Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization imibenconazole_cis CONF38 water EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564740/Gau-27016.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564740/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF38/ #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 imibenconazole_cis CONF38 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 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7303 1.7327 1.7301 1.8187 1.752 1.3352 1.4342 1.3347 1.2626 1.3892 1.3068 1.3081 1.3474 1.5153 1.0911 1.0908 1.4975 1.0888 1.0902 1.3895 1.3932 1.3882 1.0828 1.3843 1.083 1.3968 1.3945 1.3838 1.0813 1.388 1.0813 1.0789 1.385 1.3821 1.0813 1.3829 1.0811 1.3856 1.0809 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 103.7281 121.1444 109.9411 128.8184 125.3333 102.1112 102.0638 112.9966 108.975 108.7458 110.0563 109.2427 106.6161 111.9055 106.7019 106.9969 111.147 111.8572 107.9645 121.8934 109.6963 128.4022 120.3572 120.9023 118.7397 121.0805 119.9452 118.9743 120.9569 120.0625 118.9806 122.319 119.8873 117.4955 119.0153 120.1531 120.8315 119.1404 120.2207 120.6389 110.347 122.9676 126.6632 119.6468 118.4366 121.9157 121.5033 118.9626 119.5337 119.5199 119.4132 121.0669 118.7978 120.1774 121.0229 119.3371 119.8511 120.811 119.2636 119.8049 120.931 115.5248 121.4942 122.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -108.9946 129.2283 13.8599 5.1568 -173.891 -176.8943 -0.1592 62.8404 -59.8355 -175.6857 -113.2195 124.1046 8.2544 0.8349 179.223 177.2481 -4.3638 -173.1232 5.7328 71.9538 -114.4768 -0.5672 -179.7808 -1.0805 -179.3945 1.049 -179.7503 -149.5171 31.5145 -27.4457 153.5859 89.2899 -89.6785 -110.8227 68.8566 8.3644 -171.9564 129.1264 -51.1944 179.7582 -0.2411 0.0721 -179.9272 -179.7158 0.3075 -0.0314 179.9919 -0.1581 179.9748 179.8412 -0.0259 0.0777 -179.9467 -179.9453 0.0302 -5.6474 174.7069 -179.3627 0.9915 -175.5554 4.6461 -1.6806 178.5209 -179.7087 0.2057 0.1575 -179.9282 179.7481 -0.1664 -0.2274 179.8581 -179.5342 -0.0296 0.1157 179.6202 1.2518 -179.0871 -178.9508 0.7102 179.6362 -0.5886 0.136 179.9111 179.6939 -0.08 0.0362 -179.7377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2681.9006984722 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= 660 RedAO= T EigKep= 1.16D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.51D-07 NBFU= 657 Berny optimization. local minimum Step number 23 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00374 0.00683 0.01110 0.01595 0.01743 0.01843 0.02102 0.02125 0.02205 0.02233 0.02240 0.02244 0.02261 0.02266 0.02271 0.02274 0.02277 0.02290 0.02299 0.02303 0.02309 0.02313 0.02583 0.02626 0.02657 0.02706 0.04259 0.04966 0.05497 0.05674 0.06669 0.06883 0.07868 0.10194 0.11454 0.12187 0.13481 0.14116 0.15841 0.15919 0.15962 0.15994 0.15997 0.16004 0.16009 0.16033 0.16072 0.19571 0.21557 0.22371 0.22406 0.22633 0.23048 0.23534 0.23726 0.24014 0.24272 0.24566 0.24830 0.24905 0.24997 0.25044 0.25168 0.25472 0.27186 0.28976 0.29747 0.30721 0.31621 0.32300 0.32509 0.33170 0.34666 0.34701 0.34816 0.34976 0.35666 0.35799 0.35837 0.35841 0.35858 0.35864 0.35921 0.36144 0.36220 0.37881 0.41135 0.42939 0.43301 0.43413 0.44279 0.45954 0.46750 0.47344 0.47554 0.47838 0.48212 0.48265 0.48517 0.49073 0.51458 0.53292 0.55781 0.60770 0.62718 0.71294 0.93865 -5.32327462e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32972 3.34288 3.33412 3.49364 3.34285 2.57181 2.74653 2.54148 2.40103 2.64900 2.49628 2.50436 2.57618 2.88886 2.06047 2.06134 2.84449 2.06258 2.05703 2.64522 2.64123 2.63002 2.04966 2.63454 2.04483 2.65023 2.65087 2.63057 2.04584 2.62594 2.04574 2.03754 2.62923 2.62218 2.04615 2.62335 2.04360 2.62975 2.04488 2.03836 1.78291 2.11864 1.91596 2.24712 2.16137 1.78797 1.79363 1.95624 1.90090 1.87845 1.93433 1.90727 1.88447 1.97087 1.79986 1.88622 1.94398 1.95700 1.89805 2.10575 1.96193 2.21550 2.10118 2.10915 2.07284 2.11352 2.09095 2.07870 2.11186 2.08971 2.08157 2.14977 2.07520 2.05453 2.07186 2.10620 2.10513 2.07342 2.10422 2.10553 1.92240 2.14233 2.21844 2.09393 2.06298 2.12628 2.11919 2.06717 2.09663 2.07970 2.08069 2.12279 2.06799 2.10091 2.11427 2.07650 2.10012 2.10655 2.07584 2.08648 2.12086 2.00465 2.12512 2.15340 -1.25641 2.92654 0.91868 -0.12024 3.01989 -3.09528 -0.00708 1.05327 -1.09351 -3.13231 -2.02388 2.11252 0.07372 0.01606 -3.12966 3.09920 -0.04652 3.10823 -0.03167 1.37780 -1.85808 -0.00403 -3.13891 -0.01710 3.12884 0.01332 -3.13511 -2.28223 0.85778 -0.15445 2.98557 1.92021 -1.22296 -1.21605 1.92052 0.79960 -2.34702 2.93119 -0.21543 3.12724 -0.00937 -0.00943 3.13714 -3.12859 0.00233 0.00806 3.13898 0.00089 -3.14107 3.13754 -0.00442 0.00179 3.13665 -3.12918 0.00568 -0.05396 3.09032 -3.10231 0.04197 -3.10023 0.06227 -0.04777 3.11473 -3.13403 0.00939 0.00794 -3.13183 3.13271 -0.01071 -0.00215 3.13762 3.13487 -0.01272 -0.00937 3.12623 0.02101 -3.11527 3.14134 0.00506 3.12673 -0.01924 -0.00882 3.12839 -3.13244 0.01356 0.00382 -3.13337 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 0.00005 0.00005 -0.00022 -0.00021 0.00009 0.00014 -0.00002 0.00000 -0.00001 -0.00007 -0.00006 -0.00006 -0.00011 -0.00005 -0.00006 -0.00000 0.00001 0.00000 0.00003 0.00003 -0.00013 -0.00002 0.00003 -0.00003 0.00006 -0.00004 0.00008 0.00009 0.00006 0.00006 0.00006 0.00007 -0.00005 -0.00011 -0.00007 -0.00013 -0.00004 -0.00010 -0.00006 -0.00004 0.00000 0.00002 0.00006 0.00004 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00004 -0.00003 -0.00000 0.00002 -0.00000 0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00004 0.00002 0.00003 0.00000 0.00002 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00003 0.00002 -0.00003 -0.00002 -0.00001 0.00000 3.32972 3.34288 3.33412 3.49366 3.34286 2.57180 2.74655 2.54148 2.40102 2.64899 2.49628 2.50436 2.57618 2.88887 2.06047 2.06134 2.84448 2.06258 2.05703 2.64523 2.64122 2.63002 2.04966 2.63454 2.04483 2.65023 2.65087 2.63057 2.04584 2.62594 2.04574 2.03754 2.62923 2.62217 2.04615 2.62335 2.04360 2.62975 2.04488 2.03836 1.78289 2.11862 1.91597 2.24712 2.16137 1.78796 1.79363 1.95622 1.90089 1.87847 1.93433 1.90728 1.88447 1.97084 1.79984 1.88622 1.94400 1.95701 1.89806 2.10576 1.96193 2.21549 2.10118 2.10915 2.07284 2.11352 2.09095 2.07870 2.11186 2.08972 2.08156 2.14977 2.07521 2.05453 2.07186 2.10620 2.10512 2.07342 2.10422 2.10553 1.92240 2.14235 2.21843 2.09392 2.06298 2.12628 2.11919 2.06717 2.09664 2.07969 2.08070 2.12279 2.06799 2.10091 2.11427 2.07650 2.10012 2.10655 2.07584 2.08648 2.12086 2.00466 2.12511 2.15340 -1.25636 2.92659 0.91873 -0.12046 3.01967 -3.09519 -0.00695 1.05325 -1.09351 -3.13232 -2.02395 2.11247 0.07366 0.01595 -3.12971 3.09914 -0.04652 3.10824 -0.03166 1.37783 -1.85805 -0.00416 -3.13893 -0.01707 3.12881 0.01338 -3.13515 -2.28215 0.85787 -0.15439 2.98563 1.92027 -1.22289 -1.21610 1.92041 0.79953 -2.34715 2.93115 -0.21553 3.12719 -0.00941 -0.00942 3.13716 -3.12852 0.00237 0.00806 3.13895 0.00088 -3.14107 3.13752 -0.00443 0.00178 3.13663 -3.12915 0.00569 -0.05400 3.09030 -3.10236 0.04194 -3.10024 0.06229 -0.04777 3.11475 -3.13400 0.00940 0.00795 -3.13184 3.13269 -0.01072 -0.00215 3.13763 3.13491 -0.01270 -0.00934 3.12624 0.02103 -3.11527 3.14134 0.00504 3.12673 -0.01925 -0.00879 3.12841 -3.13247 0.01354 0.00381 -3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001471 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.840039e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.762 1.769 1.7643 1.8488 1.769 1.3609 1.4534 1.3449 1.2706 1.4018 1.321 1.3253 1.3633 1.5287 1.0904 1.0908 1.5052 1.0915 1.0885 1.3998 1.3977 1.3917 1.0846 1.3941 1.0821 1.4024 1.4028 1.392 1.0826 1.3896 1.0826 1.0782 1.3913 1.3876 1.0828 1.3882 1.0814 1.3916 1.0821 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.1529 121.389 109.7764 128.7505 123.8376 102.4431 102.7674 112.0841 108.9137 107.6275 110.8292 109.2785 107.9721 112.9225 103.1243 108.0722 111.3818 112.1277 108.7504 120.6508 112.4101 126.939 120.3887 120.8454 118.7653 121.0959 119.8025 119.101 121.0004 119.7317 119.2651 123.173 118.9004 117.7157 118.7089 120.6763 120.6148 118.798 120.563 120.6379 110.1457 122.7465 127.1074 119.9731 118.1998 121.8269 121.4206 118.4403 120.1282 119.1579 119.215 121.6271 118.4871 120.3733 121.1386 118.9749 120.328 120.6964 118.9367 119.5468 121.5161 114.8579 121.7602 123.3807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -71.9868 167.6784 52.6367 -6.8892 173.0267 -177.3465 -0.4059 60.3479 -62.6536 -179.4683 -115.9598 121.0387 4.224 0.92 -179.3161 177.5709 -2.6652 178.0884 -1.8144 78.9421 -106.4601 -0.231 -179.8464 -0.9798 179.2693 0.7631 -179.6285 -130.7621 49.1474 -8.8492 171.0603 110.02 -70.0705 -69.6746 110.0375 45.8136 -134.4744 167.9446 -12.3434 179.1779 -0.537 -0.5401 179.7451 -179.2548 0.1335 0.4618 179.8501 0.0511 -179.9702 179.7679 -0.2535 0.1023 179.7167 -179.2888 0.3256 -3.0917 177.0624 -177.7495 2.4046 -177.6303 3.5679 -2.7373 178.4609 -179.5667 0.5377 0.4547 -179.4409 179.4909 -0.6136 -0.1233 179.7722 179.6147 -0.7286 -0.5368 179.1199 1.2039 -178.4917 179.9858 0.2902 179.1484 -1.1026 -0.5055 179.2434 -179.4758 0.7768 0.2187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499726058 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.529420 0.000000 5.362451 12.500020 0.000000 4.465854 6.890737 8.463796 0.000000 3.860808 9.398685 5.939108 3.914673 0.000000 3.016399 7.702425 5.905798 2.645952 2.945117 0.000000 4.948208 8.817772 6.120210 4.345959 1.335247 3.332455 0.000000 4.843422 10.923574 4.805922 6.030889 2.169449 4.490627 2.245139 0.000000 3.454807 8.864952 6.822057 2.674863 1.434171 2.503444 2.412585 3.566331 0.000000 4.923948 6.006990 8.692981 1.818656 5.238614 2.936689 5.537246 7.176593 4.174652 0.000000 3.258556 7.758338 6.767344 1.751960 2.459864 1.262630 3.029360 4.439471 1.515280 2.808762 0.000000 6.249387 4.509505 9.424308 2.753580 5.988198 3.805622 5.969153 7.850002 5.091618 1.497519 3.763998 0.000000 7.422909 3.985107 10.778524 3.742680 7.264469 5.160613 7.247239 9.184320 6.280161 2.505328 5.029162 1.389538 0.000000 6.561187 3.984349 8.948827 3.343933 5.736242 3.727487 5.425855 7.381227 5.141600 2.515241 3.870654 1.393172 2.394451 0.000000 2.708578 8.738332 4.519818 3.974185 2.863219 1.389167 3.255311 3.746360 3.010014 4.272776 2.356441 5.093240 6.461222 4.841316 0.000000 8.655493 2.698140 11.607879 4.896190 8.166529 6.176854 7.954254 9.996237 7.306564 3.788514 6.097043 2.418594 1.388215 2.776266 7.416656 0.000000 7.918934 2.700140 9.915050 4.591983 6.827686 5.027489 6.321733 8.352587 6.342591 3.791118 5.171015 2.416851 2.773540 1.384269 6.042330 2.413258 0.000000 3.792245 10.628199 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3.413059 2.155558 3.874006 6.985618 1.082610 3.407728 8.069109 8.367633 6.709151 2.155172 9.335142 7.861998 9.092324 6.823287 6.829463 7.916247 4.828655 5.542626 2.471654 4.956053 0.000000 7.265297 2.870792 7.451291 5.809529 6.443445 4.617589 5.880797 7.071479 6.607040 4.680424 5.433449 3.411320 3.872085 2.156479 4.844714 3.408230 1.082559 7.107346 6.071455 4.160122 2.153162 6.662429 4.961519 6.170845 6.300368 7.201522 7.332194 5.429960 4.722645 4.956695 2.473610 4.299984 0.000000 3.781021 9.310859 4.871187 5.513810 2.130745 4.123942 3.238916 2.154763 2.847279 6.712781 3.919864 6.981400 7.681836 6.925815 3.443774 8.265507 7.563719 1.078220 3.177497 3.883892 8.192414 3.371916 4.041379 3.785131 3.158842 3.578410 2.507482 7.634796 6.633933 7.998528 6.648454 8.970691 7.792715 0.000000 4.886202 5.174257 4.879299 4.701106 3.539091 2.611317 3.260190 3.916288 4.077012 4.611611 3.422113 3.981576 4.736036 3.195613 2.141710 4.843238 3.337368 3.905031 3.379302 1.082776 4.200997 3.872411 2.146183 3.380308 3.475576 4.915305 4.666275 5.682105 4.558791 5.572044 3.036382 5.727206 3.310002 4.554042 0.000000 2.839298 10.057367 2.868580 6.948239 5.045215 4.614319 5.999795 5.031466 5.230184 7.369247 5.292060 7.693618 8.840144 7.137654 3.418148 9.420422 7.831546 4.380025 2.151009 3.871089 8.943778 1.081427 3.408094 2.156215 5.926548 6.270052 4.673176 8.342017 6.753131 9.432897 6.358204 10.374931 7.683919 3.761004 4.953798 0.000000 5.623401 6.750963 2.878241 6.966435 4.779782 4.562032 4.675903 4.011314 5.672961 6.975407 5.425508 6.413516 7.173111 5.455813 3.412420 7.110017 5.355576 4.393225 3.861712 2.147735 6.243982 3.405265 1.082106 2.155218 4.176066 6.625568 5.952871 8.060278 6.741257 8.033745 5.080874 7.925630 4.903717 4.788457 2.477495 4.302188 0.000000 6.932585 6.626902 6.269016 6.125706 3.131463 5.158795 2.099638 2.154086 4.475836 6.935676 5.008210 6.356588 6.410280 6.198973 4.808871 6.311122 6.095467 3.141780 5.650764 4.143810 6.141616 5.884681 4.430697 5.313077 1.078655 4.797408 5.193715 7.844169 7.315301 6.843137 6.479614 6.679051 6.309370 4.171590 3.827181 6.755280 4.360766 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186394 0.1116609 0.0959338 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= 662 662 662 662 662 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2636.1578862185 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 -0.0464049249 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 685 A 660 A 660 1069 685 105 105 2664.2882995458 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 -0.0511202888 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 685 A 660 A 660 1069 685 105 105 2679.8963258460 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 -0.0501671813 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 685 A 660 A 660 1069 685 105 105 2659.9237476237 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 -0.0491348649 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 685 A 660 A 660 1069 685 105 105 2680.1624839050 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 -0.0500328299 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 685 A 660 A 660 1069 685 105 105 2680.2283031287 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 -0.0505550915 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 685 A 660 A 660 1069 685 105 105 2673.5039690262 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 -0.0498376586 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 685 A 660 A 660 1069 685 105 105 2682.6538294677 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 -0.0499424415 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 685 A 660 A 660 1069 685 105 105 2687.5998745627 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 -0.0501475417 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 685 A 660 A 660 1069 685 105 105 2711.1448388045 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 -0.0509298971 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 685 A 660 A 660 1069 685 105 105 2737.6638509103 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 -0.0515013894 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 685 A 660 A 660 1069 685 105 105 2730.3810707030 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 -0.0514420456 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 685 A 660 A 660 1069 685 105 105 2754.8715722970 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 -0.0519692472 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 685 A 660 A 660 1069 685 105 105 2735.6683993261 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 -0.0514597077 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 685 A 660 A 660 1069 685 105 105 2752.2174619902 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 -0.0519975047 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 685 A 660 A 660 1069 685 105 105 2747.9925694010 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 -0.0518647001 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 685 A 660 A 660 1069 685 105 105 2745.5637694272 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 -0.0518095352 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 685 A 660 A 660 1069 685 105 105 2744.7792703661 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 -0.0517756170 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 685 A 660 A 660 1069 685 105 105 2746.0881992428 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 -0.0518319810 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 685 A 660 A 660 1069 685 105 105 2746.4007191227 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 -0.0518445261 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 685 A 660 A 660 1069 685 105 105 2746.4947312715 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 -0.0518535993 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 685 A 660 A 660 1069 685 105 105 2746.4615790256 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 -0.0518522554 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= 660 RedAO= T EigKep= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-07 NBFU= 657 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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19913962317 -2653.41746047775 -0.218320854578 -2653.73908439858 -0.321623920835 -2653.77076900877 -0.031684610188 -2653.79135292016 -0.020583911392 -2653.79183224121 -0.000479321053 -2653.79192993799 -0.000097696777 -2653.79193803084 -0.000008092848 -2653.79193882998 -0.000000799140 -2653.79193900311 -0.000000173137 -2653.79193901217 -0.000000009058 -2653.79193901377 -0.000000001596 -2653.79193901372 0.000000000046 -2653.79193901382 -0.000000000102 -2653.79193901402 -0.000000000196 -2653.79193901 15 2.647020994081e+03 -1.162526619800e+04 3.642597360801e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -4.97131603e-01 -1.80167760e+00 -5.87902912e-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 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002652105 -0.003755830 0.014198397 0.009514401 0.000960318 -0.012225063 -0.013406290 0.007047551 -0.001832951 0.004517691 -0.010120686 0.003463837 0.002209581 -0.002916518 0.011116419 0.004531089 0.007796514 -0.002394950 0.012656603 -0.001940159 -0.013169922 -0.014423372 0.002735243 -0.004576768 0.003377072 -0.005247123 0.006430241 0.002951604 0.006196652 0.003333664 0.000114388 -0.005228467 0.001165388 -0.000982448 0.001083065 0.002062727 0.002633450 -0.000833058 0.004066149 -0.005020577 0.001249937 -0.001605096 -0.000678349 0.001302872 -0.001617357 0.004928615 -0.000582321 0.001753460 -0.002648282 0.000826718 -0.004312536 -0.005054237 -0.001598140 0.016770891 -0.002669653 0.003042720 -0.004132018 0.002158614 0.001416142 -0.004707615 -0.004904422 -0.000423216 0.006019042 -0.003244308 0.000768765 0.004211538 0.000080271 0.001441887 -0.005388666 0.006668648 -0.003435124 0.001198846 -0.005966742 0.001017515 -0.018022671 0.000256255 -0.000249497 -0.001018654 -0.000910134 0.000783693 0.000545813 0.000672054 -0.000940462 0.000641387 -0.001103449 -0.000341811 -0.000685572 0.000129311 -0.000206151 0.001262073 -0.001004067 -0.000257122 0.000417149 0.001199424 -0.000075352 -0.000516080 0.000028873 0.000215117 -0.001273750 0.000862344 0.000390934 0.000128958 0.000938622 -0.000845550 -0.000351677 -0.000255636 0.000083525 0.000318646 -0.000835406 0.000461849 -0.000748153 0.000026357 0.000175572 -0.000525126 0.018022671 0.004994352 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79913952865 -2653.79914224220 -0.000002713550 -2653.79914225184 -0.000000009639 -2653.79914226607 -0.000000014230 -2653.79914226700 -0.000000000929 -2653.79914226745 -0.000000000446 -2653.79914226741 0.000000000034 -2653.79914226727 0.000000000141 -2653.79914227 8 2.646224531529e+03 -1.175390844999e+04 3.707468946045e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT282112.200S Thu Jul 22 16:34:15 2021 -3.07153654e-01 -2.20682322e+00 -5.66174047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7991423 6.836E-9 4.32E-6 -3.8279506,2.4440446,1.383906,-0.5407744,0.2154876,-5.8429583 C01 [X(C17H13Cl3N4S1)] 0.7899662 -0.5960252 2.0750114 -0.000001891 -0.000001889 -0.000003157 0.000002848 -0.000001252 0.000005037 0.000001651 -0.000001720 -0.000004545 0.000001220 -0.000003814 0.000006295 0.000001618 0.000010208 -0.000016760 -0.000007511 -0.000007754 0.000001754 -0.000000342 -0.000019489 0.000003336 0.000003900 0.000000218 -0.000001778 0.000004857 0.000003963 0.000003495 -0.000000559 0.000007480 -0.000002781 -0.000005029 0.000013741 -0.000005350 0.000001188 0.000000804 0.000002852 0.000000296 0.000002044 0.000000463 0.000000848 -0.000001125 0.000002818 0.000003102 -0.000000832 0.000004043 0.000000730 0.000000982 0.000006186 0.000001715 -0.000000406 0.000002159 -0.000004231 -0.000012394 -0.000001101 0.000000435 0.000002113 -0.000003696 -0.000002660 0.000002457 -0.000003041 0.000001151 0.000000604 0.000003186 -0.000001701 0.000002556 -0.000004271 0.000001856 -0.000004207 -0.000001338 -0.000000608 -0.000002172 -0.000001548 0.000001746 0.000012856 0.000002490 -0.000001474 -0.000000173 -0.000000729 -0.000000950 0.000000293 0.000001455 -0.000002707 -0.000000378 0.000004137 -0.000002287 0.000001037 0.000001946 -0.000000297 0.000001447 0.000003494 -0.000001358 0.000000606 0.000000433 0.000002055 0.000000986 0.000004018 0.000000878 -0.000000652 0.000002034 -0.000002768 -0.000001056 -0.000003678 0.000000617 -0.000001095 -0.000000336 -0.000001986 -0.000000985 -0.000004481 0.000001949 -0.000001196 -0.000002441 0.000003697 -0.000001807 -0.000000601 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization imibenconazole_cis CONF38 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF38 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 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF38/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.762 1.769 1.7643 1.8488 1.769 1.3609 1.4534 1.3449 1.2706 1.4018 1.321 1.3253 1.3633 1.5287 1.0904 1.0908 1.5052 1.0915 1.0885 1.3998 1.3977 1.3917 1.0846 1.3941 1.0821 1.4024 1.4028 1.392 1.0826 1.3896 1.0826 1.0782 1.3913 1.3876 1.0828 1.3882 1.0814 1.3916 1.0821 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.1529 121.389 109.7764 128.7505 123.8376 102.4431 102.7674 112.0841 108.9137 107.6275 110.8292 109.2785 107.9721 112.9225 103.1243 108.0722 111.3818 112.1277 108.7504 120.6508 112.4101 126.939 120.3887 120.8454 118.7653 121.0959 119.8025 119.101 121.0004 119.7317 119.2651 123.173 118.9004 117.7157 118.7089 120.6763 120.6148 118.798 120.563 120.6379 110.1457 122.7465 127.1074 119.9731 118.1998 121.8269 121.4206 118.4403 120.1282 119.1579 119.215 121.6271 118.4871 120.3733 121.1386 118.9749 120.328 120.6964 118.9367 119.5468 121.5161 114.8579 121.7602 123.3807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -71.9868 167.6784 52.6367 -6.8892 173.0267 -177.3465 -0.4059 60.3479 -62.6536 -179.4683 -115.9598 121.0387 4.224 0.92 -179.3161 177.5709 -2.6652 178.0884 -1.8144 78.9421 -106.4601 -0.231 -179.8464 -0.9798 179.2693 0.7631 -179.6285 -130.7621 49.1474 -8.8492 171.0603 110.02 -70.0705 -69.6746 110.0375 45.8136 -134.4744 167.9446 -12.3434 179.1779 -0.537 -0.5401 179.7451 -179.2548 0.1335 0.4618 179.8501 0.0511 -179.9702 179.7679 -0.2535 0.1023 179.7167 -179.2888 0.3256 -3.0917 177.0624 -177.7495 2.4046 -177.6303 3.5679 -2.7373 178.4609 -179.5667 0.5377 0.4547 -179.4409 179.4909 -0.6136 -0.1233 179.7722 179.6147 -0.7286 -0.5368 179.1199 1.2039 -178.4917 179.9858 0.2902 179.1484 -1.1026 -0.5055 179.2434 -179.4758 0.7768 0.2187 -179.5288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00296 0.00346 0.00602 0.00707 0.00908 0.01289 0.01559 0.01682 0.01717 0.01738 0.01761 0.01877 0.02003 0.02200 0.02285 0.02295 0.02427 0.02467 0.02555 0.02624 0.02666 0.02687 0.02877 0.02891 0.02913 0.03095 0.03732 0.04190 0.04882 0.04990 0.05608 0.05850 0.07253 0.07283 0.08954 0.09041 0.09958 0.11144 0.11177 0.11183 0.11476 0.11567 0.11830 0.12016 0.12125 0.12544 0.12650 0.13425 0.14250 0.15067 0.15293 0.15468 0.16241 0.17171 0.17624 0.18035 0.18300 0.19153 0.19291 0.19430 0.19592 0.20386 0.20679 0.21343 0.22597 0.22944 0.24520 0.24950 0.24984 0.25232 0.25367 0.27743 0.29305 0.31709 0.32456 0.32686 0.33911 0.34064 0.34714 0.34859 0.35580 0.35861 0.36016 0.36156 0.36209 0.36247 0.36399 0.36798 0.37152 0.37244 0.37525 0.39950 0.41084 0.41769 0.41840 0.42339 0.44225 0.45421 0.46207 0.46267 0.46574 0.47214 0.48778 0.50371 0.50811 0.54918 0.60104 0.86710 Angle between quadratic step and forces= 62.19 degrees. 1 2 0.00033306 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.32972 3.34288 3.33412 3.49364 3.34285 2.57181 2.74653 2.54148 2.40103 2.64900 2.49628 2.50436 2.57618 2.88886 2.06047 2.06134 2.84449 2.06258 2.05703 2.64522 2.64123 2.63002 2.04966 2.63454 2.04483 2.65023 2.65087 2.63057 2.04584 2.62594 2.04574 2.03754 2.62923 2.62218 2.04615 2.62335 2.04360 2.62975 2.04488 2.03836 1.78291 2.11864 1.91596 2.24712 2.16137 1.78797 1.79363 1.95624 1.90090 1.87845 1.93433 1.90727 1.88447 1.97087 1.79986 1.88622 1.94398 1.95700 1.89805 2.10575 1.96193 2.21550 2.10118 2.10915 2.07284 2.11352 2.09095 2.07870 2.11186 2.08971 2.08157 2.14977 2.07520 2.05453 2.07186 2.10620 2.10513 2.07342 2.10422 2.10553 1.92240 2.14233 2.21844 2.09393 2.06298 2.12628 2.11919 2.06717 2.09663 2.07970 2.08069 2.12279 2.06799 2.10091 2.11427 2.07650 2.10012 2.10655 2.07584 2.08648 2.12086 2.00465 2.12512 2.15340 -1.25641 2.92654 0.91868 -0.12024 3.01989 -3.09528 -0.00708 1.05327 -1.09351 -3.13231 -2.02388 2.11252 0.07372 0.01606 -3.12966 3.09920 -0.04652 3.10823 -0.03167 1.37780 -1.85808 -0.00403 -3.13891 -0.01710 3.12884 0.01332 -3.13511 -2.28223 0.85778 -0.15445 2.98557 1.92021 -1.22296 -1.21605 1.92052 0.79960 -2.34702 2.93119 -0.21543 3.12724 -0.00937 -0.00943 3.13714 -3.12859 0.00233 0.00806 3.13898 0.00089 -3.14107 3.13754 -0.00442 0.00179 3.13665 -3.12918 0.00568 -0.05396 3.09032 -3.10231 0.04197 -3.10023 0.06227 -0.04777 3.11473 -3.13403 0.00939 0.00794 -3.13183 3.13271 -0.01071 -0.00215 3.13762 3.13487 -0.01272 -0.00937 3.12623 0.02101 -3.11527 3.14134 0.00506 3.12673 -0.01924 -0.00882 3.12839 -3.13244 0.01356 0.00382 -3.13337 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 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0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00004 -0.00024 -0.00022 0.00012 0.00013 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 -0.00006 -0.00010 -0.00005 -0.00004 -0.00006 0.00013 0.00013 -0.00011 -0.00002 0.00005 -0.00001 0.00004 -0.00005 0.00009 0.00010 0.00007 0.00008 0.00008 0.00009 -0.00010 -0.00015 -0.00013 -0.00019 -0.00009 -0.00015 -0.00006 -0.00005 0.00000 0.00001 0.00007 0.00004 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00008 -0.00004 -0.00008 -0.00004 0.00001 0.00003 0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00007 