173 3.461220 2.732866 5.064630 2.967805 6.489438 4.109891 3.068983 5.051205 4.248947 5.095560 3.162079 3.356786 1.768854 1.765784 0.000000 10.255693 3.096239 4.628220 5.068675 6.087335 6.486252 2.190084 2.701189 4.204176 2.775448 1.095300 3.476899 5.373031 5.901493 6.799608 6.841698 6.480228 8.121841 7.817425 8.535654 2.526616 4.725510 2.631408 3.024122 3.809461 0.000000 10.150436 3.885360 5.121752 5.927441 6.826330 7.683808 2.170184 3.459993 4.761927 2.667677 1.093139 2.781855 6.538678 6.166408 7.769041 7.024752 6.652035 8.175894 7.857181 8.532228 3.733876 4.950563 3.080149 2.351254 3.653272 1.769597 0.000000 10.373429 2.572976 5.008160 5.080590 5.774575 6.677937 2.200482 2.804211 4.197180 3.464165 1.092669 2.738087 5.713735 6.158196 6.644453 6.798711 6.970088 8.073360 8.216744 8.692104 3.239808 4.333934 3.820024 3.643702 4.337859 1.774613 1.763263 0.000000 8.492771 2.707163 4.124096 4.347202 4.715845 6.370886 2.186592 2.761045 3.242025 3.480385 2.811263 1.093339 5.470136 4.823460 5.915150 5.064405 5.786451 6.180975 6.786102 6.942261 3.793696 2.722302 4.336285 3.803131 3.744297 3.793600 3.224559 2.594549 0.000000 8.442461 3.985675 4.456725 5.456311 6.083747 7.564163 2.167539 3.501857 4.092006 2.780469 2.696958 1.093734 6.478757 5.052565 7.287237 5.570493 5.630066 6.527487 6.580180 6.968301 4.315472 3.752486 3.802534 2.614195 3.081702 3.732480 2.516785 2.970917 1.768953 0.000000 6.893707 3.560586 3.114043 4.176178 4.732327 6.362461 2.191591 2.889878 2.801175 2.741821 3.479486 1.093884 5.324510 3.479526 5.991625 3.831260 4.245435 4.805335 5.144250 5.369406 3.826512 2.258735 3.737900 3.134082 2.504654 4.341786 3.750555 3.784637 1.774045 1.763800 0.000000 9.941639 0.963613 4.275078 3.441461 4.057007 4.633590 2.786047 1.966738 3.165554 4.097808 2.627995 3.577378 3.860615 5.522199 4.669868 6.023170 6.573773 7.405755 7.857500 8.203655 2.226501 3.549842 4.170168 4.788058 4.726124 2.649755 3.693707 2.233029 3.249014 4.360202 4.262554 0.000000 8.037220 3.691857 2.951880 2.133218 3.239859 2.152391 4.559511 3.169410 2.847828 4.801653 5.349758 5.583619 1.078137 3.926363 3.158415 4.577967 4.739528 5.800102 5.924516 6.365442 2.583953 3.848166 4.374977 5.872475 4.793111 5.018007 6.313991 5.690153 5.781815 6.554545 5.540255 3.993909 0.000000 8.606728 4.905805 5.334914 3.132142 2.099149 2.154734 6.815062 5.368237 4.494654 7.669762 7.665204 7.038238 3.142668 5.658801 1.078726 5.156188 6.917179 6.092333 7.638277 7.265278 5.586354 4.590730 7.734572 8.698473 7.502718 7.751764 8.691728 7.470706 6.654755 8.124795 6.819728 5.472482 4.170858 0.000000 4.869276 4.628125 2.757292 2.757453 2.678341 4.314479 4.884801 4.150003 2.647189 5.237007 6.322037 4.615828 3.804100 2.168641 3.684657 1.080788 3.412690 2.136970 3.881697 3.377677 4.759292 2.196106 5.694799 6.121266 4.569514 6.774043 7.014024 6.526679 4.716770 5.551685 3.814245 5.562883 4.451413 4.300777 0.000000 4.887831 5.950235 2.525248 4.748704 5.796912 6.200461 4.621154 4.590819 3.918295 3.617504 5.950190 5.105231 5.067078 2.145212 6.519273 3.397155 1.082903 3.871251 2.152891 3.386803 4.534765 4.370629 3.611400 4.280878 2.697209 6.054939 6.281591 6.788349 5.970122 5.611061 4.484967 6.530439 4.710048 7.485301 4.302292 0.000000 2.873248 7.036221 4.596822 5.116742 4.948125 6.320115 6.893121 6.428087 4.955172 