Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization imibenconazole_cis CONF120 gas EM64L-G16RevC.01 30-Aug-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 opt freq 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615993/Gau-14611.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615993/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF12 chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF120/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq geom=check gues 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,71=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 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=2,14=-2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF120 gas 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) 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 1.7593 1.7591 1.7559 1.8495 1.7741 1.36 1.4458 1.3555 1.2723 1.4007 1.3249 1.3203 1.3651 1.5289 1.092 1.0938 1.5084 1.0909 1.0941 1.4003 1.3993 1.3926 1.0864 1.3949 1.0845 1.4064 1.4057 1.3952 1.084 1.3937 1.0843 1.0813 1.3945 1.3896 1.0849 1.392 1.0828 1.3959 1.0837 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 100.3371 120.174 109.7438 129.9211 124.0045 102.0159 102.4629 113.277 108.9053 108.6204 108.8442 108.8877 108.188 113.6363 107.7446 103.1211 111.5895 111.5566 108.7475 120.3772 114.4633 125.149 120.7513 120.5466 118.702 121.0968 119.623 119.273 121.0056 119.4505 119.5368 123.6217 118.4602 117.7077 119.0444 120.8933 120.0622 119.0822 120.7985 120.1191 110.3379 122.81 126.8514 119.9578 118.4105 121.6303 121.4629 117.8713 120.6653 119.4535 119.478 121.0684 118.9316 120.2052 120.8627 119.2557 120.6134 120.1303 119.1999 119.7995 121.0003 115.4362 121.514 123.0489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 70.3934 -53.784 -168.6873 7.0772 -174.0469 -176.3251 -0.4936 70.7581 -50.5068 -168.1233 -104.1238 134.6113 16.9948 0.6158 -179.6524 175.9159 -4.3524 -178.0338 3.2175 -74.8384 110.5614 0.2329 -179.4229 -0.4337 179.848 0.1194 179.7693 40.2324 -140.9536 161.5318 -19.6542 -80.7353 98.0787 65.3439 -114.5057 -172.5853 7.5651 -50.7169 129.4335 -179.8205 -0.809 0.0318 179.0433 179.9862 0.9613 0.1335 -178.8914 -0.0381 179.8313 -179.053 0.8164 -0.2881 179.8652 178.7359 -1.1108 4.5398 -175.0313 179.1778 -0.3933 176.0961 -4.1568 1.1741 -179.0788 179.8248 -0.121 -0.0457 -179.9916 -179.6639 0.2819 0.1838 -179.8703 -179.9738 0.2938 -0.3962 179.8714 -1.1452 179.1329 179.1147 -0.6073 -179.7168 0.4417 0.0137 -179.8277 -179.5258 0.3147 0.1975 -179.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2673.4630185720 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= 1.08D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.21D-07 NBFU= 658 Berny optimization. local minimum Step number 44 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00445 0.00593 0.00741 0.01129 0.01312 0.01750 0.01942 0.02033 0.02073 0.02106 0.02116 0.02143 0.02153 0.02157 0.02161 0.02165 0.02173 0.02176 0.02182 0.02187 0.02204 0.02239 0.02335 0.02389 0.02486 0.03128 0.03772 0.04887 0.05843 0.05937 0.06661 0.07326 0.07705 0.08458 0.09657 0.11543 0.13549 0.13803 0.15320 