Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF21 water EM64L-G16RevC.01 1-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-2615722/Gau-11780.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615722/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/water/CONF21/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 CONF21 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 1.733 1.4072 0.9615 1.3966 1.3601 1.3355 1.451 1.3352 1.3071 1.3103 1.3473 1.5447 1.5321 1.5301 1.5306 1.5466 1.0991 1.0936 1.0928 1.0896 1.0918 1.09 1.0919 1.0923 1.0903 1.0917 1.0913 1.0789 1.3894 1.3923 1.0783 1.3894 1.081 1.3821 1.0821 1.3824 1.0812 1.3877 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 19 109.2544 120.5139 122.0859 109.8925 127.9572 102.3159 102.228 107.5472 111.583 111.743 109.0482 107.9105 108.9029 108.2708 108.8636 110.6902 114.2103 107.8632 106.9436 109.2009 107.4919 112.4761 110.9487 105.7884 110.9632 111.3823 112.3589 110.1562 107.9187 107.3553 107.4569 112.492 109.625 112.6389 107.2563 107.9349 106.5865 113.2034 109.1048 112.2071 106.6507 108.084 107.2819 110.2302 123.6637 126.1043 124.8105 115.2823 119.9072 115.3296 121.5405 123.1294 119.6559 122.4387 117.9012 120.3568 119.7984 119.8448 120.0263 119.2289 120.7442 119.4729 119.7319 120.7947 119.788 119.6311 120.5805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 148.1148 -87.1926 30.0811 -79.4065 160.1494 37.715 7.7111 -172.3128 177.9132 0.615 129.1404 -112.557 7.8645 -54.0821 64.2204 -175.3581 -0.5052 179.9432 -177.6019 2.8465 -0.5504 179.6984 0.1527 179.6908 0.2638 -179.9895 -64.0845 174.4648 55.7384 55.4657 -65.9851 175.2885 177.6635 56.2128 -62.5137 -58.3053 62.9145 -177.3154 -179.4583 -58.2385 61.5316 62.3922 -176.3881 -56.618 -59.7671 -179.0099 62.4951 58.8914 -60.3514 -178.8463 176.4155 57.1727 -61.3222 -70.5087 170.91 52.1605 171.4563 52.875 -65.8745 53.2136 -65.3677 175.8828 158.7753 39.4426 -77.8587 -80.1016 160.5656 43.2644 39.1451 -80.1876 162.5111 179.959 0.7317 -0.016 -179.2433 -179.7991 0.207 0.1782 -179.8157 -0.1426 -179.8671 179.1195 -0.605 -0.1798 -179.9397 179.8141 0.0541 -179.647 0.1416 0.0733 179.8619 179.8088 0.0199 -0.4338 179.7773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1725.5788439700 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= 1.53D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.51D-07 NBFU= 554 Berny optimization. local minimum Step number 18 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00288 0.00336 0.00396 0.00407 0.00499 0.00572 0.00724 0.01451 0.01941 0.02218 0.02230 0.02250 0.02260 0.02268 0.02284 0.02291 0.02303 0.02310 0.02589 0.02649 0.04105 0.04353 0.04705 0.05026 0.05053 0.05276 0.05386 0.05457 0.05501 0.05634 0.05686 0.05736 0.05785 0.06708 0.07259 0.07939 0.08708 0.14696 0.15080 0.15350 0.15957 0.15995 0.15996 0.15999 0.16000 0.16000 0.16010 0.16015 0.16021 0.16056 0.16060 0.16115 0.16139 0.16251 0.16717 0.18454 0.19163 0.20617 0.22009 0.23054 0.23180 0.24180 0.24848 0.25000 0.25146 0.26749 0.27861 0.29390 0.29642 0.30321 0.30818 0.32898 0.33812 0.34324 0.34501 0.34564 0.34609 0.34620 0.34677 0.34702 0.34774 0.34927 0.35066 0.35595 0.35758 0.35848 0.35852 0.36125 0.36292 0.36919 0.37791 0.41720 0.43347 0.43687 0.45618 0.47318 0.47832 0.48116 0.49089 0.49705 0.50691 0.53506 0.54765 0.55256 0.61442 0.63717 0.71194 -6.04787129e-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 3.34229 2.70178 1.82252 2.66902 2.60720 2.57221 2.76996 2.54231 2.49558 2.50625 2.57652 2.93533 2.91087 2.91019 2.90881 2.93332 2.07055 2.05839 2.06853 2.06360 2.06683 2.06311 2.06682 2.06666 2.06378 2.06690 2.06550 2.03742 2.63525 2.63908 2.03846 2.63790 2.04249 2.62526 2.04664 2.62286 2.04557 2.63220 2.04556 1.90090 2.09555 2.12870 1.91571 2.23768 1.78879 1.79375 1.87822 1.93932 1.93994 1.90696 1.89370 1.90480 1.88696 1.91655 1.91535 1.98666 1.89948 1.85823 1.90283 1.85938 1.95732 1.95366 1.85127 1.94075 1.93517 1.94711 1.91891 1.89009 1.88510 1.88561 1.94867 1.90842 1.95525 1.88403 1.88974 1.87495 1.95905 1.90196 1.94715 1.87877 1.88731 1.88708 1.92189 2.14721 2.21405 2.17403 2.00656 2.10257 2.00461 2.12509 2.15347 2.08446 2.12653 2.07218 2.09682 2.08126 2.10509 2.08769 2.09004 2.10544 2.07804 2.09894 2.10620 2.08393 2.08247 2.11678 2.72224 -1.38411 0.65280 -1.43073 2.74117 0.61408 0.20876 -2.94063 3.10002 0.00469 2.34883 -1.88174 0.23785 -0.84818 1.20444 -2.95916 -0.00731 -3.14027 -3.09895 0.05127 -0.00067 3.13579 0.00636 3.13892 -0.00353 -3.13989 -1.16468 2.98407 0.91484 0.92235 -1.21209 3.00187 3.04728 0.91284 -1.15639 -1.05567 1.05256 -3.13902 3.12001 -1.05494 1.03666 1.04501 -3.12994 -1.03835 -1.04045 -3.12416 1.08252 1.02936 -1.05435 -3.13086 3.09745 1.01373 -1.06277 -1.18176 3.02203 0.93968 3.03953 0.96014 -1.12222 0.96317 -1.11623 3.08460 2.72898 0.65053 -1.41665 -1.43615 2.76859 0.70140 0.65653 -1.42191 2.79409 3.14045 0.00622 0.00706 -3.12717 -3.13751 0.00972 -0.00337 -3.13932 -0.00575 -3.14137 3.12870 -0.00691 -0.00161 -3.13746 3.13426 -0.00158 -3.13867 0.00080 -0.00311 3.13636 -3.14081 0.00290 -0.00499 3.13872 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 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-0.00000 0.00012 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00010 0.00010 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 0.00006 0.00006 0.00006 0.00004 0.00005 0.00004 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 3.34224 2.70175 1.82252 2.66901 2.60717 2.57219 2.76998 2.54234 2.49560 2.50625 2.57651 2.93535 2.91086 2.91019 2.90880 2.93332 2.07055 2.05840 2.06853 2.06360 2.06683 2.06311 2.06681 2.06665 2.06378 2.06689 2.06550 2.03741 2.63525 2.63908 2.03846 2.63790 2.04249 2.62525 2.04664 2.62286 2.04557 2.63220 2.04556 1.90091 2.09552 2.12869 1.91572 2.23767 1.78880 1.79376 1.87821 1.93934 1.93994 1.90696 1.89369 1.90481 1.88700 1.91653 1.91535 1.98667 1.89947 1.85820 1.90283 1.85940 1.95730 1.95362 1.85128 1.94077 1.93516 1.94710 1.91891 1.89010 1.88511 1.88562 1.94868 1.90843 1.95523 1.88403 1.88975 1.87495 1.95904 1.90196 1.94714 1.87879 1.88730 1.88708 1.92187 2.14721 2.21406 2.17402 2.00658 2.10256 2.00459 2.12509 2.15349 2.08446 2.12654 2.07217 2.09682 2.08126 2.10509 2.08771 2.09003 2.10543 2.07804 2.09893 2.10619 2.08394 2.08248 2.11676 2.72205 -1.38426 0.65259 -1.43084 2.74108 0.61397 0.20918 -2.94020 3.09974 0.00464 2.34911 -1.88145 0.23816 -0.84818 1.20444 -2.95914 -0.00726 -3.14022 -3.09865 0.05158 -0.00063 3.13578 0.00635 3.13889 -0.00355 -3.13986 -1.16465 2.98408 0.91488 0.92237 -1.21208 3.00191 3.04733 0.91287 -1.15633 -1.05567 1.05257 -3.13901 3.12000 -1.05495 1.03665 1.04500 -3.12995 -1.03835 -1.04032 -3.12404 1.08264 1.02948 -1.05424 -3.13075 3.09755 1.01383 -1.06267 -1.18175 3.02202 0.93967 3.03956 0.96015 -1.12221 0.96321 -1.11621 3.08462 2.72899 0.65055 -1.41664 -1.43609 2.76865 0.70146 0.65658 -1.42187 2.79413 3.14044 0.00621 0.00703 -3.12720 -3.13750 0.00974 -0.00335 -3.13929 -0.00574 -3.14136 3.12872 -0.00690 -0.00162 -3.13744 3.13424 -0.00158 -3.13868 0.00080 -0.00312 3.13637 -3.14080 0.00290 -0.00500 3.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001518 0.000315 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.357136e-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 1.4297 0.9644 1.4124 1.3797 1.3612 1.4658 1.3453 1.3206 1.3262 1.3634 1.5533 1.5404 1.54 1.5393 1.5522 1.0957 1.0893 1.0946 1.092 1.0937 1.0918 1.0937 1.0936 1.0921 1.0938 1.093 1.0782 1.3945 1.3965 1.0787 1.3959 1.0808 1.3892 1.083 1.388 1.0825 1.3929 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 19 108.9134 120.0664 121.9657 109.7623 128.2097 102.4904 102.774 107.6141 111.115 111.1504 109.2607 108.5008 109.137 108.1147 109.81 109.7415 113.827 108.8321 106.4688 109.024 106.5346 112.1462 111.9362 106.07 111.1969 110.8771 111.5611 109.9457 108.2941 108.0085 108.0374 111.6508 109.3441 112.0275 107.9472 108.2744 107.4266 112.2456 108.9744 111.5634 107.6454 108.1349 108.1218 110.1161 123.0261 126.8556 124.5629 114.9674 120.4682 114.8556 121.7589 123.3848 119.4306 121.8411 118.727 120.1388 119.2475 120.6129 119.616 119.7503 120.6328 119.0627 120.2603 120.6762 119.4005 119.3167 121.2827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 155.9727 -79.3036 37.4024 -81.9746 157.0572 35.1841 11.9609 -168.4858 177.618 0.2686 134.578 -107.8157 13.628 -48.5972 69.0091 -169.5472 -0.4186 -179.9244 -177.5566 2.9376 -0.0382 179.6673 0.3646 179.8468 -0.2025 -179.9026 -66.7312 170.9746 52.4165 52.8467 -69.4475 171.9944 174.5962 52.302 -66.2561 -60.4855 60.3074 -179.8529 178.7634 -60.4437 59.396 59.8745 -179.3326 -59.4928 -59.6131 -179.0011 62.0239 58.9779 -60.41 -179.3851 177.4706 58.0827 -60.8924 -67.7098 173.1498 53.8395 174.1522 55.0117 -64.2985 55.1853 -63.9551 176.7346 156.359 37.2729 -81.1683 -82.2854 158.6285 40.1873 37.6166 -81.4695 160.0894 179.9346 0.3566 0.4044 -179.1736 -179.7663 0.557 -0.193 -179.8697 -0.3296 -179.9872 179.2615 -0.396 -0.0923 -179.763 179.5799 -0.0907 -179.8327 0.0458 -0.1782 179.7003 -179.9551 0.1663 -0.2859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442735427 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 9.143012 0.000000 5.857751 3.566185 0.000000 7.051898 2.678585 2.321389 0.000000 7.279676 3.292975 3.430287 1.335510 0.000000 8.099816 4.043895 4.135026 2.170159 2.242911 0.000000 8.431158 2.393648 3.142195 3.834826 4.667971 5.768368 0.000000 8.101349 1.407238 2.375086 2.470255 3.461633 4.259806 1.544737 0.000000 6.743916 2.404111 1.396604 1.451000 2.438790 3.580182 2.595721 1.546625 0.000000 9.845416 2.864492 4.395296 4.941732 5.812212 6.602469 1.532122 2.482076 3.898752 0.000000 8.646965 2.854934 3.981372 4.278418 4.710966 6.278550 1.530117 2.542909 3.146155 2.493763 0.000000 7.603000 3.757762 2.925776 4.471911 5.420862 6.485721 1.530597 2.545717 3.053027 2.476384 2.490267 0.000000 7.576794 3.239516 2.946241 1.335230 2.186304 1.310272 4.652920 3.139089 2.504306 5.511459 5.351517 5.263023 0.000000 4.501509 4.767805 1.360111 3.039158 3.828752 4.673292 4.228185 3.648763 2.393612 5.587790 4.805672 3.738926 3.692946 0.000000 7.879396 3.996553 4.275120 2.058346 1.307098 1.347322 5.699164 4.330095 3.459543 6.690677 5.879280 6.488025 2.068792 4.661878 0.000000 3.995255 5.220156 2.436748 3.184043 3.474512 4.702119 4.941011 4.349379 2.867384 6.412368 5.136033 4.644956 4.026122 1.389363 4.347112 0.000000 3.986818 5.885346 2.325067 4.297304 5.167938 5.721045 5.038371 4.635738 3.623672 6.264168 5.776612 4.186202 4.714150 1.392308 5.887607 2.407872 0.000000 2.700804 6.605698 3.679987 4.499927 4.640296 5.766520 6.197401 5.714198 4.252866 7.678723 6.317242 5.714889 5.228388 2.402255 5.384448 1.389353 2.771001 0.000000 2.703093 7.139232 3.606427 5.342876 6.011127 6.619683 6.273369 5.932177 4.793411 7.552745 6.846691 5.348490 5.771173 2.407057 6.686705 2.783578 1.382141 2.405901 0.000000 1.732970 7.440745 4.125273 5.417953 5.783722 6.632545 6.766415 6.378697 5.037747 8.174135 7.074785 6.009352 5.981771 2.768548 6.463564 2.400697 2.392328 1.382363 1.387664 0.000000 8.285969 2.069142 2.436498 2.854431 4.053898 4.307878 2.153113 1.099122 2.142648 2.645971 3.473110 2.782051 3.084771 3.795999 4.701977 4.746231 4.547193 6.070528 5.913032 6.555523 0.000000 6.543665 2.823130 2.077107 2.040826 2.463797 4.182113 2.746697 2.190521 1.093637 4.201230 2.745203 3.185577 3.320913 2.607161 3.709030 2.644109 3.916086 3.963316 4.903176 4.914017 3.048962 0.000000 9.957660 3.243801 4.402649 5.111308 6.147451 6.594429 2.182338 2.715162 4.147430 1.092838 3.460561 2.747568 5.445284 5.652608 6.897671 6.650568 6.168897 7.907614 7.504159 8.274592 2.411483 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2.843679 2.866272 3.469681 1.092320 2.774373 5.199899 4.249585 5.504819 4.343776 5.298349 5.447390 6.234493 6.291290 3.849810 2.132609 4.336318 3.773790 3.750006 1.764830 1.751065 0.000000 6.619010 4.161288 2.567502 4.291460 5.128248 6.390968 2.201465 2.918307 2.851212 3.454047 2.719128 1.090288 5.217944 3.026426 6.267019 3.796096 3.494189 4.761040 4.525194 5.064590 3.304847 2.749906 3.791330 4.334648 3.663804 3.759510 2.976569 2.554986 0.000000 8.227712 4.537214 3.991814 5.517349 6.400547 7.544862 2.151343 3.478246 4.093897 2.634273 2.756165 1.091682 6.333470 4.689011 7.504715 5.535813 5.004409 6.503791 6.058142 6.728131 3.718327 4.093500 2.992258 3.644329 2.371797 3.739523 2.508687 3.169280 1.750027 0.000000 7.594727 4.076472 2.813850 4.602042 5.726244 6.436790 2.190020 2.761811 3.292566 2.787568 3.461405 1.091268 5.147660 3.690634 6.655966 4.837068 3.881366 5.877799 5.119847 5.991821 2.555183 3.723787 2.611943 3.806453 3.101443 4.337505 3.727770 3.768435 1.765855 1.757968 0.000000 9.449467 0.961502 3.831271 2.649957 3.314484 3.511116 3.180360 1.948637 2.789906 3.467354 3.807845 4.435434 2.802297 5.058181 3.707955 5.552647 6.135941 6.935454 7.406371 7.744382 2.174670 3.420014 3.595351 3.119517 4.527965 3.498892 4.789640 4.184306 4.857977 5.269646 4.561022 0.000000 7.767095 3.495363 2.909730 2.131665 3.215594 2.132347 4.655453 3.175782 2.836904 5.344823 5.624984 5.121784 1.078915 3.786336 3.125452 4.443559 4.558115 5.616690 5.703907 6.152002 2.745900 3.839522 5.069258 5.504277 6.377737 5.777557 6.616764 5.607367 5.202415 6.183420 4.791153 2.975897 0.000000 8.382502 4.839853 5.290321 3.097319 2.084628 2.136796 6.623979 5.310806 4.446043 7.606524 6.646949 7.460828 3.109698 5.560186 1.078264 5.054648 6.787326 5.945533 7.470997 7.095708 5.740493 4.544623 7.871534 7.407129 8.565795 6.382054 7.713832 6.219863 7.200724 8.451661 7.687776 4.555372 4.136452 0.000000 4.823010 4.754673 2.753251 2.709062 2.646237 4.240351 4.818481 4.140336 2.626504 6.299009 4.794095 4.840164 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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 9.235055 0.000000 5.911449 3.595393 0.000000 7.152065 2.725111 2.343729 0.000000 7.483163 3.299024 3.505183 1.361156 0.000000 8.215869 4.129118 4.160971 2.190012 2.261995 0.000000 8.416514 2.416169 3.162428 3.860616 4.664022 5.841391 0.000000 8.135069 1.429723 2.377428 2.501598 3.475117 4.336345 1.553312 0.000000 6.799358 2.440862 1.412384 1.465799 2.472621 3.616268 2.601983 1.552244 0.000000 9.792138 2.914934 4.379687 4.991091 5.839363 6.717465 1.540365 2.496712 3.910682 0.000000 8.718157 2.840456 4.064475 4.297811 4.679439 6.317561 1.540006 2.551052 3.182591 2.511841 0.000000 7.470653 3.782935 2.910726 4.458610 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1.771080 1.763138 0.000000 6.498524 4.137828 2.550672 4.209041 5.021879 6.347236 2.198834 2.885420 2.759323 3.471926 2.738418 1.092105 5.184282 2.934525 6.191240 3.652260 3.433829 4.603802 4.434725 4.922045 3.318073 2.569303 3.780246 4.342394 3.713690 3.769111 3.018966 2.561213 0.000000 8.038499 4.568126 3.977816 5.503573 6.351385 7.589879 2.158816 3.488941 4.054697 2.674489 2.761149 1.093754 6.387031 4.594359 7.499153 5.413229 4.884280 6.339365 5.895288 6.538736 3.772597 3.982429 3.007376 3.691183 2.440105 3.749598 2.516208 3.158261 1.764413 0.000000 7.417415 4.110387 2.751301 4.596984 5.710660 6.500064 2.191063 2.766119 3.241976 2.789802 3.476391 1.093018 5.206167 3.557742 6.683719 4.696724 3.719310 5.709360 4.936614 5.796772 2.607642 3.608120 2.585238 3.796699 3.135533 4.341813 3.743877 3.777574 1.769312 1.770500 0.000000 9.481560 0.964437 3.800095 2.605578 3.224994 3.522335 3.228674 1.966759 2.759736 3.586931 3.798158 4.482625 2.835519 5.048955 3.653928 5.541010 6.128447 6.933298 7.407850 7.739084 2.205320 3.411039 3.776415 3.204212 4.631225 3.460599 4.799812 4.118932 4.826569 5.337280 4.628874 0.000000 7.735910 3.627333 2.856285 2.133877 3.240569 2.153291 4.770044 3.283697 2.850883 5.493881 5.718574 5.205549 1.078155 3.727832 3.159011 4.356787 4.520289 5.538261 5.664040 6.085567 2.878486 3.840550 5.244071 5.616165 6.531782 5.860732 6.716101 5.655095 5.202729 6.281209 4.885546 3.072360 0.000000 8.646443 4.862487 5.370058 3.132017 2.099337 2.154333 6.642399 5.347798 4.492586 7.664479 6.619507 7.449291 3.142903 5.699104 1.078707 5.191625 6.963473 6.128137 7.685028 7.306747 5.793479 4.598681 7.969975 7.447844 8.598160 6.357764 7.680900 6.144543 7.112447 8.428095 7.706399 4.488390 4.171412 0.000000 4.869219 4.824952 2.756070 2.705529 2.740633 4.211777 4.828286 4.157027 2.634053 6.317109 4.875791 4.742775 3.671995 2.168693 3.677760 1.080839 3.412672 2.137086 3.881744 3.377611 4.713798 2.196976 6.633133 6.719519 6.967427 5.364446 5.680919 4.033878 3.909858 5.628935 5.061833 5.079818 4.271417 4.330789 0.000000 4.887911 5.943957 2.526649 4.736622 5.855414 6.144651 4.900710 4.586384 3.924565 5.856436 5.949886 3.893432 4.975508 2.145055 6.541861 3.397184 1.083035 3.871508 2.152972 3.386944 4.261037 4.371544 5.520327 6.702416 6.372453 6.797212 6.440652 5.713891 3.495680 4.643514 3.260039 6.119559 4.531867 7.533718 4.302294 0.000000 2.873156 7.247792 4.596485 5.056401 5.012729 6.163164 6.897139 6.441220 4.946476 8.405213 6.900589 6.404680 5.772266 3.390671 5.690675 2.149408 3.871061 1.082471 3.404775 2.151565 6.887111 4.489607 8.667175 8.952095 8.916957 7.531842 7.500056 5.963039 5.390697 7.123949 6.640123 7.507010 6.231402 6.123359 2.452576 4.953972 0.000000 2.876837 8.064742 4.489274 6.398437 7.220822 7.629912 6.980821 6.756329 5.764061 8.099385 7.727610 5.837922 6.695789 3.396946 7.865490 3.883633 2.148786 3.404294 1.082465 2.156476 6.616272 