6.910378 8.408670 6.422807 5.954068 3.390636 5.711061 2.149339 3.870939 1.082487 3.404583 2.151553 6.988637 4.484310 7.416801 7.640589 5.998309 8.916109 8.936516 8.709889 6.654173 7.147834 5.412087 7.973618 6.492776 6.093118 2.452399 4.953725 0.000000 2.876904 7.997206 4.488208 6.433093 7.151323 7.745048 6.743423 6.751693 5.761574 5.816989 8.168532 6.816035 6.848529 3.397212 7.857509 3.883684 2.148768 3.404203 1.082456 2.156396 6.868133 5.888690 6.004021 6.301354 4.766329 8.418328 8.410991 8.942341 7.625292 7.228345 5.934974 8.706574 6.692702 8.650475 4.964116 2.486028 4.298726 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340293 0.1865682 0.1446434 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= 556 RedAO= T EigKep= 1.53D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.47D-07 NBFU= 554 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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53038690474 -1319.53038690 1 1.314787830416e+03 -6.522231446879e+03 2.174076188310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT746.600S Thu Sep 2 14:55:55 2021 GINC-BELVIS23 PAULAPLA 02-Sep-2021 0 Wavefunction triadimenol_RR CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5303869 RMSD=3.380e-09 Dipole=1.5722822,-1.8851648,-0.3740512 Quadrupole=2.240691,-3.7239798,1.4832888,-7.5124462,-2.3666287,7.4495933 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.3307469668 -1.0266516014 0.7437318716 0 3.5670383532 0.7290610856 0.4661288032 0 0.3795309172 -0.4372198039 -0.6662455781 0 1.2227184769 1.7379454966 -0.4206800516 0 1.0179293558 2.7862202704 0.4233155042 0 1.2751039953 3.5120176372 -1.7034483895 0 2.9277213752 -1.6662470619 0.4168198733 0 2.7028326623 -0.2318214281 -0.1562813724 0 1.2949765995 0.3537845903 0.0575175583 0 2.1700353262 -2.7269464989 -0.4044080534 0 4.4353853152 -1.9736860642 0.3026472156 0 2.5011633072 -1.7508576484 1.8911072421 0 1.3775938378 2.1899886924 -1.6770893186 0 -0.94226932 -0.5040050058 -0.2781730389 0 1.0584086461 3.822872101 -0.3934265137 0 -1.5433605611 0.3563885863 0.6400089669 0 -1.6844951446 -1.5165302612 -0.8905078944 0 -2.8931577855 0.1897644892 0.9542747577 0 -3.0292170536 -1.6798203717 -0.5818649082 0 -3.6200720981 -0.8226750664 0.3433623136 0 2.8950897019 -0.2561330014 -1.2353324497 0 1.0620044202 0.3920950285 1.1213545488 0 2.3821052233 -2.6268349918 -1.47352391 0 2.4944715412 -3.7233988265 -0.0900776106 0 1.091674935 -2.6651960062 -0.2643243961 0 4.7848724747 -1.8547878989 -0.7285674932 0 4.623594219 -3.0073219534 0.6045217047 0 5.0363181676 -1.327637742 0.9471830184 0 2.9805018965 -0.9712982674 2.4893651681 0 2.7912037351 -2.7204855312 2.3057793081 0 1.4173387653 -1.6561060762 2.0048098923 0 4.447003597 0.6450480582 0.0825226213 0 1.5515963702 1.5394113711 -2.5190230625 0 0.9254514687 4.8322293769 -0.0368163829 0 -0.9955413827 1.1597503451 1.1118205192 0 -1.1983530135 -2.172817306 -1.6015863803 0 -3.3649644583 0.8549752041 1.6660828926 0 -3.6049525101 -2.4667996922 -1.0518689229 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF18/o #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 triadimenol_RR CONF18 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.8727684869 38 38 38 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 -0.0441326483 