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00004 0.00003 -0.00001 0.00003 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00004 0.00004 -0.00024 -0.00022 0.00012 0.00013 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00012 -0.00006 -0.00010 -0.00005 -0.00004 -0.00006 0.00013 0.00013 -0.00011 -0.00002 0.00005 -0.00001 0.00004 -0.00005 0.00009 0.00010 0.00007 0.00008 0.00008 0.00009 -0.00010 -0.00015 -0.00013 -0.00019 -0.00009 -0.00015 -0.00006 -0.00005 0.00000 0.00001 0.00007 0.00004 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00008 -0.00004 -0.00008 -0.00004 0.00001 0.00003 0.00002 0.00004 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00007 0.00004 0.00003 0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00003 -0.00002 -0.00001 3.32972 3.34287 3.33411 3.49368 3.34288 2.57180 2.74655 2.54149 2.40101 2.64897 2.49628 2.50436 2.57617 2.88886 2.06046 2.06134 2.84447 2.06258 2.05703 2.64523 2.64122 2.63001 2.04966 2.63454 2.04482 2.65022 2.65087 2.63057 2.04584 2.62593 2.04574 2.03754 2.62923 2.62217 2.04615 2.62335 2.04360 2.62975 2.04488 2.03836 1.78289 2.11862 1.91597 2.24713 2.16140 1.78796 1.79363 1.95623 1.90089 1.87847 1.93434 1.90727 1.88447 1.97083 1.79983 1.88622 1.94400 1.95702 1.89806 2.10575 1.96194 2.21550 2.10118 2.10915 2.07284 2.11352 2.09095 2.07871 2.11186 2.08972 2.08156 2.14976 2.07521 2.05453 2.07186 2.10620 2.10512 2.07342 2.10422 2.10553 1.92239 2.14235 2.21843 2.09391 2.06299 2.12628 2.11918 2.06717 2.09664 2.07969 2.08070 2.12279 2.06798 2.10092 2.11427 2.07651 2.10012 2.10655 2.07584 2.08648 2.12086 2.00465 2.12511 2.15340 -1.25637 2.92658 0.91872 -0.12048 3.01966 -3.09516 -0.00695 1.05327 -1.09350 -3.13231 -2.02389 2.11252 0.07371 0.01594 -3.12972 3.09909 -0.04656 3.10819 -0.03172 1.37793 -1.85795 -0.00414 -3.13893 -0.01705 3.12883 0.01336 -3.13516 -2.28214 0.85789 -0.15438 2.98565 1.92029 -1.22287 -1.21615 1.92036 0.79946 -2.34721 2.93110 -0.21558 3.12719 -0.00942 -0.00943 3.13716 -3.12852 0.00237 0.00807 3.13896 0.00088 -3.14107 3.13752 -0.00444 0.00178 3.13663 -3.12916 0.00569 -0.05404 3.09028 -3.10240 0.04192 -3.10022 0.06231 -0.04776 3.11477 -3.13401 0.00940 0.00795 -3.13183 3.13269 -0.01071 -0.00215 3.13763 3.13494 -0.01268 -0.00933 3.12624 0.02103 -3.11527 3.14134 0.00504 3.12674 -0.01924 -0.00878 3.12842 -3.13248 0.01353 0.00380 -3.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001496 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.230459e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.762 1.769 1.7643 1.8488 1.769 1.3609 1.4534 1.3449 1.2706 1.4018 1.321 1.3253 1.3633 1.5287 1.0904 1.0908 1.5052 1.0915 1.0885 1.3998 1.3977 1.3917 1.0846 1.3941 1.0821 1.4024 1.4028 1.392 1.0826 1.3896 1.0826 1.0782 1.3913 1.3876 1.0828 1.3882 1.0814 1.3916 1.0821 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.1529 121.389 109.7764 128.7505 123.8376 102.4431 102.7674 112.0841 108.9137 107.6275 110.8292 109.2785 107.9721 112.9225 103.1243 108.0722 111.3818 112.1277 108.7504 120.6508 112.4101 126.939 120.3887 120.8454 118.7653 121.0959 119.8025 119.101 121.0004 119.7317 119.2651 123.173 118.9004 117.7157 118.7089 120.6763 120.6148 118.798 120.563 120.6379 110.1457 122.7465 127.1074 119.9731 118.1998 121.8269 121.4206 118.4403 120.1282 119.1579 119.215 121.6271 118.4871 120.3733 121.1386 118.9749 120.328 120.6964 118.9367 119.5468 121.5161 114.8579 121.7602 123.3807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -71.9868 167.6784 52.6367 -6.8892 173.0267 -177.3465 -0.4059 60.3479 -62.6536 -179.4683 -115.9598 121.0387 4.224 0.92 -179.3161 177.5709 -2.6652 178.0884 -1.8144 78.9421 -106.4601 -0.231 -179.8464 -0.9798 179.2693 0.7631 -179.6285 -130.7621 49.1474 -8.8492 171.0603 110.02 -70.0705 -69.6746 110.0375 45.8136 -134.4744 167.9446 -12.3434 179.1779 -0.537 -0.5401 179.7451 -179.2548 0.1335 0.4618 179.8501 0.0511 -179.9702 179.7679 -0.2535 0.1023 179.7167 -179.2888 0.3256 -3.0917 177.0624 -177.7495 2.4046 -177.6303 3.5679 -2.7373 178.4609 -179.5667 0.5377 0.4547 -179.4409 179.4909 -0.6136 -0.1233 179.7722 179.6147 -0.7286 -0.5368 179.1199 1.2039 -178.4917 179.9858 0.2902 179.1484 -1.1026 -0.5055 179.2434 -179.4758 0.7768 0.2187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.4615790256 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 -0.0518522554 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.551636 0.000000 5.421484 9.579203 0.000000 4.730368 6.971172 8.507034 0.000000 4.243217 7.608742 5.970577 3.863187 0.000000 3.070963 6.591736 5.957700 2.652401 3.018968 0.000000 5.390699 6.617453 6.416194 4.126418 1.360944 3.492595 0.000000 5.429443 8.104611 4.983735 5.969350 2.189228 4.605585 2.262182 0.000000 3.610836 7.924750 6.729749 2.743738 1.453400 2.507169 2.454587 3.605614 0.000000 5.301841 6.057526 8.733871 1.848755 5.118633 2.900311 5.185435 6.999610 4.224605 0.000000 3.421879 6.985938 6.780964 1.768960 2.473870 1.270572 3.036295 4.479006 1.528719 2.814975 0.000000 6.083870 4.552422 8.566850 2.802029 5.232890 3.212795 4.939449 6.818442 4.722157 1.505238 3.363247 0.000000 7.275005 4.023493 9.534806 3.396163 5.728792 4.323759 5.164862 7.242980 5.337328 2.521287 4.214698 1.399793 0.000000 5.966734 4.025173 7.695719 3.794003 5.392107 3.132966 5.075799 6.644964 5.132061 2.525196 3.755244 1.397677 2.407468 0.000000 2.746025 6.999929 4.557387 3.991687 2.956783 1.401788 3.533351 3.931061 2.970648 4.254586 2.358582 4.358692 5.435280 3.920178 0.000000 8.198510 2.732504 9.712025 4.647731 6.309532 5.147015 5.500409 7.484883 6.206443 3.807280 5.183957 2.430787 1.391749 2.791409 6.034268 0.000000 7.054826 2.731267 7.897898 4.950186 6.004706 4.189316 5.417692 6.904204 6.031398 3.811057 4.816525 2.429877 2.789533 1.394137 4.704329 2.428461 0.000000 4.289986 8.406041 5.088682 5.107096 1.344894 3.809929 2.213479 1.325251 2.523506 6.275983 3.555863 6.363182 6.935097 6.319630 3.245311 7.416870 6.841580 0.000000 1.762012 8.359220 4.012159 4.851091 3.540246 2.466424 4.446921 4.281388 3.470289 5.248236 3.208078 5.593690 6.736281 5.178713 1.402444 7.409176 6.016495 3.426624 0.000000 4.034235 6.233271 4.020354 4.868468 3.339790 2.415259 3.459210 3.643765 3.847167 4.938151 3.335440 4.604856 5.521139 3.870652 1.402779 5.795228 4.237812 3.448518 2.400954 0.000000 8.080163 1.768978 8.931933 5.278776 6.417945 5.068278 5.604101 7.307654 6.496329 4.288628 5.417729 2.783470 2.394993 2.396045 5.697598 1.392036 1.389587 7.355582 7.071839 5.207706 0.000000 2.712455 8.985645 2.722165 6.198359 4.292908 3.738049 5.123407 4.347711 4.564064 6.554979 4.504029 6.752326 7.864004 6.157224 2.441443 8.386839 6.798705 3.756075 1.391326 2.789680 7.888178 0.000000 4.541333 7.025822 2.733313 6.205778 4.117196 3.697615 4.274610 3.703650 4.850968 6.302453 4.589144 5.945965 6.835918 5.091156 2.433657 6.981943 5.269461 3.765673 2.779607 1.387596 6.249352 2.425574 0.000000 4.002374 8.378463 1.764340 6.754553 4.517573 4.193415 5.023758 4.050023 5.131806 6.985254 5.044088 6.881744 7.886433 6.102695 2.793207 8.181446 6.463971 3.890679 2.388599 2.394332 7.514392 1.388218 1.391604 0.000000 5.937058 6.984695 5.830580 5.406740 2.090902 4.370741 1.320974 1.363256 3.488991 6.357280 4.153925 5.985806 6.210486 5.894733 4.009522 6.340403 6.030063 2.100779 4.760432 3.589192 6.238286 5.085660 3.987342 4.716596 0.000000 4.510847 8.210995 7.765895 2.670543 2.080526 3.361095 2.764291 4.178372 1.090352 4.408626 2.170541 4.965376 5.353466 5.620241 4.016332 6.273888 6.507065 3.208584 4.547122 4.827989 6.778211 5.641328 5.863785 6.196299 3.897034 0.000000 2.912258 8.872639 6.532020 3.384930 2.064567 2.900694 3.325478 3.904403 1.090812 4.824360 2.151271 5.507981 6.259546 5.847984 3.124626 7.186073 6.829639 2.626681 3.157725 4.198132 7.420623 4.200654 5.029439 5.009651 4.140345 1.764286 0.000000 6.109089 6.540191 9.805724 2.350653 6.010296 3.945594 6.064694 7.967826 5.011947 1.091469 3.715918 2.157545 2.756623 3.323413 5.315393 4.104318 4.508888 7.215606 6.240809 6.029618 4.798736 7.571926 7.392924 8.055816 7.286552 5.018168 5.579041 0.000000 4.661825 6.550863 8.260570 2.418962 5.319042 2.646213 5.576913 7.133900 4.393957 1.088535 2.904657 2.164487 3.426116 2.649425 3.891663 4.589018 4.038483 6.333584 4.713529 4.702170 4.809580 6.005549 5.993042 6.534360 6.664546 4.776367 4.793957 1.772014 0.000000 7.645031 4.872916 10.309047 3.276423 5.983623 4.836495 5.464382 7.652490 5.447279 2.723863 4.461035 2.155236 1.084635 3.393072 6.056416 2.140497 3.874150 7.269597 7.295301 6.292379 3.376443 8.496755 7.638582 8.625345 6.606762 5.252540 6.367856 2.624165 3.769757 0.000000 5.246194 4.873421 7.050613 3.975729 5.390262 2.743667 5.306414 6.607525 5.077543 2.728981 3.651258 2.150464 3.390549 1.082075 3.371486 3.873460 2.142295 6.182088 4.482119 3.451168 3.375476 5.429160 4.603388 5.463558 6.061915 5.722339 5.621791 3.609955 2.407590 