5.892502 7.883446 8.973141 8.495584 8.641109 8.122070 7.234112 5.130037 6.408416 5.429415 8.273268 6.432424 8.699892 4.964175 2.486234 4.298843 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465407 0.1826262 0.1439134 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1712.9810358437 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 -0.0443048129 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 1702.0282080964 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 -0.0434564630 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 1714.0064032499 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 -0.0442597060 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 1712.4863566031 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 -0.0442207037 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 1712.7915302731 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 -0.0442643710 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 1713.5607175532 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 -0.0443279910 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 1713.4344706907 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 -0.0443206317 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 1713.6191730277 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 -0.0443513577 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 1713.4868176602 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 -0.0443532843 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 1713.3249778015 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 -0.0443525315 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 1713.3956700525 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 -0.0443549890 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 1713.4299750719 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 -0.0443571443 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 1713.4557898440 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 -0.0443610644 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 1713.4694581260 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 -0.0443652178 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 1713.4558133557 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 -0.0443673690 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 1713.4470280169 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 -0.0443695302 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 1713.4428260446 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 -0.0443715007 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= 1.63D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.92D-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 -1319.00097897261 -1319.21162770510 -0.210648732493 -1319.49853696314 -0.286909258033 -1319.51615827388 -0.017621310746 -1319.52728639958 -0.011128125699 -1319.52768504046 -0.000398640878 -1319.52772830182 -0.000043261360 -1319.52773099397 -0.000002692152 -1319.52773117794 -0.000000183970 -1319.52773120800 -0.000000030056 -1319.52773120980 -0.000000001805 -1319.52773121002 -0.000000000215 -1319.52773120998 0.000000000039 -1319.52773121011 -0.000000000132 -1319.52773120999 0.000000000116 -1319.52773121 15 1.315380464111e+03 -6.545729113627e+03 2.185278560221e+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. 8.13542583e-01 -1.29075651e+00 -8.30891038e-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 -0.014999791 -0.001135057 0.003529983 0.011100165 0.008811345 0.002756789 0.005572816 -0.007711170 -0.008299095 0.000709970 -0.010419273 -0.003386126 -0.001785171 0.003540400 0.018167350 -0.001074070 0.011596669 -0.010595731 0.000040910 -0.001916077 0.000893564 -0.007666750 -0.010075842 -0.003854202 0.004552361 -0.000323401 0.008615084 0.004967223 -0.002318642 -0.001888754 0.000181828 0.001007957 0.006231947 -0.003944330 -0.004610793 -0.000073535 0.000874018 -0.009954490 -0.012849947 -0.006694996 -0.001017696 0.002257549 -0.000327125 0.017475437 0.004204327 0.002223258 0.004757794 0.003089032 0.001374557 -0.003026710 -0.003775323 -0.001182936 0.003336455 0.003699911 -0.002297281 -0.003879807 -0.002755639 0.007738189 0.000488841 -0.001853077 -0.000347042 0.001866736 0.001171405 0.000531979 -0.000941282 -0.002321895 -0.000836908 -0.000014516 -0.001536956 0.000315487 0.002081766 0.000232439 -0.000068395 -0.001069070 0.001254576 0.001017015 0.001558501 -0.001156630 0.000702049 -0.001662654 0.000109626 -0.001375903 0.000583070 -0.000620033 -0.001311548 0.002643701 -0.000207214 0.001229819 -0.001085215 0.000921226 -0.000139760 0.000834344 -0.001792580 0.000734993 0.001818005 -0.001279169 0.000019165 -0.001190328 0.001283952 -0.000094221 0.000580854 0.000316901 0.000852505 -0.000638928 -0.000688482 0.001584348 0.000106489 -0.000295267 -0.001037748 0.000455725 0.000684055 -0.001138679 -0.000553139 -0.000190061 0.018167350 0.004766799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.53152845209 -1319.53153524147 -0.000006789379 -1319.53153529503 -0.000000053558 -1319.53153530548 -0.000000010453 -1319.53153530774 -0.000000002261 -1319.53153530793 -0.000000000184 -1319.53153530820 -0.000000000269 -1319.53153530791 0.000000000290 -1319.53153531 8 1.314786644601e+03 -6.520947422874e+03 2.173222461511e+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) PT111399.300S Wed Sep 1 12:47:47 2021 5.99321214e-01 -1.27787501e+00 -8.04661022e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5315353 4.195E-9 7.822E-6 -7.3391379,1.0416468,6.2974912,-4.2377224,-3.0826488,6.4317322 C01 [X(C14H18Cl1N3O2)] 0.7511393 -1.3424167 -0.5228164 0.000013941 -0.000004003 -0.000002453 -0.000009915 -0.000002406 -0.000003654 -0.000005377 0.000012107 0.000010569 -0.000009804 0.000017356 0.000017487 -0.000006564 -0.000019048 0.000010550 -0.000000433 0.000002006 0.000017954 -0.000005510 -0.000003212 -0.000001527 0.000004572 0.000015566 0.000002123 0.000003024 -0.000028142 -0.000001720 0.000007481 0.000001058 -0.000010923 0.000009388 -0.000005993 0.000002669 -0.000001172 -0.000004752 -0.000003826 -0.000001769 0.000005304 -0.000011924 0.000013127 0.000003086 -0.000004457 0.000002541 0.000025459 0.000011827 -0.000003572 -0.000003772 0.000003863 -0.000005880 0.000001042 -0.000000409 0.000006786 -0.000007105 -0.000000526 0.000004807 0.000003042 -0.000001691 -0.000012110 -0.000004560 0.000003396 0.000000733 0.000005423 -0.000002614 -0.000002259 -0.000003068 0.000001629 -0.000002508 0.000006739 -0.000006305 -0.000002863 0.000002366 -0.000005114 -0.000000579 0.000000350 -0.000009992 -0.000000829 -0.000006873 -0.000002223 0.000002991 -0.000005376 -0.000008125 -0.000000371 -0.000010122 -0.000005622 0.000002995 0.000000473 -0.000010849 0.000004022 -0.000000887 -0.000014226 0.000001525 0.000003332 -0.000008713 0.000000112 0.000003973 0.000005704 -0.000005452 0.000008154 0.000008545 -0.000003037 -0.000001861 0.000017623 0.000001767 -0.000004956 0.000005673 0.000000679 0.000005571 -0.000004487 -0.000000708 -0.000008123 0.000005924 0.000000219 0.000001852 -0.000004156 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 CONF21 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 CONF21 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/CONF21/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 1.4297 0.9644 1.4124 1.3797 1.3612 1.4658 1.3453 1.3206 1.3262 1.3634 1.5533 1.5404 1.54 1.5393 1.5522 1.0957 1.0893 1.0946 1.092 1.0937 1.0918 1.0937 1.0936 1.0921 1.0938 1.093 1.0782 1.3945 1.3965 1.0787 1.3959 1.0808 1.3892 1.083 1.388 1.0825 1.3929 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 19 108.9134 120.0664 121.9657 109.7623 128.2097 102.4904 102.774 107.6141 111.115 111.1504 109.2607 108.5008 109.137 108.1147 109.81 109.7415 113.827 108.8321 106.4688 109.024 106.5346 112.1462 111.9362 106.07 111.1969 110.8771 111.5611 109.9457 108.2941 108.0085 108.0374 111.6508 109.3441 112.0275 107.9472 108.2744 107.4266 112.2456 108.9744 111.5634 107.6454 108.1349 108.1218 110.1161 123.0261 126.8556 124.5629 114.9674 120.4682 114.8556 121.7589 123.3848 119.4306 121.8411 118.727 120.1388 119.2475 120.6129 119.616 119.7503 120.6328 119.0627 120.2603 120.6762 119.4005 119.3167 121.2827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 155.9727 -79.3036 37.4024 -81.9746 157.0572 35.1841 11.9609 -168.4858 177.618 0.2686 134.578 -107.8157 13.628 -48.5972 69.0091 -169.5472 -0.4186 -179.9244 -177.5566 2.9376 -0.0382 179.6673 0.3646 179.8468 -0.2025 -179.9026 -66.7312 170.9746 52.4165 52.8467 -69.4475 171.9944 174.5962 52.302 -66.2561 -60.4855 60.3074 -179.8529 178.7634 -60.4437 59.396 59.8745 -179.3326 -59.4928 -59.6131 -179.0011 