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.073598 0.000000 5.911238 3.578084 0.000000 7.207410 2.701872 2.345765 0.000000 7.412580 3.275926 3.461974 1.361303 0.000000 8.380064 4.207716 4.180229 2.189879 2.261868 0.000000 8.289647 2.479649 3.029326 3.898329 4.844772 5.834476 0.000000 8.122819 1.434413 2.387464 2.478029 3.504769 4.295168 1.560960 0.000000 6.802699 2.338816 1.409809 1.466218 2.475340 3.616052 2.622114 1.539709 0.000000 7.776308 3.827981 2.918444 4.564311 5.692757 6.435300 1.540645 2.563414 3.235739 0.000000 9.821852 2.843518 4.444034 4.961919 5.860911 6.641140 1.542921 2.499289 3.916551 2.489807 0.000000 7.948570 3.052319 3.573097 4.376132 4.993943 6.490139 1.537086 2.557331 3.040799 2.516304 2.512782 0.000000 7.823617 3.394313 2.986664 1.344207 2.212815 1.326258 4.653805 3.151869 2.527317 5.140421 5.532236 5.433664 0.000000 4.536098 4.733740 1.379209 3.119907 3.893591 4.803810 4.100079 3.657282 2.419455 3.826728 5.605041 4.256483 3.820515 0.000000 8.101378 4.074767 4.322463 2.091569 1.320361 1.363725 5.855020 4.381884 3.506263 6.643490 6.744522 6.194118 2.101423 4.768423 0.000000 4.033343 5.126919 2.456344 3.268785 3.537124 4.836686 4.912376 4.360072 2.897492 4.938327 6.425610 4.729049 4.154878 1.394506 4.455749 0.000000 4.025652 5.870413 2.339959 4.389105 5.248132 5.891213 4.796255 4.630142 3.643361 4.069251 6.251844 5.031106 4.871692 1.396804 6.023274 2.422855 0.000000 2.732368 6.501020 3.705359 4.607364 4.724416 5.956112 6.133210 5.720680 4.286204 5.999095 7.668943 5.808818 5.400398 2.409608 5.534496 1.395879 2.788464 0.000000 2.735119 7.100112 3.629151 5.457661 6.110262 6.836689 6.040089 5.927412 4.821100 5.306618 7.522567 6.058527 5.966148 2.414564 6.857391 2.801230 1.389317 2.423548 0.000000 1.768703 7.353741 4.143031 5.531108 5.877208 6.851405 6.602318 6.370077 5.061963 6.140908 8.137375 6.381736 6.175357 2.767397 6.634165 2.406433 2.397984 1.388039 1.392786 0.000000 8.495574 2.077761 2.585476 2.727056 3.940908 4.128250 2.172348 1.096314 2.145652 2.705745 2.772703 3.487693 2.912294 3.962691 4.551976 4.857152 4.762363 6.204596 6.127913 6.727598 0.000000 6.559170 2.611142 2.085437 2.053050 2.494201 4.214124 2.866015 2.171162 1.089721 3.644736 4.200821 2.693686 3.341153 2.603610 3.750307 2.649697 3.903037 3.963857 4.892022 4.899263 3.055221 0.000000 8.183208 4.053191 3.075129 4.637237 5.895773 6.242101 2.189481 2.752105 3.522787 1.094534 2.792373 3.478829 4.924660 4.121497 6.672144 5.364320 4.255575 6.454133 5.565456 6.525504 2.437235 4.194043 0.000000 8.318758 4.613476 3.950179 5.617200 6.694691 7.512727 2.162527 3.498415 4.252528 1.094066 2.642513 2.795721 6.223678 4.712862 7.687685 5.786344 4.793195 6.740183 5.910093 6.781572 3.673423 4.522922 1.768899 0.000000 6.704365 4.264032 2.373303 4.407865 5.495109 6.345289 2.198391 2.920413 3.042886 1.089173 3.461220 2.732866 5.064630 2.967805 6.489438 4.109891 3.068983 5.051205 4.248947 5.095560 3.162079 3.356786 1.768854 1.765784 0.000000 10.255693 3.096239 4.628220 5.068675 6.087335 6.486252 2.190084 2.701189 4.204176 2.775448 1.095300 3.476899 5.373031 5.901493 6.799608 6.841698 6.480228 8.121841 7.817425 8.535654 2.526616 4.725510 2.631408 3.024122 3.809461 0.000000 10.150436 3.885360 5.121752 5.927441 6.826330 7.683808 2.170184 3.459993 4.761927 2.667677 1.093139 2.781855 6.538678 