0.15813 0.15938 0.15954 0.15993 0.15997 0.16007 0.16009 0.16021 0.20006 0.21092 0.21833 0.22161 0.22829 0.22953 0.23307 0.23767 0.23950 0.24170 0.24715 0.24834 0.25006 0.25072 0.25392 0.25630 0.26109 0.27520 0.29323 0.29484 0.29736 0.29860 0.31579 0.33740 0.34369 0.34486 0.34615 0.34764 0.34945 0.35236 0.35483 0.35503 0.35531 0.35587 0.35701 0.35868 0.36582 0.37411 0.39668 0.41276 0.42157 0.42346 0.42407 0.43372 0.45192 0.45851 0.45955 0.46257 0.46491 0.46669 0.46786 0.47246 0.48893 0.50416 0.52547 0.54662 0.58161 0.65683 0.80110 0.91217 -3.17372946e-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 3.31363 3.32591 3.32086 3.50921 3.37463 2.56921 2.74873 2.55577 2.39073 2.64864 2.49722 2.49308 2.57444 2.88816 2.05975 2.06410 2.84080 2.05671 2.06264 2.64436 2.63989 2.62488 2.04961 2.63308 2.04648 2.65430 2.64962 2.63176 2.04517 2.62518 2.04536 2.03933 2.62642 2.62784 2.04562 2.62901 2.04306 2.62807 2.04506 2.03910 1.74114 2.10773 1.90794 2.25874 2.18408 1.79175 1.79519 1.93478 1.90804 1.87883 1.92338 1.91837 1.89957 1.93601 1.88287 1.80815 1.96261 1.96134 1.90516 2.09448 1.97643 2.21201 2.10361 2.10548 2.07219 2.11321 2.08983 2.07965 2.11059 2.08821 2.08409 2.08686 2.13015 2.06084 2.07631 2.10875 2.09793 2.07774 2.10676 2.09856 1.92572 2.14570 2.21177 2.08709 2.07527 2.12065 2.11272 2.06923 2.10121 2.08101 2.08610 2.11596 2.07512 2.09811 2.10995 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12268 2.15656 1.11344 -1.04324 -3.06165 0.57172 -2.54666 -3.03086 -0.01843 1.15329 -0.97042 -3.03120 -1.83031 2.32916 0.26838 0.02223 -3.12147 3.02007 -0.12363 -3.04208 0.07290 -2.12275 1.13178 0.00933 -3.13686 -0.01530 3.12850 0.00347 -3.13342 1.16897 -1.94754 -2.99952 0.16716 -0.90601 2.26067 1.22321 -1.85101 -2.94975 0.25922 -0.79169 2.41728 -3.05869 0.04896 0.01679 3.12444 3.05534 -0.05970 -0.02007 -3.13511 0.00487 3.12489 -3.10298 0.01704 0.00162 -3.12315 3.11672 -0.00806 0.11387 -3.04803 -3.13619 -0.01491 3.03519 -0.11382 0.00492 3.13910 3.10136 -0.02405 -0.01879 3.13898 -3.10452 0.02085 0.02034 -3.13748 3.13799 -0.00604 0.01657 -3.12746 0.00307 -3.14154 -3.13098 0.00760 3.13425 -0.00819 -0.00489 3.13586 3.13927 -0.00147 0.00070 -3.14005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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3.32087 3.50921 3.37458 2.56919 2.74875 2.55577 2.39074 2.64862 2.49723 2.49308 2.57444 2.88817 2.05975 2.06410 2.84081 2.05671 2.06264 2.64436 2.63989 2.62488 2.04961 2.63308 2.04648 2.65430 2.64962 2.63176 2.04517 2.62518 2.04536 2.03933 2.62642 2.62785 2.04563 2.62901 2.04306 2.62807 2.04506 2.03909 1.74117 2.10775 1.90792 2.25873 2.18409 1.79177 1.79517 1.93480 1.90807 1.87881 1.92337 1.91837 1.89956 1.93599 1.88287 1.80816 1.96260 1.96134 1.90516 2.09448 1.97642 2.21201 2.10361 2.10547 2.07219 2.11321 2.08983 2.07965 2.11059 2.08821 2.08408 2.08685 2.13017 2.06084 2.07631 2.10875 2.09792 2.07774 2.10676 2.09857 1.92574 2.14568 2.21175 2.08708 2.07527 2.12066 2.11272 2.06924 2.10121 2.08101 2.08610 2.11596 2.07511 2.09811 2.10996 2.08369 2.10046 2.09903 2.07854 2.09140 2.11325 2.00393 2.12270 2.15654 1.11352 -1.04315 -3.06157 0.57159 -2.54681 -3.03078 -0.01846 1.15309 -0.97064 -3.03142 -1.83037 2.32909 0.26830 0.02226 -3.12147 3.01997 -0.12375 -3.04199 0.07302 -2.12305 1.13149 0.00935 -3.13689 -0.01531 3.12851 0.00346 -3.13338 1.16893 -1.94760 -2.99952 0.16713 -0.90603 2.26062 1.22327 -1.85095 -2.94969 0.25927 -0.79163 2.41733 -3.05868 0.04898 0.01681 3.12447 3.05531 -0.05972 -0.02011 -3.13514 0.00487 3.12491 -3.10299 0.01705 0.00165 -3.12315 3.11674 -0.00805 0.11389 -3.04804 -3.13619 -0.01493 3.03519 -0.11378 0.00493 3.13915 3.10137 -0.02407 -0.01880 3.13894 -3.10454 0.02085 0.02033 -3.13746 3.13797 -0.00605 0.01658 -3.12745 0.00307 -3.14155 -3.13101 0.00756 3.13425 -0.00818 -0.00489 3.13587 3.13927 -0.00148 0.00069 -3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001063 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.001898e-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 1.7535 1.76 1.7573 1.857 1.7858 1.3596 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5283 1.09 1.0923 1.5033 1.0884 1.0915 1.3993 1.397 1.389 1.0846 1.3934 1.083 1.4046 1.4021 1.3927 1.0823 1.3892 1.0824 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 99.7602 120.7639 109.317 129.4164 125.1384 102.6597 102.8568 110.8547 109.3229 107.6491 110.2014 109.9147 108.8373 110.9249 107.8806 103.5992 112.4491 112.3764 109.1577 120.0048 113.241 126.7389 120.5277 120.6349 118.7275 121.0783 119.7385 119.1551 120.9278 119.6456 119.4093 119.5681 122.0488 118.0777 118.9636 120.8225 120.2023 119.0458 120.7083 120.2388 110.3354 122.9396 126.7249 119.5815 118.9044 121.504 121.0498 118.5582 120.3906 119.233 119.5248 121.2358 118.8957 120.2128 120.8913 119.3867 120.3473 120.2658 119.0917 119.8285 121.0798 114.8169 121.6209 123.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.7953 -59.773 -175.4194 32.7571 -145.913 -173.6556 -1.0557 66.0789 -55.6008 -173.6752 -104.8691 133.4512 15.3768 1.2736 -178.8472 173.0372 -7.0835 -174.2983 4.1768 -121.6243 64.8463 0.5344 -179.7291 -0.8766 179.2498 0.1987 -179.532 66.9773 -111.5856 -171.8597 9.5774 -51.9104 129.5267 70.0846 -106.055 -169.0083 14.8521 -45.3603 138.5002 -175.2503 2.8053 0.962 179.0175 175.0579 -3.4206 -1.1502 -179.6287 0.279 179.043 -177.7877 0.9763 0.0931 -178.9436 178.5751 -0.4616 6.5244 -174.6392 -179.6906 -0.8542 173.9035 -6.5213 0.2817 179.8569 177.695 -1.3781 -1.0768 179.8501 -177.876 1.1944 1.1653 -179.7642 179.7933 -0.346 0.9492 -179.1901 0.1757 -179.9972 -179.3918 0.4354 179.5795 -0.469 -0.2802 179.6714 179.8672 -0.084 0.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0475161517 0.000000 9.478522 0.000000 5.423873 9.317562 0.000000 4.712527 7.007092 8.528470 0.000000 4.834319 7.955478 7.836808 3.022214 0.000000 3.083235 6.516309 5.958716 2.654991 3.607781 0.000000 5.786350 7.113410 7.934181 3.600209 1.360045 4.032565 0.000000 6.895015 8.877456 9.888408 4.255965 2.196484 5.644130 2.274252 0.000000 3.415727 7.916960 6.745451 2.780578 1.445767 2.489158 2.432408 3.608307 0.000000 5.317799 6.060727 8.657151 1.849450 4.670253 2.847879 4.971373 5.943965 4.217414 0.000000 3.370251 6.958144 6.807531 1.774122 2.484925 1.272259 3.120714 4.452670 1.528913 2.783074 0.000000 