62.0239 58.9779 -60.41 -179.3851 177.4706 58.0827 -60.8924 -67.7098 173.1498 53.8395 174.1522 55.0117 -64.2985 55.1853 -63.9551 176.7346 156.359 37.2729 -81.1683 -82.2854 158.6285 40.1873 37.6166 -81.4695 160.0894 179.9346 0.3566 0.4044 -179.1736 -179.7663 0.557 -0.193 -179.8697 -0.3296 -179.9872 179.2615 -0.396 -0.0923 -179.763 179.5799 -0.0907 -179.8327 0.0458 -0.1782 179.7003 -179.9551 0.1663 -0.2859 179.8356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00161 0.00210 0.00285 0.00353 0.00431 0.00499 0.00619 0.00731 0.00802 0.01455 0.01693 0.01782 0.01880 0.02054 0.02396 0.02446 0.02635 0.02719 0.02940 0.03058 0.03696 0.04280 0.04446 0.04495 0.04524 0.04531 0.04628 0.04663 0.04714 0.04988 0.05237 0.05695 0.05775 0.06382 0.06826 0.07227 0.07306 0.08002 0.10873 0.11108 0.11310 0.11681 0.11826 0.11879 0.11956 0.12364 0.12390 0.13262 0.14028 0.14259 0.14437 0.14533 0.15268 0.15450 0.15880 0.16600 0.16880 0.17472 0.18101 0.18508 0.19101 0.19336 0.19653 0.21027 0.21678 0.22422 0.24115 0.24764 0.25290 0.27202 0.27373 0.27567 0.28198 0.30910 0.32109 0.32512 0.32940 0.33056 0.33140 0.33273 0.33289 0.33379 0.33560 0.33790 0.34136 0.34221 0.34373 0.35347 0.35954 0.36039 0.36189 0.36268 0.36555 0.37233 0.37577 0.38122 0.39524 0.40366 0.40739 0.41557 0.42502 0.46037 0.46772 0.49012 0.50032 0.52249 0.54410 0.55080 Angle between quadratic step and forces= 75.41 degrees. 1 2 0.00035823 0.00000006 0.00000004 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 3.34229 2.70178 1.82252 2.66902 2.60720 2.57221 2.76996 2.54231 2.49558 2.50625 2.57652 2.93533 2.91087 2.91019 2.90881 2.93332 2.07055 2.05839 2.06853 2.06360 2.06683 2.06311 2.06682 2.06666 2.06378 2.06690 2.06550 2.03742 2.63525 2.63908 2.03846 2.63790 2.04249 2.62526 2.04664 2.62286 2.04557 2.63220 2.04556 1.90090 2.09555 2.12870 1.91571 2.23768 1.78879 1.79375 1.87822 1.93932 1.93994 1.90696 1.89370 1.90480 1.88696 1.91655 1.91535 1.98666 1.89948 1.85823 1.90283 1.85938 1.95732 1.95366 1.85127 1.94075 1.93517 1.94711 1.91891 1.89009 1.88510 1.88561 1.94867 1.90842 1.95525 1.88403 1.88974 1.87495 1.95905 1.90196 1.94715 1.87877 1.88731 1.88708 1.92189 2.14721 2.21405 2.17403 2.00656 2.10257 2.00461 2.12509 2.15347 2.08446 2.12653 2.07218 2.09682 2.08126 2.10509 2.08769 2.09004 2.10544 2.07804 2.09894 2.10620 2.08393 2.08247 2.11678 2.72224 -1.38411 0.65280 -1.43073 2.74117 0.61408 0.20876 -2.94063 3.10002 0.00469 2.34883 -1.88174 0.23785 -0.84818 1.20444 -2.95916 -0.00731 -3.14027 -3.09895 0.05127 -0.00067 3.13579 0.00636 3.13892 -0.00353 -3.13989 -1.16468 2.98407 0.91484 0.92235 -1.21209 3.00187 3.04728 0.91284 -1.15639 -1.05567 1.05256 -3.13902 3.12001 -1.05494 1.03666 1.04501 -3.12994 -1.03835 -1.04045 -3.12416 1.08252 1.02936 -1.05435 -3.13086 3.09745 1.01373 -1.06277 -1.18176 3.02203 0.93968 3.03953 0.96014 -1.12222 0.96317 -1.11623 3.08460 2.72898 0.65053 -1.41665 -1.43615 2.76859 0.70140 0.65653 -1.42191 2.79409 3.14045 0.00622 0.00706 -3.12717 -3.13751 0.00972 -0.00337 -3.13932 -0.00575 -3.14137 3.12870 -0.00691 -0.00161 -3.13746 3.13426 -0.00158 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0.00002 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00005 -0.00001 -0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00018 0.00048 0.00049 -0.00038 -0.00000 0.00041 0.00045 0.00044 -0.00005 -0.00001 -0.00001 -0.00001 0.00005 0.00040 0.00046 0.00001 -0.00003 0.00001 -0.00005 -0.00002 0.00003 0.00005 0.00002 0.00005 0.00005 0.00002 0.00005 0.00007 0.00005 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00030 0.00028 0.00029 0.00029 0.00027 0.00028 0.00029 0.00027 0.00028 0.00008 0.00003 0.00004 0.00011 0.00005 0.00007 0.00010 0.00005 0.00007 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00007 -0.00004 -0.00000 -0.00006 -0.00003 -0.00004 0.00008 0.00003 0.00004 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00004 -0.00002 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00005 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 0.00005 -0.00001 -0.00000 -0.00003 -0.00001 0.00003 -0.00002 0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00013 -0.00012 -0.00012 -0.00014 -0.00013 -0.00018 0.00048 0.00049 -0.00038 -0.00000 0.00041 0.00045 0.00044 -0.00005 -0.00001 -0.00001 -0.00001 0.00005 0.00040 0.00046 0.00001 -0.00003 0.00001 -0.00005 -0.00002 0.00003 0.00005 0.00002 0.00005 0.00005 0.00002 0.00005 0.00007 0.00005 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 0.00030 0.00028 0.00029 0.00029 0.00027 0.00028 0.00029 0.00027 0.00028 0.00008 0.00003 0.00004 0.00011 0.00005 0.00007 0.00010 0.00005 0.00007 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00003 3.34222 2.70174 1.82252 2.66896 2.60716 2.57217 2.77003 2.54234 2.49562 2.50625 2.57652 2.93536 2.91087 2.91019 2.90880 2.93329 2.07055 2.05840 2.06852 2.06359 2.06683 2.06310 2.06681 2.06665 2.06377 2.06689 2.06550 2.03741 2.63525 2.63908 2.03845 2.63789 2.04249 2.62525 2.04664 2.62286 2.04557 2.63220 2.04556 1.90091 2.09551 2.12868 1.91573 2.23767 1.78881 1.79377 1.87821 1.93934 1.93993 1.90696 1.89369 1.90482 1.88699 1.91656 1.91535 1.98664 1.89946 1.85823 1.90281 1.85943 1.95731 1.95363 1.85125 1.94077 1.93514 1.94710 1.91890 1.89011 1.88512 1.88563 1.94868 1.90842 1.95519 1.88404 1.88977 1.87496 1.95904 1.90196 1.94713 1.87881 1.88730 1.88708 1.92186 2.14721 2.21408 2.17401 2.00659 2.10256 2.00458 2.12510 2.15350 2.08445 2.12652 2.07219 2.09682 2.08125 2.10510 2.08771 2.09004 2.10542 2.07804 2.09894 2.10619 2.08394 2.08248 2.11677 2.72211 -1.38423 0.65268 -1.43086 2.74103 0.61390 0.20924 -2.94014 3.09964 0.00469 2.34924 -1.88129 0.23830 -0.84823 1.20443 -2.95917 -0.00731 -3.14022 -3.09854 0.05173 -0.00065 3.13575 0.00638 3.13887 -0.00355 -3.13986 -1.16463 2.98409 0.91489 0.92240 -1.21206 3.00192 3.04735 0.91289 -1.15632 -1.05562 1.05261 -3.13897 3.12005 -1.05490 1.03671 1.04503 -3.12992 -1.03831 -1.04015 -3.12388 1.08281 1.02965 -1.05408 -3.13058 3.09773 1.01401 -1.06249 -1.18168 3.02206 0.93972 3.03963 0.96019 -1.12215 0.96327 -1.11618 3.08467 2.72894 0.65049 -1.41667 -1.43616 2.76858 0.70142 0.65649 -1.42195 2.79407 3.14044 0.00620 0.00704 -3.12720 -3.13750 0.00975 -0.00335 -3.13929 -0.00574 -3.14136 3.12872 -0.00690 -0.00162 -3.13744 3.13424 -0.00158 -3.13868 0.00080 -0.00312 3.13637 -3.14080 0.00290 -0.00500 3.13869 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001998 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.013978e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4428260446 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 -0.0443715007 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.235055 0.000000 5.911449 3.595393 0.000000 7.152065 2.725111 2.343729 0.000000 7.483163 3.299024 3.505183 1.361156 0.000000 8.215869 4.129118 4.160971 2.190012 2.261995 0.000000 8.416514 2.416169 3.162428 3.860616 4.664022 5.841391 0.000000 8.135069 1.429723 2.377428 2.501598 3.475117 4.336345 1.553312 0.000000 6.799358 2.440862 1.412384 1.465799 2.472621 3.616268 2.601983 1.552244 0.000000 9.792138 2.914934 4.379687 4.991091 5.839363 6.717465 1.540365 2.496712 3.910682 0.000000 8.718157 2.840456 4.064475 4.297811 4.679439 6.317561 1.540006 2.551052 3.182591 2.511841 0.000000 7.470653 3.782935 2.910726 4.458610 5.383099 6.527277 1.539274 2.550990 3.011413 2.499367 2.509026 0.000000 7.629178 3.341228 2.939687 1.345335 2.213821 1.326248 4.734655 3.222119 2.529429 5.625432 5.413097 5.309880 0.000000 4.535730 4.821007 1.379668 3.089918 3.954842 4.725660 4.226790 3.659417 2.418852 5.555789 4.881865 3.656143 3.700579 0.000000 8.088534 4.034951 4.344923 2.091477 1.320605 1.363435 5.731639 4.376494 3.504653 6.760643 5.873177 6.489837 2.101790 4.779960 0.000000 4.033125 5.289660 2.455837 3.219029 3.603166 4.723073 4.943086 4.367887 2.889915 6.404674 5.215347 4.541010 4.004042 1.394516 4.452473 0.000000 4.025529 5.921776 2.341025 4.363063 5.311832 5.807359 5.011215 4.631026 3.646199 6.181797 5.834401 4.088969 4.747264 1.396542 6.037595 2.422808 0.000000 2.732178 6.679426 3.705282 4.551861 4.792548 5.812173 6.184823 5.731803 4.279784 7.650938 6.385720 5.584566 5.223839 2.409624 5.523112 1.395919 2.788595 0.000000 2.735118 7.187778 3.629918 5.419721 6.179408 6.719832 6.238555 5.932803 4.821936 7.463548 6.900612 5.224250 5.810014 2.414233 6.863123 2.801172 1.389226 2.423707 0.000000 1.768665 7.496767 4.143269 5.480719 5.947525 6.708062 6.729633 6.379817 5.058978 8.101673 7.125324 5.862134 5.996395 2.767066 6.628339 2.406231 2.397935 1.387955 1.392902 0.000000 8.307522 2.074346 2.410992 2.887763 4.079949 4.399696 2.170731 1.095687 2.138762 2.646765 3.485710 2.828573 3.178415 3.787350 4.763172 4.745382 4.525972 