6.166408 7.769041 7.024752 6.652035 8.175894 7.857181 8.532228 3.733876 4.950563 3.080149 2.351254 3.653272 1.769597 0.000000 10.373429 2.572976 5.008160 5.080590 5.774575 6.677937 2.200482 2.804211 4.197180 3.464165 1.092669 2.738087 5.713735 6.158196 6.644453 6.798711 6.970088 8.073360 8.216744 8.692104 3.239808 4.333934 3.820024 3.643702 4.337859 1.774613 1.763263 0.000000 8.492771 2.707163 4.124096 4.347202 4.715845 6.370886 2.186592 2.761045 3.242025 3.480385 2.811263 1.093339 5.470136 4.823460 5.915150 5.064405 5.786451 6.180975 6.786102 6.942261 3.793696 2.722302 4.336285 3.803131 3.744297 3.793600 3.224559 2.594549 0.000000 8.442461 3.985675 4.456725 5.456311 6.083747 7.564163 2.167539 3.501857 4.092006 2.780469 2.696958 1.093734 6.478757 5.052565 7.287237 5.570493 5.630066 6.527487 6.580180 6.968301 4.315472 3.752486 3.802534 2.614195 3.081702 3.732480 2.516785 2.970917 1.768953 0.000000 6.893707 3.560586 3.114043 4.176178 4.732327 6.362461 2.191591 2.889878 2.801175 2.741821 3.479486 1.093884 5.324510 3.479526 5.991625 3.831260 4.245435 4.805335 5.144250 5.369406 3.826512 2.258735 3.737900 3.134082 2.504654 4.341786 3.750555 3.784637 1.774045 1.763800 0.000000 9.941639 0.963613 4.275078 3.441461 4.057007 4.633590 2.786047 1.966738 3.165554 4.097808 2.627995 3.577378 3.860615 5.522199 4.669868 6.023170 6.573773 7.405755 7.857500 8.203655 2.226501 3.549842 4.170168 4.788058 4.726124 2.649755 3.693707 2.233029 3.249014 4.360202 4.262554 0.000000 8.037220 3.691857 2.951880 2.133218 3.239859 2.152391 4.559511 3.169410 2.847828 4.801653 5.349758 5.583619 1.078137 3.926363 3.158415 4.577967 4.739528 5.800102 5.924516 6.365442 2.583953 3.848166 4.374977 5.872475 4.793111 5.018007 6.313991 5.690153 5.781815 6.554545 5.540255 3.993909 0.000000 8.606728 4.905805 5.334914 3.132142 2.099149 2.154734 6.815062 5.368237 4.494654 7.669762 7.665204 7.038238 3.142668 5.658801 1.078726 5.156188 6.917179 6.092333 7.638277 7.265278 5.586354 4.590730 7.734572 8.698473 7.502718 7.751764 8.691728 7.470706 6.654755 8.124795 6.819728 5.472482 4.170858 0.000000 4.869276 4.628125 2.757292 2.757453 2.678341 4.314479 4.884801 4.150003 2.647189 5.237007 6.322037 4.615828 3.804100 2.168641 3.684657 1.080788 3.412690 2.136970 3.881697 3.377677 4.759292 2.196106 5.694799 6.121266 4.569514 6.774043 7.014024 6.526679 4.716770 5.551685 3.814245 5.562883 4.451413 4.300777 0.000000 4.887831 5.950235 2.525248 4.748704 5.796912 6.200461 4.621154 4.590819 3.918295 3.617504 5.950190 5.105231 5.067078 2.145212 6.519273 3.397155 1.082903 3.871251 2.152891 3.386803 4.534765 4.370629 3.611400 4.280878 2.697209 6.054939 6.281591 6.788349 5.970122 5.611061 4.484967 6.530439 4.710048 7.485301 4.302292 0.000000 2.873248 7.036221 4.596822 5.116742 4.948125 6.320115 6.893121 6.428087 4.955172 6.910378 8.408670 6.422807 5.954068 3.390636 5.711061 2.149339 3.870939 1.082487 3.404583 2.151553 6.988637 4.484310 7.416801 7.640589 5.998309 8.916109 8.936516 8.709889 6.654173 7.147834 5.412087 7.973618 6.492776 6.093118 2.452399 4.953725 0.000000 2.876904 7.997206 4.488208 6.433093 7.151323 7.745048 6.743423 6.751693 5.761574 5.816989 8.168532 6.816035 6.848529 3.397212 7.857509 3.883684 2.148768 3.404203 1.082456 2.156396 6.868133 5.888690 6.004021 6.301354 4.766329 8.418328 