4.291120 0.000000 9.149998 2.871484 10.590125 5.351439 6.944484 6.098049 6.019936 8.054505 6.892075 4.675860 6.005560 3.413059 2.155558 3.874006 6.985618 1.082610 3.407728 8.069109 8.367633 6.709151 2.155172 9.335142 7.861998 9.092324 6.823287 6.829463 7.916247 4.828655 5.542626 2.471654 4.956053 0.000000 7.265297 2.870792 7.451291 5.809529 6.443445 4.617589 5.880797 7.071479 6.607040 4.680424 5.433449 3.411320 3.872085 2.156479 4.844714 3.408230 1.082559 7.107346 6.071455 4.160122 2.153162 6.662429 4.961519 6.170845 6.300368 7.201522 7.332194 5.429960 4.722645 4.956695 2.473610 4.299984 0.000000 3.781021 9.310859 4.871187 5.513810 2.130745 4.123942 3.238916 2.154763 2.847279 6.712781 3.919864 6.981400 7.681836 6.925815 3.443774 8.265507 7.563719 1.078220 3.177497 3.883892 8.192414 3.371916 4.041379 3.785131 3.158842 3.578410 2.507482 7.634796 6.633933 7.998528 6.648454 8.970691 7.792715 0.000000 4.886202 5.174257 4.879299 4.701106 3.539091 2.611317 3.260190 3.916288 4.077012 4.611611 3.422113 3.981576 4.736036 3.195613 2.141710 4.843238 3.337368 3.905031 3.379302 1.082776 4.200997 3.872411 2.146183 3.380308 3.475576 4.915305 4.666275 5.682105 4.558791 5.572044 3.036382 5.727206 3.310002 4.554042 0.000000 2.839298 10.057367 2.868580 6.948239 5.045215 4.614319 5.999795 5.031466 5.230184 7.369247 5.292060 7.693618 8.840144 7.137654 3.418148 9.420422 7.831546 4.380025 2.151009 3.871089 8.943778 1.081427 3.408094 2.156215 5.926548 6.270052 4.673176 8.342017 6.753131 9.432897 6.358204 10.374931 7.683919 3.761004 4.953798 0.000000 5.623401 6.750963 2.878241 6.966435 4.779782 4.562032 4.675903 4.011314 5.672961 6.975407 5.425508 6.413516 7.173111 5.455813 3.412420 7.110017 5.355576 4.393225 3.861712 2.147735 6.243982 3.405265 1.082106 2.155218 4.176066 6.625568 5.952871 8.060278 6.741257 8.033745 5.080874 7.925630 4.903717 4.788457 2.477495 4.302188 0.000000 6.932585 6.626902 6.269016 6.125706 3.131463 5.158795 2.099638 2.154086 4.475836 6.935676 5.008210 6.356588 6.410280 6.198973 4.808871 6.311122 6.095467 3.141780 5.650764 4.143810 6.141616 5.884681 4.430697 5.313077 1.078655 4.797408 5.193715 7.844169 7.315301 6.843137 6.479614 6.679051 6.309370 4.171590 3.827181 6.755280 4.360766 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186394 0.1116609 0.0959338 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= 660 RedAO= T EigKep= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-07 NBFU= 657 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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79914226716 -2653.79914226727 -0.000000000116 -2653.79914227 2 2.646224531899e+03 -1.175390845230e+04 3.707468947988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 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= 5.80D-14 1.00D-09 XBig12= 3.94D+02 5.32D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 6.85D+01 1.21D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.87D-01 5.72D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 3.67D-03 5.16D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.16D-05 2.77D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 2.58D-08 1.29D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 4.82D-11 4.58D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 6.49D-14 2.09D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.03D-16 1.40D-09. 1 vectors produced by pass 9 Test12= 5.80D-14 1.00D-09 XBig12= 9.12D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 406.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.253 25.259 477.019 -41.111 18.220 300.521 469.056 24.445 527.868 -50.018 18.688 329.008 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT130472.200S Thu Jul 22 18:50:17 2021 -3.07153460e-01 -2.20682302e+00 -5.66173604e-01 4.42253386e+02 2.52590860e+01 4.77018893e+02 -4.11114759e+01 1.82203205e+01 3.00521493e+02 -0.0020 -0.0009 0.0022 1.2333 5.9419 9.0266 12.2538 18.7821 31.1988 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 11.6725 18.1840 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0.000001649 -0.000001719 -0.000004547 0.000001207 -0.000003800 0.000006289 0.000001604 0.000010209 -0.000016752 -0.000007498 -0.000007744 0.000001765 -0.000000328 -0.000019492 0.000003326 0.000003901 0.000000218 -0.000001767 0.000004871 0.000003975 0.000003498 -0.000000559 0.000007487 -0.000002785 -0.000005023 0.000013700 -0.000005344 0.000001202 0.000000789 0.000002870 0.000000294 0.000002037 0.000000458 0.000000842 -0.000001112 0.000002809 0.000003083 -0.000000829 0.000004037 0.000000730 0.000000992 0.000006159 0.000001721 -0.000000405 0.000002151 -0.000004241 -0.000012395 -0.000001111 0.000000425 0.000002118 -0.000003687 -0.000002653 0.000002458 -0.000003050 0.000001152 0.000000591 0.000003211 -0.000001704 0.000002558 -0.000004283 0.000001850 -0.000004206 -0.000001333 -0.000000598 -0.000002177 -0.000001537 0.000001743 0.000012858 0.000002490 -0.000001475 -0.000000172 -0.000000729 -0.000000949 0.000000294 0.000001453 -0.000002709 -0.000000378 0.000004135 -0.000002287 0.000001039 0.000001947 -0.000000295 0.000001444 0.000003498 -0.000001363 0.000000610 0.000000438 0.000002054 0.000000987 0.000004021 0.000000878 -0.000000654 0.000002036 -0.000002765 -0.000001057 -0.000003680 0.000000619 -0.000001095 -0.000000335 -0.000001983 -0.000000986 -0.000004483 0.000001949 -0.000001196 -0.000002440 0.000003698 -0.000001807 -0.000000603 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF38 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 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.4615790256 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 -0.0518522554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.551636 0.000000 5.421484 9.579203 0.000000 4.730368 6.971172 8.507034 0.000000 4.243217 7.608742 5.970577 3.863187 0.000000 3.070963 6.591736 5.957700 2.652401 3.018968 0.000000 5.390699 6.617453 6.416194 4.126418 1.360944 3.492595 0.000000 5.429443 8.104611 4.983735 5.969350 2.189228 4.605585 2.262182 0.000000 3.610836 7.924750 6.729749 2.743738 1.453400 2.507169 2.454587 3.605614 0.000000 5.301841 6.057526 8.733871 1.848755 5.118633 2.900311 5.185435 6.999610 4.224605 0.000000 3.421879 6.985938 6.780964 1.768960 2.473870 1.270572 3.036295 4.479006 1.528719 2.814975 0.000000 6.083870 4.552422 8.566850 2.802029 5.232890 3.212795 4.939449 6.818442 4.722157 1.505238 3.363247 0.000000 7.275005 4.023493 9.534806 3.396163 5.728792 4.323759 5.164862 7.242980 5.337328 2.521287 4.214698 1.399793 0.000000 5.966734 4.025173 7.695719 3.794003 5.392107 3.132966 5.075799 6.644964 5.132061 2.525196 3.755244 1.397677 2.407468 0.000000 2.746025 6.999929 4.557387 3.991687 2.956783 1.401788 3.533351 3.931061 2.970648 4.254586 2.358582 4.358692 5.435280 3.920178 0.000000 8.198510 2.732504 9.712025 4.647731 6.309532 5.147015 5.500409 7.484883 6.206443 3.807280 5.183957 2.430787 1.391749 2.791409 6.034268 0.000000 7.054826 2.731267 7.897898 4.950186 6.004706 4.189316 5.417692 6.904204 6.031398 3.811057 4.816525 2.429877 2.789533 1.394137 4.704329 2.428461 0.000000 4.289986 8.406041 5.088682 5.107096 1.344894 3.809929 2.213479 1.325251 2.523506 6.275983 3.555863 6.363182 6.935097 6.319630 3.245311 7.416870 6.841580 0.000000 1.762012 8.359220 4.012159 4.851091 3.540246 2.466424 4.446921 4.281388 3.470289 5.248236 3.208078 5.593690 6.736281 5.178713 1.402444 7.409176 6.016495 3.426624 0.000000 4.034235 6.233271 4.020354 4.868468 3.339790 2.415259 3.459210 3.643765 3.847167 4.938151 3.335440 4.604856 5.521139 3.870652 1.402779 5.795228 4.237812 3.448518 2.400954 0.000000 8.080163 1.768978 8.931933 5.278776 6.417945 5.068278 5.604101 7.307654 6.496329 4.288628 5.417729 2.783470 2.394993 2.396045 5.697598 1.392036 1.389587 7.355582 7.071839 5.207706 0.000000 2.712455 8.985645 2.722165 6.198359 4.292908 3.738049 5.123407 4.347711 4.564064 6.554979 4.504029 6.752326 7.864004 6.157224 2.441443 8.386839 6.798705 3.756075 1.391326 2.789680 7.888178 0.000000 4.541333 7.025822 2.733313 6.205778 4.117196 3.697615 4.274610 3.703650 4.850968 6.302453 4.589144 5.945965 6.835918 5.091156 2.433657 6.981943 5.269461 3.765673 2.779607 1.387596 6.249352 2.425574 0.000000 4.002374 8.378463 1.764340 6.754553 4.517573 4.193415 5.023758 4.050023 5.131806 6.985254 5.044088 6.881744 7.886433 6.102695 2.793207 8.181446 6.463971 3.890679 2.388599 2.394332 7.514392 1.388218 1.391604 0.000000 5.937058 6.984695 5.830580 5.406740 2.090902 4.370741 1.320974 1.363256 3.488991 6.357280 4.153925 5.985806 6.210486 5.894733 4.009522 6.340403 6.030063 2.100779 4.760432 3.589192 6.238286 5.085660 3.987342 4.716596 0.000000 4.510847 8.210995 7.765895 2.670543 2.080526 3.361095 2.764291 4.178372 1.090352 4.408626 2.170541 4.965376 5.353466 5.620241 4.016332 6.273888 6.507065 3.208584 4.547122 4.827989 6.778211 5.641328 5.863785 6.196299 3.897034 