6.071997 5.899316 6.542299 0.000000 6.565289 2.886030 2.083556 2.054013 2.503901 4.214161 2.732944 2.195136 1.089254 4.211217 2.788196 3.075978 3.338625 2.606865 3.756258 2.653843 3.905602 3.969284 4.896041 4.904547 3.038871 0.000000 9.834188 3.332992 4.339704 5.172110 6.198747 6.746053 2.184641 2.740131 4.145824 1.094619 3.475441 2.743946 5.583041 5.564477 7.002966 6.592327 6.015739 7.822780 7.341058 8.134892 2.428546 4.668726 0.000000 10.553325 2.591955 4.964448 5.088118 5.795948 6.613765 2.191240 2.747736 4.248962 1.092011 2.772948 3.468784 5.662565 6.208718 6.620155 6.953931 6.972792 8.263390 8.276879 8.836370 2.973588 4.555749 1.772315 0.000000 10.188611 3.894591 5.140098 5.930375 6.719287 7.749018 2.172181 3.460371 4.746388 1.093721 2.740834 2.726397 6.650623 6.189198 7.717872 7.013123 6.714787 8.175543 7.919928 8.565643 3.668564 4.882309 1.770500 1.768714 0.000000 9.550397 2.520119 4.695882 4.411172 4.611277 6.217557 2.191842 2.811348 3.588150 2.762303 1.091752 3.476013 5.466417 5.611659 5.706562 5.861472 6.670837 7.089724 7.771508 7.939334 3.769430 3.261254 3.779810 2.574940 3.086141 0.000000 9.142173 3.842407 4.860964 5.354558 5.736982 7.402354 2.164176 3.495080 4.157994 2.739992 1.093712 2.717731 6.467333 5.576119 6.951900 5.931680 6.378354 6.989182 7.372681 7.630259 4.307735 3.715132 3.741441 3.109942 2.513646 1.767485 0.000000 7.919268 3.221084 3.794133 3.963606 4.170868 6.048154 2.197944 2.836899 2.892206 3.483354 1.093627 2.781039 5.217371 4.360355 5.451425 4.446549 5.407103 5.545110 6.342384 6.386176 3.857117 2.162493 4.343131 3.789018 3.751948 1.771080 1.763138 0.000000 6.498524 4.137828 2.550672 4.209041 5.021879 6.347236 2.198834 2.885420 2.759323 3.471926 2.738418 1.092105 5.184282 2.934525 6.191240 3.652260 3.433829 4.603802 4.434725 4.922045 3.318073 2.569303 3.780246 4.342394 3.713690 3.769111 3.018966 2.561213 0.000000 8.038499 4.568126 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4.643514 3.260039 6.119559 4.531867 7.533718 4.302294 0.000000 2.873156 7.247792 4.596485 5.056401 5.012729 6.163164 6.897139 6.441220 4.946476 8.405213 6.900589 6.404680 5.772266 3.390671 5.690675 2.149408 3.871061 1.082471 3.404775 2.151565 6.887111 4.489607 8.667175 8.952095 8.916957 7.531842 7.500056 5.963039 5.390697 7.123949 6.640123 7.507010 6.231402 6.123359 2.452576 4.953972 0.000000 2.876837 8.064742 4.489274 6.398437 7.220822 7.629912 6.980821 6.756329 5.764061 8.099385 7.727610 5.837922 6.695789 3.396946 7.865490 3.883633 2.148786 3.404294 1.082465 2.156476 6.616272 5.892502 7.883446 8.973141 8.495584 8.641109 8.122070 7.234112 5.130037 6.408416 5.429415 8.273268 6.432424 8.699892 4.964175 2.486234 4.298843 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465407 0.1826262 0.1439134 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= 1.63D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.92D-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 -1319.53153530800 -1319.53153531 1 1.314786643213e+03 -6.520947425001e+03 2.173222465025e+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= 2.03D+02 7.29D+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= 3.64D+01 1.31D+00. 114 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 2.98D-01 4.40D-02. 114 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 1.47D-03 3.30D-03. 114 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 3.98D-06 2.71D-04. 98 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 8.22D-09 1.06D-05. 40 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 1.13D-11 3.29D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 1.57D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 711 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 316.076 13.241 272.974 -8.491 26.514 273.678 319.513 13.554 279.825 -10.394 30.004 295.597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73791.200S Wed Sep 1 14:05:27 2021 5.99322335e-01 -1.27787527e+00 -8.04661032e-01 3.16075724e+02 1.32412153e+01 2.72973550e+02 -8.49101411e+00 2.65136964e+01 2.73678461e+02 -9.4514 -4.2846 0.0005 0.0010 0.0012 5.9708 22.1215 32.8838 42.3221 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 18.6825 32.6717 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-0.000005531 -0.000003219 -0.000001527 0.000004626 0.000015592 0.000002123 0.000002975 -0.000028085 -0.000001741 0.000007485 0.000001058 -0.000010923 0.000009392 -0.000005994 0.000002674 -0.000001171 -0.000004756 -0.000003823 -0.000001770 0.000005243 -0.000011851 0.000013192 0.000003096 -0.000004475 0.000002539 0.000025486 0.000011842 -0.000003513 -0.000003774 0.000003837 -0.000005853 0.000001072 -0.000000387 0.000006808 -0.000007086 -0.000000504 0.000004822 0.000003021 -0.000001723 -0.000012219 -0.000004586 0.000003418 0.000000730 0.000005420 -0.000002614 -0.000002254 -0.000003070 0.000001623 -0.000002508 0.000006739 -0.000006307 -0.000002861 0.000002368 -0.000005114 -0.000000579 0.000000349 -0.000009991 -0.000000830 -0.000006874 -0.000002223 0.000002991 -0.000005378 -0.000008124 -0.000000370 -0.000010123 -0.000005623 0.000002998 0.000000473 -0.000010850 0.000004022 -0.000000884 -0.000014227 0.000001526 0.000003333 -0.000008712 0.000000108 0.000003958 0.000005719 -0.000005452 0.000008164 0.000008547 -0.000003037 -0.000001870 0.000017616 0.000001754 -0.000004964 0.000005670 0.000000676 0.000005567 -0.000004490 -0.000000718 -0.000008116 0.000005932 0.000000210 0.000001843 -0.000004160 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 1-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/CONF21/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 CONF21 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 1713.4428260446 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 -0.0443715007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.235055 0.000000 5.911449 3.595393 0.000000 7.152065 2.725111 2.343729 0.000000 7.483163 3.299024 3.505183 1.361156 0.000000 8.215869 4.129118 4.160971 2.190012 2.261995 0.000000 8.416514 2.416169 3.162428 3.860616 4.664022 5.841391 0.000000 8.135069 1.429723 2.377428 2.501598 3.475117 4.336345 1.553312 0.000000 6.799358 2.440862 1.412384 1.465799 2.472621 3.616268 2.601983 1.552244 0.000000 9.792138 2.914934 4.379687 4.991091 5.839363 6.717465 1.540365 2.496712 3.910682 0.000000 8.718157 2.840456 4.064475 4.297811 4.679439 6.317561 1.540006 2.551052 3.182591 2.511841 0.000000 7.470653 3.782935 2.910726 4.458610 5.383099 6.527277 1.539274 2.550990 3.011413 2.499367 2.509026 0.000000 7.629178 3.341228 2.939687 1.345335 2.213821 1.326248 4.734655 3.222119 2.529429 5.625432 5.413097 5.309880 0.000000 4.535730 4.821007 1.379668 3.089918 3.954842 4.725660 4.226790 3.659417 2.418852 5.555789 4.881865 3.656143 3.700579 0.000000 8.088534 4.034951 4.344923 2.091477 1.320605 1.363435 5.731639 4.376494 3.504653 6.760643 5.873177 6.489837 2.101790 4.779960 0.000000 4.033125 5.289660 2.455837 3.219029 3.603166 4.723073 4.943086 4.367887 2.889915 6.404674 5.215347 4.541010 4.004042 1.394516 4.452473 0.000000 4.025529 5.921776 2.341025 4.363063 5.311832 5.807359 5.011215 4.631026 3.646199 6.181797 5.834401 4.088969 4.747264 1.396542 6.037595 2.422808 0.000000 2.732178 6.679426 3.705282 4.551861 4.792548 5.812173 6.184823 5.731803 4.279784 7.650938 6.385720 5.584566 5.223839 2.409624 5.523112 1.395919 2.788595 0.000000 2.735118 7.187778 3.629918 5.419721 6.179408 6.719832 6.238555 5.932803 4.821936 7.463548 6.900612 5.224250 5.810014 2.414233 6.863123 2.801172 1.389226 2.423707 0.000000 1.768665 7.496767 4.143269 5.480719 5.947525 6.708062 6.729633 6.379817 5.058978 8.101673 7.125324 5.862134 5.996395 2.767066 6.628339 2.406231 2.397935 1.387955 1.392902 0.000000 8.307522 2.074346 2.410992 2.887763 4.079949 4.399696 2.170731 1.095687 2.138762 2.646765 3.485710 2.828573 3.178415 3.787350 4.763172 4.745382 4.525972 6.071997 5.899316 6.542299 0.000000 6.565289 2.886030 2.083556 2.054013 2.503901 4.214161 2.732944 2.195136 1.089254 4.211217 2.788196 3.075978 3.338625 2.606865 3.756258 2.653843 3.905602 3.969284 4.896041 4.904547 3.038871 0.000000 9.834188 3.332992 4.339704 5.172110 6.198747 6.746053 2.184641 2.740131 4.145824 1.094619 3.475441 2.743946 5.583041 5.564477 7.002966 6.592327 6.015739 7.822780 7.341058 8.134892 2.428546 4.668726 0.000000 10.553325 2.591955 4.964448 5.088118 5.795948 6.613765 2.191240 2.747736 4.248962 1.092011 2.772948 3.468784 5.662565 6.208718 6.620155 6.953931 6.972792 8.263390 8.276879 8.836370 2.973588 4.555749 1.772315 0.000000 10.188611 3.894591 5.140098 5.930375 6.719287 7.749018 2.172181 3.460371 4.746388 1.093721 2.740834 2.726397 6.650623 6.189198 7.717872 7.013123 6.714787 8.175543 