8.410991 8.942341 7.625292 7.228345 5.934974 8.706574 6.692702 8.650475 4.964116 2.486028 4.298726 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340293 0.1865682 0.1446434 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= 556 RedAO= T EigKep= 1.53D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.47D-07 NBFU= 554 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= 572 571 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53038690474 -1319.53038690 1 1.314787830416e+03 -6.522231446879e+03 2.174076188310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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 4.9004 253.01 0.0296 0.000 77 80 -0.24718 78 79 0.65126 -1319.35029928 2 Singlet-A 5.3955 229.79 0.0072 0.000 78 80 0.35185 78 81 0.60501 3 Singlet-A 5.5483 223.46 0.2379 0.000 77 79 0.23874 78 80 0.55688 78 81 -0.34842 4 Singlet-A 5.6965 217.65 0.0006 0.000 78 82 -0.36873 78 83 0.56616 78 84 0.14702 5 Singlet-A 5.9253 209.25 0.0041 0.000 78 82 0.48196 78 83 0.39481 78 84 -0.31648 6 Singlet-A 6.2029 199.88 0.0151 0.000 76 79 0.67324 77 79 -0.12498 77 80 0.11727 7 Singlet-A 6.2835 197.32 0.0081 0.000 74 81 0.11779 78 82 0.33062 78 84 0.57409 8 Singlet-A 6.2924 197.04 0.0091 0.000 74 80 0.22623 74 81 0.58128 77 80 0.10587 77 81 0.17543 78 84 -0.12941 9 Singlet-A 6.3879 194.09 0.0896 0.000 74 81 -0.20041 76 79 -0.10008 77 79 -0.21075 77 80 0.34391 77 81 0.48172 10 Singlet-A 6.4334 192.72 0.0223 0.000 75 79 0.64924 75 81 -0.13642 77 79 0.10116 77 81 0.16880 PT34641.300S Thu Sep 2 15:32:13 2021 GINC-BELVIS23 PAULAPLA 02-Sep-2021 0 Electronic spectrum triadimenol_RR CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5303869 RMSD=2.973e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.3307469668 -1.0266516014 0.7437318716 0 3.5670383532 0.7290610856 0.4661288032 0 0.3795309172 -0.4372198039 -0.6662455781 0 1.2227184769 1.7379454966 -0.4206800516 0 1.0179293558 2.7862202704 0.4233155042 0 1.2751039953 3.5120176372 -1.7034483895 0 2.9277213752 -1.6662470619 0.4168198733 0 2.7028326623 -0.2318214281 -0.1562813724 0 1.2949765995 0.3537845903 0.0575175583 0 2.1700353262 -2.7269464989 -0.4044080534 0 4.4353853152 -1.9736860642 0.3026472156 0 2.5011633072 -1.7508576484 1.8911072421 0 1.3775938378 2.1899886924 -1.6770893186 0 -0.94226932 -0.5040050058 -0.2781730389 0 1.0584086461 3.822872101 -0.3934265137 0 -1.5433605611 0.3563885863 0.6400089669 0 -1.6844951446 -1.5165302612 -0.8905078944 0 -2.8931577855 0.1897644892 0.9542747577 0 -3.0292170536 -1.6798203717 -0.5818649082 0 -3.6200720981 -0.8226750664 0.3433623136 0 2.8950897019 -0.2561330014 -1.2353324497 0 1.0620044202 0.3920950285 1.1213545488 0 2.3821052233 -2.6268349918 -1.47352391 0 2.4944715412 -3.7233988265 -0.0900776106 0 1.091674935 -2.6651960062 -0.2643243961 0 4.7848724747 -1.8547878989 -0.7285674932 0 4.623594219 -3.0073219534 0.6045217047 0 5.0363181676 -1.327637742 0.9471830184 0 2.9805018965 -0.9712982674 2.4893651681 0 2.7912037351 -2.7204855312 2.3057793081 0 1.4173387653 -1.6561060762 2.0048098923 0 4.447003597 0.6450480582 0.0825226213 0 1.5515963702 1.5394113711 -2.5190230625 0 0.9254514687 4.8322293769 -0.0368163829 0 -0.9955413827 1.1597503451 1.1118205192 0 -1.1983530135 -2.172817306 -1.6015863803 0 -3.3649644583 0.8549752041 1.6660828926 0 -3.6049525101 -2.4667996922 -1.0518689229 Gaussian 16 2-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF18/o #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 triadimenol_RR CONF18 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 78 78 1713.8727684869 38 38 38 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 -0.0441326483 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.073598 0.000000 5.911238 3.578084 0.000000 7.207410 2.701872 2.345765 0.000000 7.412580 3.275926 3.461974 1.361303 0.000000 8.380064 4.207716 4.180229 2.189879 2.261868 0.000000 8.289647 2.479649 3.029326 3.898329 4.844772 5.834476 0.000000 8.122819 1.434413 2.387464 2.478029 3.504769 4.295168 1.560960 0.000000 6.802699 2.338816 1.409809 1.466218 2.475340 3.616052 2.622114 1.539709 0.000000 7.776308 3.827981 2.918444 4.564311 5.692757 6.435300 1.540645 2.563414 3.235739 0.000000 9.821852 2.843518 4.444034 4.961919 5.860911 6.641140 1.542921 2.499289 3.916551 2.489807 0.000000 7.948570 3.052319 3.573097 4.376132 4.993943 6.490139 1.537086 2.557331 3.040799 2.516304 2.512782 0.000000 7.823617 3.394313 2.986664 1.344207 2.212815 1.326258 4.653805 3.151869 2.527317 5.140421 5.532236 5.433664 0.000000 4.536098 4.733740 1.379209 3.119907 3.893591 4.803810 4.100079 3.657282 2.419455 3.826728 5.605041 4.256483 3.820515 0.000000 8.101378 4.074767 4.322463 2.091569 1.320361 1.363725 5.855020 4.381884 3.506263 6.643490 6.744522 6.194118 2.101423 4.768423 0.000000 4.033343 5.126919 2.456344 3.268785 3.537124 4.836686 4.912376 4.360072 2.897492 4.938327 6.425610 4.729049 4.154878 1.394506 4.455749 0.000000 4.025652 5.870413 2.339959 4.389105 5.248132 5.891213 4.796255 4.630142 3.643361 4.069251 6.251844 5.031106 4.871692 1.396804 6.023274 2.422855 0.000000 2.732368 6.501020 3.705359 4.607364 4.724416 5.956112 6.133210 5.720680 4.286204 5.999095 7.668943 5.808818 5.400398 2.409608 5.534496 1.395879 2.788464 0.000000 2.735119 7.100112 3.629151 5.457661 6.110262 6.836689 6.040089 5.927412 4.821100 5.306618 7.522567 6.058527 5.966148 2.414564 6.857391 2.801230 1.389317 2.423548 0.000000 1.768703 7.353741 4.143031 5.531108 5.877208 6.851405 6.602318 6.370077 5.061963 6.140908 8.137375 6.381736 6.175357 2.767397 6.634165 2.406433 2.397984 1.388039 1.392786 0.000000 8.495574 2.077761 2.585476 2.727056 3.940908 4.128250 2.172348 1.096314 2.145652 2.705745 2.772703 3.487693 2.912294 3.962691 4.551976 4.857152 4.762363 6.204596 6.127913 6.727598 0.000000 6.559170 2.611142 2.085437 2.053050 2.494201 4.214124 2.866015 2.171162 1.089721 3.644736 4.200821 2.693686 3.341153 2.603610 3.750307 2.649697 3.903037 3.963857 4.892022 4.899263 3.055221 0.000000 8.183208 4.053191 3.075129 4.637237 5.895773 6.242101 2.189481 2.752105 3.522787 1.094534 2.792373 3.478829 4.924660 4.121497 6.672144 5.364320 4.255575 6.454133 5.565456 6.525504 2.437235 4.194043 0.000000 8.318758 4.613476 3.950179 5.617200 6.694691 7.512727 2.162527 3.498415 4.252528 1.094066 2.642513 2.795721 6.223678 4.712862 7.687685 5.786344 4.793195 6.740183 5.910093 6.781572 3.673423 4.522922 1.768899 0.000000 6.704365 4.264032 2.373303 4.407865 5.495109 6.345289 2.198391 2.920413 3.042886 1.089173 3.461220 2.732866 5.064630 2.967805 6.489438 4.109891 3.068983 5.051205 4.248947 5.095560 3.162079 3.356786 1.768854 1.765784 