0.000000 2.912258 8.872639 6.532020 3.384930 2.064567 2.900694 3.325478 3.904403 1.090812 4.824360 2.151271 5.507981 6.259546 5.847984 3.124626 7.186073 6.829639 2.626681 3.157725 4.198132 7.420623 4.200654 5.029439 5.009651 4.140345 1.764286 0.000000 6.109089 6.540191 9.805724 2.350653 6.010296 3.945594 6.064694 7.967826 5.011947 1.091469 3.715918 2.157545 2.756623 3.323413 5.315393 4.104318 4.508888 7.215606 6.240809 6.029618 4.798736 7.571926 7.392924 8.055816 7.286552 5.018168 5.579041 0.000000 4.661825 6.550863 8.260570 2.418962 5.319042 2.646213 5.576913 7.133900 4.393957 1.088535 2.904657 2.164487 3.426116 2.649425 3.891663 4.589018 4.038483 6.333584 4.713529 4.702170 4.809580 6.005549 5.993042 6.534360 6.664546 4.776367 4.793957 1.772014 0.000000 7.645031 4.872916 10.309047 3.276423 5.983623 4.836495 5.464382 7.652490 5.447279 2.723863 4.461035 2.155236 1.084635 3.393072 6.056416 2.140497 3.874150 7.269597 7.295301 6.292379 3.376443 8.496755 7.638582 8.625345 6.606762 5.252540 6.367856 2.624165 3.769757 0.000000 5.246194 4.873421 7.050613 3.975729 5.390262 2.743667 5.306414 6.607525 5.077543 2.728981 3.651258 2.150464 3.390549 1.082075 3.371486 3.873460 2.142295 6.182088 4.482119 3.451168 3.375476 5.429160 4.603388 5.463558 6.061915 5.722339 5.621791 3.609955 2.407590 4.291120 0.000000 9.149998 2.871484 10.590125 5.351439 6.944484 6.098049 6.019936 8.054505 6.892075 4.675860 6.005560 3.413059 2.155558 3.874006 6.985618 1.082610 3.407728 8.069109 8.367633 6.709151 2.155172 9.335142 7.861998 9.092324 6.823287 6.829463 7.916247 4.828655 5.542626 2.471654 4.956053 0.000000 7.265297 2.870792 7.451291 5.809529 6.443445 4.617589 5.880797 7.071479 6.607040 4.680424 5.433449 3.411320 3.872085 2.156479 4.844714 3.408230 1.082559 7.107346 6.071455 4.160122 2.153162 6.662429 4.961519 6.170845 6.300368 7.201522 7.332194 5.429960 4.722645 4.956695 2.473610 4.299984 0.000000 3.781021 9.310859 4.871187 5.513810 2.130745 4.123942 3.238916 2.154763 2.847279 6.712781 3.919864 6.981400 7.681836 6.925815 3.443774 8.265507 7.563719 1.078220 3.177497 3.883892 8.192414 3.371916 4.041379 3.785131 3.158842 3.578410 2.507482 7.634796 6.633933 7.998528 6.648454 8.970691 7.792715 0.000000 4.886202 5.174257 4.879299 4.701106 3.539091 2.611317 3.260190 3.916288 4.077012 4.611611 3.422113 3.981576 4.736036 3.195613 2.141710 4.843238 3.337368 3.905031 3.379302 1.082776 4.200997 3.872411 2.146183 3.380308 3.475576 4.915305 4.666275 5.682105 4.558791 5.572044 3.036382 5.727206 3.310002 4.554042 0.000000 2.839298 10.057367 2.868580 6.948239 5.045215 4.614319 5.999795 5.031466 5.230184 7.369247 5.292060 7.693618 8.840144 7.137654 3.418148 9.420422 7.831546 4.380025 2.151009 3.871089 8.943778 1.081427 3.408094 2.156215 5.926548 6.270052 4.673176 8.342017 6.753131 9.432897 6.358204 10.374931 7.683919 3.761004 4.953798 0.000000 5.623401 6.750963 2.878241 6.966435 4.779782 4.562032 4.675903 4.011314 5.672961 6.975407 5.425508 6.413516 7.173111 5.455813 3.412420 7.110017 5.355576 4.393225 3.861712 2.147735 6.243982 3.405265 1.082106 2.155218 4.176066 6.625568 5.952871 8.060278 6.741257 8.033745 5.080874 7.925630 4.903717 4.788457 2.477495 4.302188 0.000000 6.932585 6.626902 6.269016 6.125706 3.131463 5.158795 2.099638 2.154086 4.475836 6.935676 5.008210 6.356588 6.410280 6.198973 4.808871 6.311122 6.095467 3.141780 5.650764 4.143810 6.141616 5.884681 4.430697 5.313077 1.078655 4.797408 5.193715 7.844169 7.315301 6.843137 6.479614 6.679051 6.309370 4.171590 3.827181 6.755280 4.360766 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186394 0.1116609 0.0959338 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= 660 RedAO= T EigKep= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-07 NBFU= 657 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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79914226740 -2653.79914227 1 2.646224531884e+03 -1.175390844923e+04 3.707468944930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1131.900S Thu Jul 22 18:51:32 2021 GINC-CIBELES2-330 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7991423 RMSD=3.698e-09 Dipole=0.7899658,-0.5960256,2.0750112 Quadrupole=-3.8279488,2.4440436,1.3839052,-0.5407761,0.2154864,-5.8429603 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1285404527 0.7624196923 3.2379421084 0 4.1321302545 0.7232770837 -3.9756717252 0 -4.7724970723 2.7270218168 -1.0681377214 0 1.7648683599 -1.68235552 2.1240202441 0 -1.5513701417 -2.1386680781 0.1956642832 0 0.1030363492 0.1729677828 1.2122508987 0 -0.8816383222 -2.3737849569 -0.9655193576 0 -3.0648965212 -1.945027524 -1.3741963543 0 -0.864344928 -2.1249266711 1.4763587495 0 2.8959613589 -0.2412741626 1.8754093712 0 0.2213714125 -1.0503085219 1.5346544567 0 3.2139286519 0.0112217963 0.4259672092 0 4.0173985232 -0.8845553652 -0.2891821481 0 2.7105807507 1.1365656952 -0.2326242681 0 -1.0753277448 0.7352674351 0.7020679411 0 4.3067696304 -0.6744358442 -1.6342020795 0 2.9903695765 1.365532938 -1.5790682503 0 -2.8431480639 -1.8746168315 -0.069527923 0 -2.166867447 1.0914972698 1.5073564332 0 -1.1356201519 1.0625917637 -0.6606549533 0 3.7813977004 0.4506827521 -2.2633742609 0 -3.2995512315 1.7030504455 0.979323434 0 -2.257616166 1.6658732086 -1.210744733 0 -3.3327489688 1.9724569839 -0.3820973853 0 -1.831911246 -2.2428543998 -1.8737107562 0 -0.4421958611 -3.1130285715 1.6615919482 0 -1.6089216499 -1.9268766948 2.2485330652 0 3.788545121 -0.5274381258 2.4346139215 0 2.4467007266 0.6271082441 2.3539324244 0 4.4203249723 -1.7611880191 0.2063959807 0 2.0858216914 1.8380022601 0.3045438688 0 4.9285895397 -1.3719301025 -2.180907837 0 2.5930351236 2.2371600376 -2.0833742666 0 -3.5620719689 -1.6471015331 0.7011493384 0 -0.2885251723 0.815712504 -1.2882565889 0 -4.1337742427 1.9549144349 1.61973076 0 -2.2947548651 1.8886131833 -2.269026609 0 -1.6330962739 -2.3712901782 -2.9260767908 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF38 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 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.4615790256 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 -0.0518522554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.551636 0.000000 5.421484 9.579203 0.000000 4.730368 6.971172 8.507034 0.000000 4.243217 7.608742 5.970577 3.863187 0.000000 3.070963 6.591736 5.957700 2.652401 3.018968 0.000000 5.390699 6.617453 6.416194 4.126418 1.360944 3.492595 0.000000 5.429443 8.104611 4.983735 5.969350 2.189228 4.605585 2.262182 0.000000 3.610836 7.924750 6.729749 2.743738 1.453400 2.507169 2.454587 3.605614 0.000000 5.301841 6.057526 8.733871 1.848755 5.118633 2.900311 5.185435 6.999610 4.224605 0.000000 3.421879 6.985938 6.780964 1.768960 2.473870 1.270572 3.036295 4.479006 1.528719 2.814975 0.000000 6.083870 4.552422 8.566850 2.802029 5.232890 3.212795 4.939449 6.818442 4.722157 1.505238 3.363247 0.000000 7.275005 4.023493 9.534806 3.396163 5.728792 4.323759 5.164862 7.242980 5.337328 2.521287 4.214698 1.399793 0.000000 5.966734 4.025173 7.695719 3.794003 5.392107 3.132966 5.075799 6.644964 5.132061 2.525196 3.755244 1.397677 2.407468 0.000000 2.746025 6.999929 4.557387 3.991687 2.956783 1.401788 3.533351 3.931061 2.970648 4.254586 2.358582 4.358692 5.435280 3.920178 0.000000 8.198510 2.732504 9.712025 4.647731 6.309532 5.147015 5.500409 7.484883 6.206443 3.807280 5.183957 2.430787 1.391749 2.791409 6.034268 0.000000 7.054826 2.731267 7.897898 4.950186 6.004706 4.189316 5.417692 6.904204 6.031398 3.811057 4.816525 2.429877 2.789533 1.394137 4.704329 2.428461 0.000000 4.289986 8.406041 5.088682 5.107096 1.344894 3.809929 2.213479 1.325251 2.523506 6.275983 3.555863 6.363182 6.935097 6.319630 3.245311 7.416870 6.841580 0.000000 1.762012 8.359220 4.012159 4.851091 3.540246 2.466424 4.446921 4.281388 3.470289 5.248236 3.208078 5.593690 6.736281 5.178713 1.402444 7.409176 6.016495 3.426624 0.000000 4.034235 6.233271 4.020354 4.868468 3.339790 2.415259 3.459210 3.643765 3.847167 4.938151 3.335440 4.604856 5.521139 3.870652 1.402779 5.795228 4.237812 3.448518 2.400954 0.000000 8.080163 1.768978 8.931933 5.278776 6.417945 5.068278 5.604101 7.307654 6.496329 4.288628 5.417729 2.783470 2.394993 2.396045 5.697598 1.392036 1.389587 7.355582 7.071839 5.207706 0.000000 2.712455 8.985645 2.722165 6.198359 4.292908 3.738049 5.123407 4.347711 4.564064 6.554979 4.504029 6.752326 7.864004 6.157224 2.441443 8.386839 6.798705 3.756075 1.391326 2.789680 7.888178 0.000000 4.541333 7.025822 2.733313 6.205778 4.117196 3.697615 4.274610 3.703650 4.850968 6.302453 4.589144 5.945965 6.835918 5.091156 2.433657 6.981943 5.269461 3.765673 2.779607 1.387596 6.249352 2.425574 0.000000 4.002374 8.378463 1.764340 6.754553 4.517573 4.193415 5.023758 4.050023 5.131806 6.985254 5.044088 6.881744 7.886433 6.102695 2.793207 8.181446 6.463971 3.890679 2.388599 2.394332 7.514392 