7.919928 8.565643 3.668564 4.882309 1.770500 1.768714 0.000000 9.550397 2.520119 4.695882 4.411172 4.611277 6.217557 2.191842 2.811348 3.588150 2.762303 1.091752 3.476013 5.466417 5.611659 5.706562 5.861472 6.670837 7.089724 7.771508 7.939334 3.769430 3.261254 3.779810 2.574940 3.086141 0.000000 9.142173 3.842407 4.860964 5.354558 5.736982 7.402354 2.164176 3.495080 4.157994 2.739992 1.093712 2.717731 6.467333 5.576119 6.951900 5.931680 6.378354 6.989182 7.372681 7.630259 4.307735 3.715132 3.741441 3.109942 2.513646 1.767485 0.000000 7.919268 3.221084 3.794133 3.963606 4.170868 6.048154 2.197944 2.836899 2.892206 3.483354 1.093627 2.781039 5.217371 4.360355 5.451425 4.446549 5.407103 5.545110 6.342384 6.386176 3.857117 2.162493 4.343131 3.789018 3.751948 1.771080 1.763138 0.000000 6.498524 4.137828 2.550672 4.209041 5.021879 6.347236 2.198834 2.885420 2.759323 3.471926 2.738418 1.092105 5.184282 2.934525 6.191240 3.652260 3.433829 4.603802 4.434725 4.922045 3.318073 2.569303 3.780246 4.342394 3.713690 3.769111 3.018966 2.561213 0.000000 8.038499 4.568126 3.977816 5.503573 6.351385 7.589879 2.158816 3.488941 4.054697 2.674489 2.761149 1.093754 6.387031 4.594359 7.499153 5.413229 4.884280 6.339365 5.895288 6.538736 3.772597 3.982429 3.007376 3.691183 2.440105 3.749598 2.516208 3.158261 1.764413 0.000000 7.417415 4.110387 2.751301 4.596984 5.710660 6.500064 2.191063 2.766119 3.241976 2.789802 3.476391 1.093018 5.206167 3.557742 6.683719 4.696724 3.719310 5.709360 4.936614 5.796772 2.607642 3.608120 2.585238 3.796699 3.135533 4.341813 3.743877 3.777574 1.769312 1.770500 0.000000 9.481560 0.964437 3.800095 2.605578 3.224994 3.522335 3.228674 1.966759 2.759736 3.586931 3.798158 4.482625 2.835519 5.048955 3.653928 5.541010 6.128447 6.933298 7.407850 7.739084 2.205320 3.411039 3.776415 3.204212 4.631225 3.460599 4.799812 4.118932 4.826569 5.337280 4.628874 0.000000 7.735910 3.627333 2.856285 2.133877 3.240569 2.153291 4.770044 3.283697 2.850883 5.493881 5.718574 5.205549 1.078155 3.727832 3.159011 4.356787 4.520289 5.538261 5.664040 6.085567 2.878486 3.840550 5.244071 5.616165 6.531782 5.860732 6.716101 5.655095 5.202729 6.281209 4.885546 3.072360 0.000000 8.646443 4.862487 5.370058 3.132017 2.099337 2.154333 6.642399 5.347798 4.492586 7.664479 6.619507 7.449291 3.142903 5.699104 1.078707 5.191625 6.963473 6.128137 7.685028 7.306747 5.793479 4.598681 7.969975 7.447844 8.598160 6.357764 7.680900 6.144543 7.112447 8.428095 7.706399 4.488390 4.171412 0.000000 4.869219 4.824952 2.756070 2.705529 2.740633 4.211777 4.828286 4.157027 2.634053 6.317109 4.875791 4.742775 3.671995 2.168693 3.677760 1.080839 3.412672 2.137086 3.881744 3.377611 4.713798 2.196976 6.633133 6.719519 6.967427 5.364446 5.680919 4.033878 3.909858 5.628935 5.061833 5.079818 4.271417 4.330789 0.000000 4.887911 5.943957 2.526649 4.736622 5.855414 6.144651 4.900710 4.586384 3.924565 5.856436 5.949886 3.893432 4.975508 2.145055 6.541861 3.397184 1.083035 3.871508 2.152972 3.386944 4.261037 4.371544 5.520327 6.702416 6.372453 6.797212 6.440652 5.713891 3.495680 4.643514 3.260039 6.119559 4.531867 7.533718 4.302294 0.000000 2.873156 7.247792 4.596485 5.056401 5.012729 6.163164 6.897139 6.441220 4.946476 8.405213 6.900589 6.404680 5.772266 3.390671 5.690675 2.149408 3.871061 1.082471 3.404775 2.151565 6.887111 4.489607 8.667175 8.952095 8.916957 7.531842 7.500056 5.963039 5.390697 7.123949 6.640123 7.507010 6.231402 6.123359 2.452576 4.953972 0.000000 2.876837 8.064742 4.489274 6.398437 7.220822 7.629912 6.980821 6.756329 5.764061 8.099385 7.727610 5.837922 6.695789 3.396946 7.865490 3.883633 2.148786 3.404294 1.082465 2.156476 6.616272 5.892502 7.883446 8.973141 8.495584 8.641109 8.122070 7.234112 5.130037 6.408416 5.429415 8.273268 6.432424 8.699892 4.964175 2.486234 4.298843 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465407 0.1826262 0.1439134 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= 1.63D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.92D-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 -1319.53153530802 -1319.53153531 1 1.314786645494e+03 -6.520947423338e+03 2.173222461082e+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. PT861.500S Wed Sep 1 14:06:28 2021 GINC-BELVIS23 PAULAPLA 01-Sep-2021 0 Wavefunction triadimenol_RR CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5315353 RMSD=6.062e-09 Dipole=0.7511385,-1.3424162,-0.5228165 Quadrupole=-7.3391377,1.04165,6.2974876,-4.2377201,-3.082649,6.4317298 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.376539711 -1.0305710058 0.7277743279 0 3.6537954517 0.7103681947 -0.1139038376 0 0.3244856089 -0.4938278735 -0.7403698417 0 1.1326242665 1.687389041 -0.4535423371 0 1.0937880093 2.7173819687 0.4354756401 0 1.0416452256 3.4937064776 -1.6884885689 0 3.0232816612 -1.5274292303 0.5438109311 0 2.65643101 -0.2922977561 -0.3237428856 0 1.2508599766 0.2921616471 -0.0200362909 0 4.325313242 -2.1246892826 -0.0225086286 0 3.2456868081 -1.1264257421 2.0139645328 0 1.9227192359 -2.6013671808 0.4746407173 0 1.106221885 2.1691962847 -1.7093652217 0 -0.9937702291 -0.5514857442 -0.3374285315 0 1.0394955586 3.7744319575 -0.3542684589 0 -1.5702181155 0.2973658528 0.6069403791 0 -1.7573244182 -1.5420412676 -0.9588090162 0 -2.9185148737 0.1442527071 0.9344189257 0 -3.1003335121 -1.6922374411 -0.6367590179 0 -3.6675884968 -0.8445067966 0.3117927324 0 2.6476176601 -0.5906258764 -1.3779975894 0 1.0463945533 0.2904877044 1.0498537991 0 4.1901885952 -2.4395528763 -1.06212092 0 5.1459420124 -1.4051495096 0.0138181691 0 4.6181212236 -3.0020660465 0.5611854034 0 4.0512832096 -0.3965355867 2.1149454772 0 3.5191328424 -2.0125558538 2.5937971818 0 2.3429092949 -0.7054001783 2.4653514386 0 0.9973531286 -2.2766022387 0.9551804496 0 2.2688389071 -3.4992752708 0.9945056744 0 1.6920472629 -2.8742251804 -0.5583289096 0 3.6733477375 1.2968558516 -0.8792720989 0 1.1272772755 1.5364518409 -2.5820678124 0 0.9923823189 4.7768861455 0.0413009953 0 -1.0034960665 1.0797302113 1.0916519999 0 -1.2889678912 -2.1917990653 -1.6877962168 0 -3.3713091227 0.8004496092 1.6666248409 0 -3.6930524 -2.4618452459 -1.1143761744 Gaussian 16 1-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/CONF21/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 CONF21 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 1713.4428260446 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 -0.0443715007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.235055 0.000000 5.911449 3.595393 0.000000 7.152065 2.725111 2.343729 0.000000 7.483163 3.299024 3.505183 1.361156 0.000000 8.215869 4.129118 4.160971 2.190012 2.261995 0.000000 8.416514 2.416169 3.162428 3.860616 4.664022 5.841391 0.000000 8.135069 1.429723 2.377428 2.501598 3.475117 4.336345 1.553312 0.000000 6.799358 2.440862 1.412384 1.465799 2.472621 3.616268 2.601983 1.552244 0.000000 9.792138 2.914934 4.379687 4.991091 5.839363 6.717465 1.540365 2.496712 3.910682 0.000000 8.718157 2.840456 4.064475 4.297811 4.679439 6.317561 1.540006 2.551052 3.182591 2.511841 0.000000 7.470653 3.782935 2.910726 4.458610 5.383099 6.527277 1.539274 2.550990 3.011413 2.499367 2.509026 0.000000 7.629178 3.341228 2.939687 1.345335 2.213821 1.326248 4.734655 3.222119 2.529429 5.625432 5.413097 5.309880 0.000000 4.535730 4.821007 1.379668 3.089918 3.954842 4.725660 4.226790 3.659417 2.418852 5.555789 4.881865 3.656143 3.700579 0.000000 8.088534 4.034951 4.344923 2.091477 1.320605 1.363435 5.731639 4.376494 3.504653 6.760643 5.873177 6.489837 2.101790 4.779960 0.000000 4.033125 5.289660 2.455837 3.219029 3.603166 4.723073 4.943086 4.367887 2.889915 6.404674 5.215347 4.541010 4.004042 1.394516 4.452473 0.000000 4.025529 5.921776 2.341025 4.363063 5.311832 5.807359 5.011215 4.631026 3.646199 6.181797 5.834401 4.088969 4.747264 1.396542 6.037595 2.422808 0.000000 2.732178 6.679426 3.705282 4.551861 4.792548 5.812173 6.184823 5.731803 4.279784 7.650938 6.385720 5.584566 5.223839 2.409624 5.523112 1.395919 2.788595 0.000000 2.735118 7.187778 3.629918 5.419721 6.179408 6.719832 6.238555 5.932803 4.821936 7.463548 6.900612 5.224250 5.810014 2.414233 6.863123 2.801172 1.389226 2.423707 0.000000 1.768665 7.496767 4.143269 5.480719 5.947525 6.708062 6.729633 6.379817 5.058978 8.101673 7.125324 5.862134 5.996395 2.767066 6.628339 2.406231 2.397935 1.387955 1.392902 0.000000 8.307522 2.074346 2.410992 2.887763 4.079949 4.399696 2.170731 1.095687 2.138762 2.646765 3.485710 2.828573 3.178415 3.787350 4.763172 4.745382 4.525972 6.071997 5.899316 6.542299 0.000000 6.565289 2.886030 2.083556 2.054013 2.503901 4.214161 2.732944 2.195136 1.089254 4.211217 2.788196 3.075978 