0.000000 10.255693 3.096239 4.628220 5.068675 6.087335 6.486252 2.190084 2.701189 4.204176 2.775448 1.095300 3.476899 5.373031 5.901493 6.799608 6.841698 6.480228 8.121841 7.817425 8.535654 2.526616 4.725510 2.631408 3.024122 3.809461 0.000000 10.150436 3.885360 5.121752 5.927441 6.826330 7.683808 2.170184 3.459993 4.761927 2.667677 1.093139 2.781855 6.538678 6.166408 7.769041 7.024752 6.652035 8.175894 7.857181 8.532228 3.733876 4.950563 3.080149 2.351254 3.653272 1.769597 0.000000 10.373429 2.572976 5.008160 5.080590 5.774575 6.677937 2.200482 2.804211 4.197180 3.464165 1.092669 2.738087 5.713735 6.158196 6.644453 6.798711 6.970088 8.073360 8.216744 8.692104 3.239808 4.333934 3.820024 3.643702 4.337859 1.774613 1.763263 0.000000 8.492771 2.707163 4.124096 4.347202 4.715845 6.370886 2.186592 2.761045 3.242025 3.480385 2.811263 1.093339 5.470136 4.823460 5.915150 5.064405 5.786451 6.180975 6.786102 6.942261 3.793696 2.722302 4.336285 3.803131 3.744297 3.793600 3.224559 2.594549 0.000000 8.442461 3.985675 4.456725 5.456311 6.083747 7.564163 2.167539 3.501857 4.092006 2.780469 2.696958 1.093734 6.478757 5.052565 7.287237 5.570493 5.630066 6.527487 6.580180 6.968301 4.315472 3.752486 3.802534 2.614195 3.081702 3.732480 2.516785 2.970917 1.768953 0.000000 6.893707 3.560586 3.114043 4.176178 4.732327 6.362461 2.191591 2.889878 2.801175 2.741821 3.479486 1.093884 5.324510 3.479526 5.991625 3.831260 4.245435 4.805335 5.144250 5.369406 3.826512 2.258735 3.737900 3.134082 2.504654 4.341786 3.750555 3.784637 1.774045 1.763800 0.000000 9.941639 0.963613 4.275078 3.441461 4.057007 4.633590 2.786047 1.966738 3.165554 4.097808 2.627995 3.577378 3.860615 5.522199 4.669868 6.023170 6.573773 7.405755 7.857500 8.203655 2.226501 3.549842 4.170168 4.788058 4.726124 2.649755 3.693707 2.233029 3.249014 4.360202 4.262554 0.000000 8.037220 3.691857 2.951880 2.133218 3.239859 2.152391 4.559511 3.169410 2.847828 4.801653 5.349758 5.583619 1.078137 3.926363 3.158415 4.577967 4.739528 5.800102 5.924516 6.365442 2.583953 3.848166 4.374977 5.872475 4.793111 5.018007 6.313991 5.690153 5.781815 6.554545 5.540255 3.993909 0.000000 8.606728 4.905805 5.334914 3.132142 2.099149 2.154734 6.815062 5.368237 4.494654 7.669762 7.665204 7.038238 3.142668 5.658801 1.078726 5.156188 6.917179 6.092333 7.638277 7.265278 5.586354 4.590730 7.734572 8.698473 7.502718 7.751764 8.691728 7.470706 6.654755 8.124795 6.819728 5.472482 4.170858 0.000000 4.869276 4.628125 2.757292 2.757453 2.678341 4.314479 4.884801 4.150003 2.647189 5.237007 6.322037 4.615828 3.804100 2.168641 3.684657 1.080788 3.412690 2.136970 3.881697 3.377677 4.759292 2.196106 5.694799 6.121266 4.569514 6.774043 7.014024 6.526679 4.716770 5.551685 3.814245 5.562883 4.451413 4.300777 0.000000 4.887831 5.950235 2.525248 4.748704 5.796912 6.200461 4.621154 4.590819 3.918295 3.617504 5.950190 5.105231 5.067078 2.145212 6.519273 3.397155 1.082903 3.871251 2.152891 3.386803 4.534765 4.370629 3.611400 4.280878 2.697209 6.054939 6.281591 6.788349 5.970122 5.611061 4.484967 6.530439 4.710048 7.485301 4.302292 0.000000 2.873248 7.036221 4.596822 5.116742 4.948125 6.320115 6.893121 6.428087 4.955172 6.910378 8.408670 6.422807 5.954068 3.390636 5.711061 2.149339 3.870939 1.082487 3.404583 2.151553 6.988637 4.484310 7.416801 