6.064024 4.552383 8.431918 2.816465 5.029961 3.133107 4.931842 6.270156 4.703867 1.508352 3.320240 0.000000 7.198876 4.022436 9.343076 3.378448 5.221583 4.202215 4.840079 6.027798 5.272307 2.529016 4.121611 1.400306 0.000000 5.982879 4.024068 7.567963 3.845083 5.717049 3.104786 5.558512 7.219210 5.158140 2.525619 3.770285 1.399339 2.408552 0.000000 2.746739 6.871232 4.561517 3.995274 4.180063 1.400706 4.514947 6.341647 2.937942 4.196661 2.360907 4.259765 5.285100 3.860865 0.000000 8.108525 2.730332 9.479238 4.648698 6.040509 5.029754 5.390574 6.780477 6.150692 3.814525 5.104708 2.431987 1.392603 2.791821 5.873742 0.000000 7.045133 2.729424 7.722224 5.003299 6.480343 4.152070 6.052090 7.869732 6.055801 3.813613 4.826327 2.432087 2.790599 1.394943 4.625838 2.428121 0.000000 5.658923 8.939361 9.077545 3.503074 1.355505 4.735804 2.220962 1.320280 2.538286 5.309198 3.505881 5.850229 5.905805 6.733064 5.425601 6.814342 7.551444 0.000000 1.759326 8.233131 4.015696 4.850539 4.762011 2.474208 5.339020 6.954937 3.372706 5.217086 3.193069 5.521590 6.608739 5.141012 1.406449 7.265003 5.952537 5.893395 0.000000 4.037440 6.044227 4.021722 4.882229 4.867381 2.411333 4.821961 6.918739 3.876573 4.855434 3.360838 4.468615 5.330331 3.761985 1.405685 5.582258 4.099978 6.201932 2.406767 0.000000 8.027621 1.759129 8.709851 5.318669 6.612535 4.994738 5.963486 7.659460 6.490063 4.301607 5.391673 2.793259 2.402584 2.403773 5.575509 1.395181 1.393680 7.574642 6.962822 5.023724 0.000000 2.715600 8.811203 2.721358 6.207202 5.812061 3.743979 6.262131 7.978704 4.505084 6.510717 4.506005 6.659202 7.714666 6.086965 2.445391 8.210960 6.694293 6.970707 1.394514 2.791969 7.738558 0.000000 4.544805 6.790363 2.732762 6.224813 5.885446 3.696615 5.808872 7.932399 4.884336 6.219165 4.618568 5.805613 6.638087 4.967176 2.438402 6.750128 5.103179 7.221837 2.785655 1.389550 6.035401 2.426436 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3.056894 2.139804 4.603029 3.171611 6.217247 3.383295 1.084883 3.989733 3.876682 2.155352 3.393731 5.864869 3.683851 5.006289 4.441512 5.569401 5.344951 2.973591 5.473141 3.205074 6.862086 0.000000 2.842912 9.887666 2.868255 6.955957 6.472264 4.622776 7.043718 8.601595 5.150572 7.336834 5.288823 7.612672 8.702834 7.077410 3.422945 9.254857 7.735772 7.530783 2.153240 3.874747 8.803227 1.082795 3.410174 2.157875 8.274678 4.447970 5.066675 6.719568 8.324110 9.276145 6.347867 10.180541 7.614315 7.603077 4.959412 0.000000 5.628472 6.478216 2.873017 6.994521 6.595787 4.563882 6.324353 8.532509 5.737661 6.885554 5.467385 6.263812 6.964460 5.316202 3.420571 6.859227 5.163893 7.946531 3.869381 2.153862 6.001867 3.405526 1.083748 2.154467 7.593229 4.909010 6.436623 6.635998 7.965236 7.817176 5.000922 7.646776 4.734966 8.551352 2.494776 4.302618 0.000000 7.858227 7.599538 9.757499 5.047205 3.129365 6.004786 2.102666 2.154424 4.458237 6.341493 5.068387 6.143556 5.584010 6.929565 6.556169 5.904001 7.202045 3.136049 7.432076 6.695712 6.718720 8.302470 7.629571 8.377389 1.081034 4.720008 5.198456 7.143931 6.790691 5.213979 7.559811 5.829209 8.006835 4.168381 6.299245 9.082841 7.974488 