3.338625 2.606865 3.756258 2.653843 3.905602 3.969284 4.896041 4.904547 3.038871 0.000000 9.834188 3.332992 4.339704 5.172110 6.198747 6.746053 2.184641 2.740131 4.145824 1.094619 3.475441 2.743946 5.583041 5.564477 7.002966 6.592327 6.015739 7.822780 7.341058 8.134892 2.428546 4.668726 0.000000 10.553325 2.591955 4.964448 5.088118 5.795948 6.613765 2.191240 2.747736 4.248962 1.092011 2.772948 3.468784 5.662565 6.208718 6.620155 6.953931 6.972792 8.263390 8.276879 8.836370 2.973588 4.555749 1.772315 0.000000 10.188611 3.894591 5.140098 5.930375 6.719287 7.749018 2.172181 3.460371 4.746388 1.093721 2.740834 2.726397 6.650623 6.189198 7.717872 7.013123 6.714787 8.175543 7.919928 8.565643 3.668564 4.882309 1.770500 1.768714 0.000000 9.550397 2.520119 4.695882 4.411172 4.611277 6.217557 2.191842 2.811348 3.588150 2.762303 1.091752 3.476013 5.466417 5.611659 5.706562 5.861472 6.670837 7.089724 7.771508 7.939334 3.769430 3.261254 3.779810 2.574940 3.086141 0.000000 9.142173 3.842407 4.860964 5.354558 5.736982 7.402354 2.164176 3.495080 4.157994 2.739992 1.093712 2.717731 6.467333 5.576119 6.951900 5.931680 6.378354 6.989182 7.372681 7.630259 4.307735 3.715132 3.741441 3.109942 2.513646 1.767485 0.000000 7.919268 3.221084 3.794133 3.963606 4.170868 6.048154 2.197944 2.836899 2.892206 3.483354 1.093627 2.781039 5.217371 4.360355 5.451425 4.446549 5.407103 5.545110 6.342384 6.386176 3.857117 2.162493 4.343131 3.789018 3.751948 1.771080 1.763138 0.000000 6.498524 4.137828 2.550672 4.209041 5.021879 6.347236 2.198834 2.885420 2.759323 3.471926 2.738418 1.092105 5.184282 2.934525 6.191240 3.652260 3.433829 4.603802 4.434725 4.922045 3.318073 2.569303 3.780246 4.342394 3.713690 3.769111 3.018966 2.561213 0.000000 8.038499 4.568126 3.977816 5.503573 6.351385 7.589879 2.158816 3.488941 4.054697 2.674489 2.761149 1.093754 6.387031 4.594359 7.499153 5.413229 4.884280 6.339365 5.895288 6.538736 3.772597 3.982429 3.007376 3.691183 2.440105 3.749598 2.516208 3.158261 1.764413 0.000000 7.417415 4.110387 2.751301 4.596984 5.710660 6.500064 2.191063 2.766119 3.241976 2.789802 3.476391 1.093018 5.206167 3.557742 6.683719 4.696724 3.719310 5.709360 4.936614 5.796772 2.607642 3.608120 2.585238 3.796699 3.135533 4.341813 3.743877 3.777574 1.769312 1.770500 0.000000 9.481560 0.964437 3.800095 2.605578 3.224994 3.522335 3.228674 1.966759 2.759736 3.586931 3.798158 4.482625 2.835519 5.048955 3.653928 5.541010 6.128447 6.933298 7.407850 7.739084 2.205320 3.411039 3.776415 3.204212 4.631225 3.460599 4.799812 4.118932 4.826569 5.337280 4.628874 0.000000 7.735910 3.627333 2.856285 2.133877 3.240569 2.153291 4.770044 3.283697 2.850883 5.493881 5.718574 5.205549 1.078155 3.727832 3.159011 4.356787 4.520289 5.538261 5.664040 6.085567 2.878486 3.840550 5.244071 5.616165 6.531782 5.860732 6.716101 5.655095 5.202729 6.281209 4.885546 3.072360 0.000000 8.646443 4.862487 5.370058 3.132017 2.099337 2.154333 6.642399 5.347798 4.492586 7.664479 6.619507 7.449291 3.142903 5.699104 1.078707 5.191625 6.963473 6.128137 7.685028 7.306747 5.793479 4.598681 7.969975 7.447844 8.598160 6.357764 7.680900 6.144543 7.112447 8.428095 7.706399 4.488390 4.171412 0.000000 4.869219 4.824952 2.756070 2.705529 2.740633 4.211777 4.828286 4.157027 2.634053 6.317109 4.875791 4.742775 3.671995 2.168693 3.677760 1.080839 3.412672 2.137086 3.881744 3.377611 4.713798 2.196976 6.633133 6.719519 6.967427 5.364446 5.680919 4.033878 3.909858 5.628935 5.061833 5.079818 4.271417 4.330789 0.000000 4.887911 5.943957 2.526649 4.736622 5.855414 6.144651 4.900710 4.586384 3.924565 5.856436 5.949886 3.893432 4.975508 2.145055 6.541861 3.397184 1.083035 3.871508 2.152972 3.386944 4.261037 4.371544 5.520327 6.702416 6.372453 6.797212 6.440652 5.713891 3.495680 4.643514 3.260039 6.119559 4.531867 7.533718 4.302294 0.000000 2.873156 7.247792 4.596485 5.056401 5.012729 6.163164 6.897139 6.441220 4.946476 8.405213 6.900589 6.404680 5.772266 3.390671 5.690675 2.149408 3.871061 1.082471 3.404775 2.151565 6.887111 4.489607 8.667175 8.952095 8.916957 7.531842 7.500056 5.963039 5.390697 7.123949 6.640123 7.507010 6.231402 6.123359 2.452576 4.953972 0.000000 2.876837 8.064742 4.489274 6.398437 7.220822 7.629912 6.980821 6.756329 5.764061 8.099385 7.727610 5.837922 6.695789 3.396946 7.865490 3.883633 2.148786 3.404294 1.082465 2.156476 6.616272 5.892502 7.883446 8.973141 8.495584 8.641109 8.122070 7.234112 5.130037 6.408416 5.429415 8.273268 6.432424 8.699892 4.964175 2.486234 4.298843 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465407 0.1826262 0.1439134 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= 1.63D-06 NBF= 556 NBsUse= 554 1.00D-06 EigRej= 8.92D-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 -1319.53153530802 -1319.53153531 1 1.314786645494e+03 -6.520947423338e+03 2.173222461082e+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 4.9051 252.77 0.0290 0.000 77 80 -0.24907 78 79 0.64995 -1319.35127754 2 Singlet-A 5.3624 231.21 0.0020 0.000 78 80 0.25144 78 81 0.65310 3 Singlet-A 5.5389 223.84 0.2502 0.000 77 79 0.23650 78 80 0.60597 78 81 -0.25089 4 Singlet-A 5.6971 217.63 0.0005 0.000 78 82 -0.44205 78 83 0.50035 78 84 0.18147 5 Singlet-A 5.9302 209.07 0.0040 0.000 78 82 0.43532 78 83 0.47902 78 84 -0.26158 6 Singlet-A 6.1854 200.45 0.0387 0.000 74 81 0.11950 75 81 -0.11066 76 79 0.61656 77 79 0.25646 7 Singlet-A 6.2535 198.26 0.0119 0.000 74 79 0.10246 74 80 0.12653 74 81 0.44649 75 81 -0.31145 76 79 -0.21336 76 81 0.17974 77 81 0.23834 8 Singlet-A 6.2768 197.53 0.0160 0.000 78 82 0.31185 78 84 0.60072 9 Singlet-A 6.3473 195.33 0.0684 0.000 74 81 -0.21831 75 81 0.10138 76 79 -0.10815 77 79 0.20856 77 80 0.22601 77 81 0.53553 10 Singlet-A 6.4274 192.90 0.0134 0.000 77 80 -0.12567 77 81 0.12019 78 85 0.55636 78 86 -0.12078 78 87 -0.30456 78 88 -0.13857 78 89 0.10837 PT33936.300S Wed Sep 1 14:42:01 2021 GINC-BELVIS23 PAULAPLA 01-Sep-2021 0 Electronic spectrum triadimenol_RR CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5315353 RMSD=6.052e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.376539711 -1.0305710058 0.7277743279 0 3.6537954517 0.7103681947 -0.1139038376 0 0.3244856089 -0.4938278735 -0.7403698417 0 1.1326242665 1.687389041 -0.4535423371 0 1.0937880093 2.7173819687 0.4354756401 0 1.0416452256 3.4937064776 -1.6884885689 0 3.0232816612 -1.5274292303 0.5438109311 0 2.65643101 -0.2922977561 -0.3237428856 0 1.2508599766 0.2921616471 -0.0200362909 0 4.325313242 -2.1246892826 -0.0225086286 0 3.2456868081 -1.1264257421 2.0139645328 0 1.9227192359 -2.6013671808 0.4746407173 0 1.106221885 2.1691962847 -1.7093652217 0 -0.9937702291 -0.5514857442 -0.3374285315 0 1.0394955586 3.7744319575 -0.3542684589 0 -1.5702181155 0.2973658528 0.6069403791 0 -1.7573244182 -1.5420412676 -0.9588090162 0 -2.9185148737 0.1442527071 0.9344189257 0 -3.1003335121 -1.6922374411 -0.6367590179 0 -3.6675884968 -0.8445067966 0.3117927324 0 2.6476176601 -0.5906258764 -1.3779975894 0 1.0463945533 0.2904877044 1.0498537991 0 4.1901885952 -2.4395528763 -1.06212092 0 5.1459420124 -1.4051495096 0.0138181691 0 4.6181212236 -3.0020660465 0.5611854034 0 4.0512832096 -0.3965355867 2.1149454772 0 3.5191328424 -2.0125558538 2.5937971818 0 2.3429092949 -0.7054001783 2.4653514386 0 0.9973531286 -2.2766022387 0.9551804496 0 2.2688389071 -3.4992752708 0.9945056744 0 1.6920472629 -2.8742251804 -0.5583289096 0 3.6733477375 1.2968558516 -0.8792720989 0 1.1272772755 1.5364518409 -2.5820678124 0 0.9923823189 4.7768861455 0.0413009953 0 -1.0034960665 1.0797302113 1.0916519999 0 -1.2889678912 -2.1917990653 -1.6877962168 0 -3.3713091227 0.8004496092 1.6666248409 0 -3.6930524 -2.4618452459 -1.1143761744 Gaussian 16 1-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/CONF21/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 CONF21 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 1713.4428260446 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 -0.0443715007 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.235055 0.000000 5.911449 3.595393 0.000000 7.152065 2.725111 2.343729 0.000000 7.483163 3.299024 3.505183 1.361156 0.000000 8.215869 4.129118 4.160971 2.190012 2.261995 0.000000 8.416514 2.416169 3.162428 3.860616 4.664022 5.841391 0.000000 8.135069 1.429723 2.377428 2.501598 3.475117 4.336345 1.553312 0.000000 6.799358 2.440862 1.412384 1.465799 2.472621 3.616268 2.601983 1.552244 0.000000 9.792138 2.914934 4.379687 4.991091 5.839363 6.717465 1.540365 2.496712 3.910682 0.000000 8.718157 2.840456 4.064475 4.297811 4.679439 6.317561 1.540006 2.551052 3.182591 2.511841 0.000000 7.470653 3.782935 2.910726 4.458610 5.383099 6.527277 1.539274 2.550990 3.011413 