7.640589 5.998309 8.916109 8.936516 8.709889 6.654173 7.147834 5.412087 7.973618 6.492776 6.093118 2.452399 4.953725 0.000000 2.876904 7.997206 4.488208 6.433093 7.151323 7.745048 6.743423 6.751693 5.761574 5.816989 8.168532 6.816035 6.848529 3.397212 7.857509 3.883684 2.148768 3.404203 1.082456 2.156396 6.868133 5.888690 6.004021 6.301354 4.766329 8.418328 8.410991 8.942341 7.625292 7.228345 5.934974 8.706574 6.692702 8.650475 4.964116 2.486028 4.298726 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4340293 0.1865682 0.1446434 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= 950 RedAO= T EigKep= 1.02D-06 NBF= 950 NBsUse= 948 1.00D-06 EigRej= 5.59D-07 NBFU= 948 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= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.53551732031 -1319.59220745046 -0.056690130144 -1319.59221635339 -0.000008902935 -1319.59250289554 -0.000286542152 -1319.59253366365 -0.000030768106 -1319.59253702151 -0.000003357864 -1319.59253734878 -0.000000327264 -1319.59253737554 -0.000000026760 -1319.59253737968 -0.000000004145 -1319.59253738005 -0.000000000366 -1319.59253738008 -0.000000000031 -1319.59253737994 0.000000000140 -1319.59253738 12 1.314506772565e+03 -6.522310070023e+03 2.174373718831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 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. PT30255S Thu Sep 2 16:03:58 2021 GINC-BELVIS23 PAULAPLA 02-Sep-2021 0 Single Point triadimenol_RR CONF18 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5925374 RMSD=4.661e-09 Dipole=1.595089,-1.8554068,-0.3829922 Quadrupole=1.9272691,-3.6409109,1.7136418,-7.4147098,-2.2199889,7.3435817 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.3307469668 -1.0266516014 0.7437318716 0 3.5670383532 0.7290610856 0.4661288032 0 0.3795309172 -0.4372198039 -0.6662455781 0 1.2227184769 1.7379454966 -0.4206800516 0 1.0179293558 2.7862202704 0.4233155042 0 1.2751039953 3.5120176372 -1.7034483895 0 2.9277213752 -1.6662470619 0.4168198733 0 2.7028326623 -0.2318214281 -0.1562813724 0 1.2949765995 0.3537845903 0.0575175583 0 2.1700353262 -2.7269464989 -0.4044080534 0 4.4353853152 -1.9736860642 0.3026472156 0 2.5011633072 -1.7508576484 1.8911072421 0 1.3775938378 2.1899886924 -1.6770893186 0 -0.94226932 -0.5040050058 -0.2781730389 0 1.0584086461 3.822872101 -0.3934265137 0 -1.5433605611 0.3563885863 0.6400089669 0 -1.6844951446 -1.5165302612 -0.8905078944 0 -2.8931577855 0.1897644892 0.9542747577 0 -3.0292170536 -1.6798203717 -0.5818649082 0 -3.6200720981 -0.8226750664 0.3433623136 0 2.8950897019 -0.2561330014 -1.2353324497 0 1.0620044202 0.3920950285 1.1213545488 0 2.3821052233 -2.6268349918 -1.47352391 0 2.4944715412 -3.7233988265 -0.0900776106 0 1.091674935 -2.6651960062 -0.2643243961 0 4.7848724747 -1.8547878989 -0.7285674932 0 4.623594219 -3.0073219534 0.6045217047 0 5.0363181676 -1.327637742 0.9471830184 0 2.9805018965 -0.9712982674 2.4893651681 0 2.7912037351 -2.7204855312 2.3057793081 0 1.4173387653 -1.6561060762 2.0048098923 0 4.447003597 0.6450480582 0.0825226213 0 1.5515963702 1.5394113711 -2.5190230625 0 0.9254514687 4.8322293769 -0.0368163829 0 -0.9955413827 1.1597503451 1.1118205192 0 -1.1983530135 -2.172817306 -1.6015863803 0 -3.3649644583 0.8549752041 1.6660828926 0 -3.6049525101 -2.4667996922 -1.0518689229