1.388218 1.391604 0.000000 5.937058 6.984695 5.830580 5.406740 2.090902 4.370741 1.320974 1.363256 3.488991 6.357280 4.153925 5.985806 6.210486 5.894733 4.009522 6.340403 6.030063 2.100779 4.760432 3.589192 6.238286 5.085660 3.987342 4.716596 0.000000 4.510847 8.210995 7.765895 2.670543 2.080526 3.361095 2.764291 4.178372 1.090352 4.408626 2.170541 4.965376 5.353466 5.620241 4.016332 6.273888 6.507065 3.208584 4.547122 4.827989 6.778211 5.641328 5.863785 6.196299 3.897034 0.000000 2.912258 8.872639 6.532020 3.384930 2.064567 2.900694 3.325478 3.904403 1.090812 4.824360 2.151271 5.507981 6.259546 5.847984 3.124626 7.186073 6.829639 2.626681 3.157725 4.198132 7.420623 4.200654 5.029439 5.009651 4.140345 1.764286 0.000000 6.109089 6.540191 9.805724 2.350653 6.010296 3.945594 6.064694 7.967826 5.011947 1.091469 3.715918 2.157545 2.756623 3.323413 5.315393 4.104318 4.508888 7.215606 6.240809 6.029618 4.798736 7.571926 7.392924 8.055816 7.286552 5.018168 5.579041 0.000000 4.661825 6.550863 8.260570 2.418962 5.319042 2.646213 5.576913 7.133900 4.393957 1.088535 2.904657 2.164487 3.426116 2.649425 3.891663 4.589018 4.038483 6.333584 4.713529 4.702170 4.809580 6.005549 5.993042 6.534360 6.664546 4.776367 4.793957 1.772014 0.000000 7.645031 4.872916 10.309047 3.276423 5.983623 4.836495 5.464382 7.652490 5.447279 2.723863 4.461035 2.155236 1.084635 3.393072 6.056416 2.140497 3.874150 7.269597 7.295301 6.292379 3.376443 8.496755 7.638582 8.625345 6.606762 5.252540 6.367856 2.624165 3.769757 0.000000 5.246194 4.873421 7.050613 3.975729 5.390262 2.743667 5.306414 6.607525 5.077543 2.728981 3.651258 2.150464 3.390549 1.082075 3.371486 3.873460 2.142295 6.182088 4.482119 3.451168 3.375476 5.429160 4.603388 5.463558 6.061915 5.722339 5.621791 3.609955 2.407590 4.291120 0.000000 9.149998 2.871484 10.590125 5.351439 6.944484 6.098049 6.019936 8.054505 6.892075 4.675860 6.005560 3.413059 2.155558 3.874006 6.985618 1.082610 3.407728 8.069109 8.367633 6.709151 2.155172 9.335142 7.861998 9.092324 6.823287 6.829463 7.916247 4.828655 5.542626 2.471654 4.956053 0.000000 7.265297 2.870792 7.451291 5.809529 6.443445 4.617589 5.880797 7.071479 6.607040 4.680424 5.433449 3.411320 3.872085 2.156479 4.844714 3.408230 1.082559 7.107346 6.071455 4.160122 2.153162 6.662429 4.961519 6.170845 6.300368 7.201522 7.332194 5.429960 4.722645 4.956695 2.473610 4.299984 0.000000 3.781021 9.310859 4.871187 5.513810 2.130745 4.123942 3.238916 2.154763 2.847279 6.712781 3.919864 6.981400 7.681836 6.925815 3.443774 8.265507 7.563719 1.078220 3.177497 3.883892 8.192414 3.371916 4.041379 3.785131 3.158842 3.578410 2.507482 7.634796 6.633933 7.998528 6.648454 8.970691 7.792715 0.000000 4.886202 5.174257 4.879299 4.701106 3.539091 2.611317 3.260190 3.916288 4.077012 4.611611 3.422113 3.981576 4.736036 3.195613 2.141710 4.843238 3.337368 3.905031 3.379302 1.082776 4.200997 3.872411 2.146183 3.380308 3.475576 4.915305 4.666275 5.682105 4.558791 5.572044 3.036382 5.727206 3.310002 4.554042 0.000000 2.839298 10.057367 2.868580 6.948239 5.045215 4.614319 5.999795 5.031466 5.230184 7.369247 5.292060 7.693618 8.840144 7.137654 3.418148 9.420422 7.831546 4.380025 2.151009 3.871089 8.943778 1.081427 3.408094 2.156215 5.926548 6.270052 4.673176 8.342017 6.753131 9.432897 6.358204 10.374931 7.683919 3.761004 4.953798 0.000000 5.623401 6.750963 2.878241 6.966435 4.779782 4.562032 4.675903 4.011314 5.672961 6.975407 5.425508 6.413516 7.173111 5.455813 3.412420 7.110017 5.355576 4.393225 3.861712 2.147735 6.243982 3.405265 1.082106 2.155218 4.176066 6.625568 5.952871 8.060278 6.741257 8.033745 5.080874 7.925630 4.903717 4.788457 2.477495 4.302188 0.000000 6.932585 6.626902 6.269016 6.125706 3.131463 5.158795 2.099638 2.154086 4.475836 6.935676 5.008210 6.356588 6.410280 6.198973 4.808871 6.311122 6.095467 3.141780 5.650764 4.143810 6.141616 5.884681 4.430697 5.313077 1.078655 4.797408 5.193715 7.844169 7.315301 6.843137 6.479614 6.679051 6.309370 4.171590 3.827181 6.755280 4.360766 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186394 0.1116609 0.0959338 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= 660 RedAO= T EigKep= 1.24D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-07 NBFU= 657 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= 674 673 673 674 674 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79914226740 -2653.79914227 1 2.646224531884e+03 -1.175390844923e+04 3.707468944930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.1193 300.99 0.0783 0.000 105 106 0.66830 -2653.64776225 2 Singlet-A 4.6015 269.44 0.0360 0.000 102 106 0.19130 102 110 -0.12330 105 107 0.59587 105 108 -0.24965 3 Singlet-A 4.7974 258.44 0.1653 0.000 103 106 -0.12446 104 106 0.53910 105 106 -0.14158 105 107 -0.13750 105 108 -0.29414 105 109 0.10633 105 110 0.17770 4 Singlet-A 4.8600 255.11 0.0235 0.000 104 106 0.34649 104 109 0.10618 105 107 0.25273 105 108 0.52839 5 Singlet-A 4.9494 250.50 0.0178 0.000 103 106 0.47141 103 107 0.16206 103 108 0.16056 104 106 0.16768 104 107 -0.16236 104 109 -0.21186 104 110 0.13390 105 109 0.19515 105 110 -0.17500 6 Singlet-A 5.0434 245.83 0.0985 0.000 103 106 -0.29053 103 107 0.11258 103 108 0.16396 104 106 -0.15695 105 108 0.10910 105 109 0.49177 105 110 0.14505 105 112 0.13896 7 Singlet-A 5.1280 241.78 0.0053 0.000 101 107 -0.11995 101 108 -0.12705 103 106 0.18675 104 107 -0.19276 104 108 -0.23382 104 109 0.16395 105 110 0.47483 105 111 0.22743 8 Singlet-A 5.1540 240.56 0.0112 0.000 103 106 0.22768 103 107 -0.19907 103 108 -0.11062 104 107 0.16196 105 109 0.10334 105 112 0.54994 9 Singlet-A 5.1617 240.20 0.0072 0.000 103 106 0.16358 103 107 -0.27159 103 108 -0.20436 104 107 0.25826 104 109 0.10950 105 109 0.32899 105 111 0.20388 105 112 -0.31262 10 Singlet-A 5.2198 237.53 0.0163 0.000 101 106 0.12844 101 107 0.14951 101 108 0.11529 104 107 0.31879 104 108 0.14974 104 109 -0.29815 104 110 0.15825 105 109 -0.22803 105 110 0.27210 105 111 0.19510 PT58129.100S Thu Jul 22 19:52:14 2021 GINC-CIBELES2-330 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7991423 RMSD=3.153e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1285404527 0.7624196923 3.2379421084 0 4.1321302545 0.7232770837 -3.9756717252 0 -4.7724970723 2.7270218168 -1.0681377214 0 1.7648683599 -1.68235552 2.1240202441 0 -1.5513701417 -2.1386680781 0.1956642832 0 0.1030363492 0.1729677828 1.2122508987 0 -0.8816383222 -2.3737849569 -0.9655193576 0 -3.0648965212 -1.945027524 -1.3741963543 0 -0.864344928 -2.1249266711 1.4763587495 0 2.8959613589 -0.2412741626 1.8754093712 0 0.2213714125 -1.0503085219 1.5346544567 0 3.2139286519 0.0112217963 0.4259672092 0 4.0173985232 -0.8845553652 -0.2891821481 0 2.7105807507 1.1365656952 -0.2326242681 0 -1.0753277448 0.7352674351 0.7020679411 0 4.3067696304 -0.6744358442 -1.6342020795 0 2.9903695765 1.365532938 -1.5790682503 0 -2.8431480639 -1.8746168315 -0.069527923 0 -2.166867447 1.0914972698 1.5073564332 0 -1.1356201519 1.0625917637 -0.6606549533 0 3.7813977004 0.4506827521 -2.2633742609 0 -3.2995512315 1.7030504455 0.979323434 0 -2.257616166 1.6658732086 -1.210744733 0 -3.3327489688 1.9724569839 -0.3820973853 0 -1.831911246 -2.2428543998 -1.8737107562 0 -0.4421958611 -3.1130285715 1.6615919482 0 -1.6089216499 -1.9268766948 2.2485330652 0 3.788545121 -0.5274381258 2.4346139215 0 2.4467007266 0.6271082441 2.3539324244 0 4.4203249723 -1.7611880191 0.2063959807 0 2.0858216914 1.8380022601 0.3045438688 0 4.9285895397 -1.3719301025 -2.180907837 0 2.5930351236 2.2371600376 -2.0833742666 0 -3.5620719689 -1.6471015331 0.7011493384 0 -0.2885251723 0.815712504 -1.2882565889 0 -4.1337742427 1.9549144349 1.61973076 0 -2.2947548651 1.8886131833 -2.269026609 0 -1.6330962739 -2.3712901782 -2.9260767908 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF #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 imibenconazole_cis CONF38 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 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2746.4615790256 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 -0.0518522554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.551636 0.000000 5.421484 9.579203 0.000000 4.730368 6.971172 8.507034 0.000000 4.243217 7.608742 5.970577 3.863187 0.000000 3.070963 6.591736 5.957700 2.652401 3.018968 0.000000 5.390699 6.617453 6.416194 4.126418 1.360944 3.492595 0.000000 5.429443 8.104611 4.983735 5.969350 2.189228 4.605585 2.262182 0.000000 3.610836 7.924750 6.729749 2.743738 1.453400 2.507169 2.454587 3.605614 0.000000 5.301841 6.057526 8.733871 1.848755 5.118633 2.900311 5.185435 6.999610 4.224605 0.000000 3.421879 6.985938 6.780964 1.768960 2.473870 1.270572 3.036295 4.479006 1.528719 2.814975 0.000000 6.083870 4.552422 8.566850 2.802029 5.232890 3.212795 4.939449 6.818442 4.722157 1.505238 3.363247 0.000000 7.275005 4.023493 9.534806 3.396163 