2.499367 2.509026 0.000000 7.629178 3.341228 2.939687 1.345335 2.213821 1.326248 4.734655 3.222119 2.529429 5.625432 5.413097 5.309880 0.000000 4.535730 4.821007 1.379668 3.089918 3.954842 4.725660 4.226790 3.659417 2.418852 5.555789 4.881865 3.656143 3.700579 0.000000 8.088534 4.034951 4.344923 2.091477 1.320605 1.363435 5.731639 4.376494 3.504653 6.760643 5.873177 6.489837 2.101790 4.779960 0.000000 4.033125 5.289660 2.455837 3.219029 3.603166 4.723073 4.943086 4.367887 2.889915 6.404674 5.215347 4.541010 4.004042 1.394516 4.452473 0.000000 4.025529 5.921776 2.341025 4.363063 5.311832 5.807359 5.011215 4.631026 3.646199 6.181797 5.834401 4.088969 4.747264 1.396542 6.037595 2.422808 0.000000 2.732178 6.679426 3.705282 4.551861 4.792548 5.812173 6.184823 5.731803 4.279784 7.650938 6.385720 5.584566 5.223839 2.409624 5.523112 1.395919 2.788595 0.000000 2.735118 7.187778 3.629918 5.419721 6.179408 6.719832 6.238555 5.932803 4.821936 7.463548 6.900612 5.224250 5.810014 2.414233 6.863123 2.801172 1.389226 2.423707 0.000000 1.768665 7.496767 4.143269 5.480719 5.947525 6.708062 6.729633 6.379817 5.058978 8.101673 7.125324 5.862134 5.996395 2.767066 6.628339 2.406231 2.397935 1.387955 1.392902 0.000000 8.307522 2.074346 2.410992 2.887763 4.079949 4.399696 2.170731 1.095687 2.138762 2.646765 3.485710 2.828573 3.178415 3.787350 4.763172 4.745382 4.525972 6.071997 5.899316 6.542299 0.000000 6.565289 2.886030 2.083556 2.054013 2.503901 4.214161 2.732944 2.195136 1.089254 4.211217 2.788196 3.075978 3.338625 2.606865 3.756258 2.653843 3.905602 3.969284 4.896041 4.904547 3.038871 0.000000 9.834188 3.332992 4.339704 5.172110 6.198747 6.746053 2.184641 2.740131 4.145824 1.094619 3.475441 2.743946 5.583041 5.564477 7.002966 6.592327 6.015739 7.822780 7.341058 8.134892 2.428546 4.668726 0.000000 10.553325 2.591955 4.964448 5.088118 5.795948 6.613765 2.191240 2.747736 4.248962 1.092011 2.772948 3.468784 5.662565 6.208718 6.620155 6.953931 6.972792 8.263390 8.276879 8.836370 2.973588 4.555749 1.772315 0.000000 10.188611 3.894591 5.140098 5.930375 6.719287 7.749018 2.172181 3.460371 4.746388 1.093721 2.740834 2.726397 6.650623 6.189198 7.717872 7.013123 6.714787 8.175543 7.919928 8.565643 3.668564 4.882309 1.770500 1.768714 0.000000 9.550397 2.520119 4.695882 4.411172 4.611277 6.217557 2.191842 2.811348 3.588150 2.762303 1.091752 3.476013 5.466417 5.611659 5.706562 5.861472 6.670837 7.089724 7.771508 7.939334 3.769430 3.261254 3.779810 2.574940 3.086141 0.000000 9.142173 3.842407 4.860964 5.354558 5.736982 7.402354 2.164176 3.495080 4.157994 2.739992 1.093712 2.717731 6.467333 5.576119 6.951900 5.931680 6.378354 6.989182 7.372681 7.630259 4.307735 3.715132 3.741441 3.109942 2.513646 1.767485 0.000000 7.919268 3.221084 3.794133 3.963606 4.170868 6.048154 2.197944 2.836899 2.892206 3.483354 1.093627 2.781039 5.217371 4.360355 5.451425 4.446549 5.407103 5.545110 6.342384 6.386176 3.857117 2.162493 4.343131 3.789018 3.751948 1.771080 1.763138 0.000000 6.498524 4.137828 2.550672 4.209041 5.021879 6.347236 2.198834 2.885420 2.759323 3.471926 2.738418 1.092105 5.184282 2.934525 6.191240 3.652260 3.433829 4.603802 4.434725 4.922045 3.318073 2.569303 3.780246 4.342394 3.713690 3.769111 3.018966 2.561213 0.000000 8.038499 4.568126 3.977816 5.503573 6.351385 7.589879 2.158816 3.488941 4.054697 2.674489 2.761149 1.093754 6.387031 4.594359 7.499153 5.413229 4.884280 6.339365 5.895288 6.538736 3.772597 3.982429 3.007376 3.691183 2.440105 3.749598 2.516208 3.158261 1.764413 0.000000 7.417415 4.110387 2.751301 4.596984 5.710660 6.500064 2.191063 2.766119 3.241976 2.789802 3.476391 1.093018 5.206167 3.557742 6.683719 4.696724 3.719310 5.709360 4.936614 5.796772 2.607642 3.608120 2.585238 3.796699 3.135533 4.341813 3.743877 3.777574 1.769312 1.770500 0.000000 9.481560 0.964437 3.800095 2.605578 3.224994 3.522335 3.228674 1.966759 2.759736 3.586931 3.798158 4.482625 2.835519 5.048955 3.653928 5.541010 6.128447 6.933298 7.407850 7.739084 2.205320 3.411039 3.776415 3.204212 4.631225 3.460599 4.799812 4.118932 4.826569 5.337280 4.628874 0.000000 7.735910 3.627333 2.856285 2.133877 3.240569 2.153291 4.770044 3.283697 2.850883 5.493881 5.718574 5.205549 1.078155 3.727832 3.159011 4.356787 4.520289 5.538261 5.664040 6.085567 2.878486 3.840550 5.244071 5.616165 6.531782 5.860732 6.716101 5.655095 5.202729 6.281209 4.885546 3.072360 0.000000 8.646443 4.862487 5.370058 3.132017 2.099337 2.154333 6.642399 5.347798 4.492586 7.664479 6.619507 7.449291 3.142903 5.699104 1.078707 5.191625 6.963473 6.128137 7.685028 7.306747 5.793479 4.598681 7.969975 7.447844 8.598160 6.357764 7.680900 6.144543 7.112447 8.428095 7.706399 4.488390 4.171412 0.000000 4.869219 4.824952 2.756070 2.705529 2.740633 4.211777 4.828286 4.157027 2.634053 6.317109 4.875791 4.742775 3.671995 2.168693 3.677760 1.080839 3.412672 2.137086 3.881744 3.377611 4.713798 2.196976 6.633133 6.719519 6.967427 5.364446 5.680919 4.033878 3.909858 5.628935 5.061833 5.079818 4.271417 4.330789 0.000000 4.887911 5.943957 2.526649 4.736622 5.855414 6.144651 4.900710 4.586384 3.924565 5.856436 5.949886 3.893432 4.975508 2.145055 6.541861 3.397184 1.083035 3.871508 2.152972 3.386944 4.261037 4.371544 5.520327 6.702416 6.372453 6.797212 6.440652 5.713891 3.495680 4.643514 3.260039 6.119559 4.531867 7.533718 4.302294 0.000000 2.873156 7.247792 4.596485 5.056401 5.012729 6.163164 6.897139 6.441220 4.946476 8.405213 6.900589 6.404680 5.772266 3.390671 5.690675 2.149408 3.871061 1.082471 3.404775 2.151565 6.887111 4.489607 8.667175 8.952095 8.916957 7.531842 7.500056 5.963039 5.390697 7.123949 6.640123 7.507010 6.231402 6.123359 2.452576 4.953972 0.000000 2.876837 8.064742 4.489274 6.398437 7.220822 7.629912 6.980821 6.756329 5.764061 8.099385 7.727610 5.837922 6.695789 3.396946 7.865490 3.883633 2.148786 3.404294 1.082465 2.156476 6.616272 5.892502 7.883446 8.973141 8.495584 8.641109 8.122070 7.234112 5.130037 6.408416 5.429415 8.273268 6.432424 8.699892 4.964175 2.486234 4.298843 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4465407 0.1826262 0.1439134 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= 1.01D-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 -1319.53666409067 -1319.59345786791 -0.056793777238 -1319.59345679499 0.000001072924 -1319.59375948254 -0.000302687553 -1319.59379241456 -0.000032932024 -1319.59379584016 -0.000003425600 -1319.59379619023 -0.000000350068 -1319.59379622045 -0.000000030215 -1319.59379622457 -0.000000004125 -1319.59379622484 -0.000000000271 -1319.59379622489 -0.000000000045 -1319.59379622490 -0.000000000013 -1319.59379622 12 1.314505419858e+03 -6.521040127868e+03 2.173534130330e+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. PT30189.500S Wed Sep 1 15:13:48 2021 GINC-BELVIS23 PAULAPLA 01-Sep-2021 0 Single Point triadimenol_RR CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5937962 RMSD=4.835e-09 Dipole=0.7946849,-1.3300648,-0.5327656 Quadrupole=-7.4474289,1.0391462,6.4082827,-4.2340649,-2.9036975,6.3232006 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.376539711 -1.0305710058 0.7277743279 0 3.6537954517 0.7103681947 -0.1139038376 0 0.3244856089 -0.4938278735 -0.7403698417 0 1.1326242665 1.687389041 -0.4535423371 0 1.0937880093 2.7173819687 0.4354756401 0 1.0416452256 3.4937064776 -1.6884885689 0 3.0232816612 -1.5274292303 0.5438109311 0 2.65643101 -0.2922977561 -0.3237428856 0 1.2508599766 0.2921616471 -0.0200362909 0 4.325313242 -2.1246892826 -0.0225086286 0 3.2456868081 -1.1264257421 2.0139645328 0 1.9227192359 -2.6013671808 0.4746407173 0 1.106221885 2.1691962847 -1.7093652217 0 -0.9937702291 -0.5514857442 -0.3374285315 0 1.0394955586 3.7744319575 -0.3542684589 0 -1.5702181155 0.2973658528 0.6069403791 0 -1.7573244182 -1.5420412676 -0.9588090162 0 -2.9185148737 0.1442527071 0.9344189257 0 -3.1003335121 -1.6922374411 -0.6367590179 0 -3.6675884968 -0.8445067966 0.3117927324 0 2.6476176601 -0.5906258764 -1.3779975894 0 1.0463945533 0.2904877044 1.0498537991 0 4.1901885952 -2.4395528763 -1.06212092 0 5.1459420124 -1.4051495096 0.0138181691 0 4.6181212236 -3.0020660465 0.5611854034 0 4.0512832096 -0.3965355867 2.1149454772 0 3.5191328424 -2.0125558538 2.5937971818 0 2.3429092949 -0.7054001783 2.4653514386 0 0.9973531286 -2.2766022387 0.9551804496 0 2.2688389071 -3.4992752708 0.9945056744 0 1.6920472629 -2.8742251804 -0.5583289096 0 3.6733477375 1.2968558516 -0.8792720989 0 1.1272772755 1.5364518409 -2.5820678124 0 0.9923823189 4.7768861455 0.0413009953 0 -1.0034960665 1.0797302113 1.0916519999 0 -1.2889678912 -2.1917990653 -1.6877962168 0 -3.3713091227 0.8004496092 1.6666248409 0 -3.6930524 -2.4618452459 -1.1143761744