5.728792 4.323759 5.164862 7.242980 5.337328 2.521287 4.214698 1.399793 0.000000 5.966734 4.025173 7.695719 3.794003 5.392107 3.132966 5.075799 6.644964 5.132061 2.525196 3.755244 1.397677 2.407468 0.000000 2.746025 6.999929 4.557387 3.991687 2.956783 1.401788 3.533351 3.931061 2.970648 4.254586 2.358582 4.358692 5.435280 3.920178 0.000000 8.198510 2.732504 9.712025 4.647731 6.309532 5.147015 5.500409 7.484883 6.206443 3.807280 5.183957 2.430787 1.391749 2.791409 6.034268 0.000000 7.054826 2.731267 7.897898 4.950186 6.004706 4.189316 5.417692 6.904204 6.031398 3.811057 4.816525 2.429877 2.789533 1.394137 4.704329 2.428461 0.000000 4.289986 8.406041 5.088682 5.107096 1.344894 3.809929 2.213479 1.325251 2.523506 6.275983 3.555863 6.363182 6.935097 6.319630 3.245311 7.416870 6.841580 0.000000 1.762012 8.359220 4.012159 4.851091 3.540246 2.466424 4.446921 4.281388 3.470289 5.248236 3.208078 5.593690 6.736281 5.178713 1.402444 7.409176 6.016495 3.426624 0.000000 4.034235 6.233271 4.020354 4.868468 3.339790 2.415259 3.459210 3.643765 3.847167 4.938151 3.335440 4.604856 5.521139 3.870652 1.402779 5.795228 4.237812 3.448518 2.400954 0.000000 8.080163 1.768978 8.931933 5.278776 6.417945 5.068278 5.604101 7.307654 6.496329 4.288628 5.417729 2.783470 2.394993 2.396045 5.697598 1.392036 1.389587 7.355582 7.071839 5.207706 0.000000 2.712455 8.985645 2.722165 6.198359 4.292908 3.738049 5.123407 4.347711 4.564064 6.554979 4.504029 6.752326 7.864004 6.157224 2.441443 8.386839 6.798705 3.756075 1.391326 2.789680 7.888178 0.000000 4.541333 7.025822 2.733313 6.205778 4.117196 3.697615 4.274610 3.703650 4.850968 6.302453 4.589144 5.945965 6.835918 5.091156 2.433657 6.981943 5.269461 3.765673 2.779607 1.387596 6.249352 2.425574 0.000000 4.002374 8.378463 1.764340 6.754553 4.517573 4.193415 5.023758 4.050023 5.131806 6.985254 5.044088 6.881744 7.886433 6.102695 2.793207 8.181446 6.463971 3.890679 2.388599 2.394332 7.514392 1.388218 1.391604 0.000000 5.937058 6.984695 5.830580 5.406740 2.090902 4.370741 1.320974 1.363256 3.488991 6.357280 4.153925 5.985806 6.210486 5.894733 4.009522 6.340403 6.030063 2.100779 4.760432 3.589192 6.238286 5.085660 3.987342 4.716596 0.000000 4.510847 8.210995 7.765895 2.670543 2.080526 3.361095 2.764291 4.178372 1.090352 4.408626 2.170541 4.965376 5.353466 5.620241 4.016332 6.273888 6.507065 3.208584 4.547122 4.827989 6.778211 5.641328 5.863785 6.196299 3.897034 0.000000 2.912258 8.872639 6.532020 3.384930 2.064567 2.900694 3.325478 3.904403 1.090812 4.824360 2.151271 5.507981 6.259546 5.847984 3.124626 7.186073 6.829639 2.626681 3.157725 4.198132 7.420623 4.200654 5.029439 5.009651 4.140345 1.764286 0.000000 6.109089 6.540191 9.805724 2.350653 6.010296 3.945594 6.064694 7.967826 5.011947 1.091469 3.715918 2.157545 2.756623 3.323413 5.315393 4.104318 4.508888 7.215606 6.240809 6.029618 4.798736 7.571926 7.392924 8.055816 7.286552 5.018168 5.579041 0.000000 4.661825 6.550863 8.260570 2.418962 5.319042 2.646213 5.576913 7.133900 4.393957 1.088535 2.904657 2.164487 3.426116 2.649425 3.891663 4.589018 4.038483 6.333584 4.713529 4.702170 4.809580 6.005549 5.993042 6.534360 6.664546 4.776367 4.793957 1.772014 0.000000 7.645031 4.872916 10.309047 3.276423 5.983623 4.836495 5.464382 7.652490 5.447279 2.723863 4.461035 2.155236 1.084635 3.393072 6.056416 2.140497 3.874150 7.269597 7.295301 6.292379 3.376443 8.496755 7.638582 8.625345 6.606762 5.252540 6.367856 2.624165 3.769757 0.000000 5.246194 4.873421 7.050613 3.975729 5.390262 2.743667 5.306414 6.607525 5.077543 2.728981 3.651258 2.150464 3.390549 1.082075 3.371486 3.873460 2.142295 6.182088 4.482119 3.451168 3.375476 5.429160 4.603388 5.463558 6.061915 5.722339 5.621791 3.609955 2.407590 4.291120 0.000000 9.149998 2.871484 10.590125 5.351439 6.944484 6.098049 6.019936 8.054505 6.892075 4.675860 6.005560 3.413059 2.155558 3.874006 6.985618 1.082610 3.407728 8.069109 8.367633 6.709151 2.155172 9.335142 7.861998 9.092324 6.823287 6.829463 7.916247 4.828655 5.542626 2.471654 4.956053 0.000000 7.265297 2.870792 7.451291 5.809529 6.443445 4.617589 5.880797 7.071479 6.607040 4.680424 5.433449 3.411320 3.872085 2.156479 4.844714 3.408230 1.082559 7.107346 6.071455 4.160122 2.153162 6.662429 4.961519 6.170845 6.300368 7.201522 7.332194 5.429960 4.722645 4.956695 2.473610 4.299984 0.000000 3.781021 9.310859 4.871187 5.513810 2.130745 4.123942 3.238916 2.154763 2.847279 6.712781 3.919864 6.981400 7.681836 6.925815 3.443774 8.265507 7.563719 1.078220 3.177497 3.883892 8.192414 3.371916 4.041379 3.785131 3.158842 3.578410 2.507482 7.634796 6.633933 7.998528 6.648454 8.970691 7.792715 0.000000 4.886202 5.174257 4.879299 4.701106 3.539091 2.611317 3.260190 3.916288 4.077012 4.611611 3.422113 3.981576 4.736036 3.195613 2.141710 4.843238 3.337368 3.905031 3.379302 1.082776 4.200997 3.872411 2.146183 3.380308 3.475576 4.915305 4.666275 5.682105 4.558791 5.572044 3.036382 5.727206 3.310002 4.554042 0.000000 2.839298 10.057367 2.868580 6.948239 5.045215 4.614319 5.999795 5.031466 5.230184 7.369247 5.292060 7.693618 8.840144 7.137654 3.418148 9.420422 7.831546 4.380025 2.151009 3.871089 8.943778 1.081427 3.408094 2.156215 5.926548 6.270052 4.673176 8.342017 6.753131 9.432897 6.358204 10.374931 7.683919 3.761004 4.953798 0.000000 5.623401 6.750963 2.878241 6.966435 4.779782 4.562032 4.675903 4.011314 5.672961 6.975407 5.425508 6.413516 7.173111 5.455813 3.412420 7.110017 5.355576 4.393225 3.861712 2.147735 6.243982 3.405265 1.082106 2.155218 4.176066 6.625568 5.952871 8.060278 6.741257 8.033745 5.080874 7.925630 4.903717 4.788457 2.477495 4.302188 0.000000 6.932585 6.626902 6.269016 6.125706 3.131463 5.158795 2.099638 2.154086 4.475836 6.935676 5.008210 6.356588 6.410280 6.198973 4.808871 6.311122 6.095467 3.141780 5.650764 4.143810 6.141616 5.884681 4.430697 5.313077 1.078655 4.797408 5.193715 7.844169 7.315301 6.843137 6.479614 6.679051 6.309370 4.171590 3.827181 6.755280 4.360766 0.000000 C17H13Cl3N4S 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 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2186394 0.1116609 0.0959338 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= 1124 RedAO= T EigKep= 1.10D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.39D-07 NBFU= 1119 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= 1256 1256 1256 1256 1256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80302550074 -2653.88138580515 -0.078360304405 -2653.88122679388 0.000159011267 -2653.88193914551 -0.000712351627 -2653.88199712927 -0.000057983766 -2653.88200196451 -0.000004835239 -2653.88200293789 -0.000000973376 -2653.88200296328 -0.000000025397 -2653.88200297373 -0.000000010445 -2653.88200297434 -0.000000000608 -2653.88200297473 -0.000000000395 -2653.88200297475 -0.000000000015 -2653.88200297 12 2.645861026585e+03 -1.175411599212e+04 3.707957132410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT53050.300S Thu Jul 22 20:47:35 2021 GINC-CIBELES2-330 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF38 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.882003 RMSD=6.079e-09 Dipole=0.8346224,-0.5965008,2.0834331 Quadrupole=-3.8023274,2.5747855,1.227542,-0.3940405,0.416961,-5.6954231 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1285404527 0.7624196923 3.2379421084 0 4.1321302545 0.7232770837 -3.9756717252 0 -4.7724970723 2.7270218168 -1.0681377214 0 1.7648683599 -1.68235552 2.1240202441 0 -1.5513701417 -2.1386680781 0.1956642832 0 0.1030363492 0.1729677828 1.2122508987 0 -0.8816383222 -2.3737849569 -0.9655193576 0 -3.0648965212 -1.945027524 -1.3741963543 0 -0.864344928 -2.1249266711 1.4763587495 0 2.8959613589 -0.2412741626 1.8754093712 0 0.2213714125 -1.0503085219 1.5346544567 0 3.2139286519 0.0112217963 0.4259672092 0 4.0173985232 -0.8845553652 -0.2891821481 0 2.7105807507 1.1365656952 -0.2326242681 0 -1.0753277448 0.7352674351 0.7020679411 0 4.3067696304 -0.6744358442 -1.6342020795 0 2.9903695765 1.365532938 -1.5790682503 0 -2.8431480639 -1.8746168315 -0.069527923 0 -2.166867447 1.0914972698 1.5073564332 0 -1.1356201519 1.0625917637 -0.6606549533 0 3.7813977004 0.4506827521 -2.2633742609 0 -3.2995512315 1.7030504455 0.979323434 0 -2.257616166 1.6658732086 -1.210744733 0 -3.3327489688 1.9724569839 -0.3820973853 0 -1.831911246 -2.2428543998 -1.8737107562 0 -0.4421958611 -3.1130285715 1.6615919482 0 -1.6089216499 -1.9268766948 2.2485330652 0 3.788545121 -0.5274381258 2.4346139215 0 2.4467007266 0.6271082441 2.3539324244 0 4.4203249723 -1.7611880191 0.2063959807 0 2.0858216914 1.8380022601 0.3045438688 0 4.9285895397 -1.3719301025 -2.180907837 0 2.5930351236 2.2371600376 -2.0833742666 0 -3.5620719689 -1.6471015331 0.7011493384 0 -0.2885251723 0.815712504 -1.2882565889 0 -4.1337742427 1.9549144349 1.61973076 0 -2.2947548651 1.8886131833 -2.269026609 0 -1.6330962739 -2.3712901782 -2.9260767908