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1619962 0.1201687 0.0862154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.206133 0.000000 5.421540 8.770163 0.000000 4.995163 6.832158 8.534352 0.000000 5.965241 5.864758 7.444583 3.219101 0.000000 2.981651 6.536210 5.950604 2.655010 3.427220 0.000000 6.333326 4.664990 6.972148 3.941789 1.359566 3.650036 0.000000 8.097993 5.383848 9.166984 4.498577 2.193114 5.366068 2.261299 0.000000 4.656871 6.799051 6.836623 2.771067 1.454568 2.499908 2.446887 3.609752 0.000000 5.307780 6.044342 8.607680 1.856996 4.348009 2.940723 4.547193 5.360851 4.109542 0.000000 3.859073 6.539937 6.819122 1.785779 2.456512 1.265118 3.051161 4.390046 1.528348 2.786000 0.000000 5.993563 4.545263 8.295609 2.775303 4.088311 3.272804 3.849185 4.768918 4.260249 1.503286 3.187205 0.000000 7.249727 4.015015 9.239101 3.363927 4.129864 4.388188 3.813102 4.120821 4.719241 2.520929 4.001578 1.399337 0.000000 5.680452 4.019960 7.254140 3.727126 4.437008 3.134493 3.873109 5.312132 4.539895 2.520240 3.491772 1.396970 2.405998 0.000000 2.734843 6.672553 4.553545 4.002870 3.885443 1.401600 3.848287 5.891732 2.988307 4.228154 2.367728 4.267602 5.340335 3.718689 0.000000 8.080615 2.726013 9.260888 4.573372 4.498919 5.175922 3.798825 4.078253 5.352847 3.802187 4.871417 2.427809 1.389025 2.788106 5.861359 0.000000 6.698072 2.727119 7.262167 4.849773 4.781542 4.157849 3.855006 5.283575 5.192396 3.804156 4.458482 2.427718 2.785972 1.393365 4.420856 2.424016 0.000000 7.139984 6.197101 8.756800 3.635474 1.352453 4.587685 2.212248 1.319281 2.538325 4.864877 3.473055 4.618211 4.284075 5.238417 5.201725 4.619150 5.519277 0.000000 1.753497 7.929033 4.010741 4.985081 5.118496 2.424931 5.185882 7.206419 4.024701 5.212824 3.443364 5.458855 6.630861 4.867626 1.404595 7.204274 5.609689 6.425055 0.000000 4.026740 5.807760 4.021510 4.751487 3.763465 2.452764 3.287429 5.523154 3.323063 4.872455 3.113842 4.471250 5.330175 3.684504 1.402116 5.515026 3.929910 5.094856 2.406800 0.000000 7.818813 1.759995 8.316552 5.179010 4.789602 5.057903 3.798032 4.685607 5.545400 4.286504 5.043732 2.785857 2.396340 2.398092 5.443113 1.392668 1.389186 5.215536 6.735752 4.870104 0.000000 2.713365 8.399109 2.720485 6.311475 6.012538 3.705852 5.906149 8.040963 5.035766 6.481819 4.687737 6.554026 7.683896 5.766814 2.438194 8.083400 6.272663 7.353293 1.389843 2.791346 7.429470 0.000000 4.534307 6.413667 2.730116 6.126502 4.905506 3.720570 4.324275 6.566968 4.493977 6.205159 4.449072 5.746386 6.582401 4.795236 2.431256 6.607145 4.809786 6.220132 2.780878 1.390595 5.773110 2.422223 0.000000 4.005677 7.710096 1.757323 6.781805 5.909960 4.193887 5.534066 7.749288 5.218068 6.890247 5.079560 6.659862 7.647279 5.719778 2.796231 7.808325 5.914583 7.252172 2.394955 2.401209 6.996507 1.391214 1.390717 0.000000 7.608172 4.324988 8.121833 4.588779 2.093374 4.831422 1.321474 1.362332 3.486450 5.131323 4.115338 4.277818 3.785936 4.485305 5.143496 3.493363 4.241606 2.096737 6.497720 4.536256 3.728277 7.208802 5.495128 6.765145 0.000000 4.352414 7.068785 5.920059 3.724376 2.086391 2.666935 2.714480 4.228648 1.089974 4.888158 2.162037 4.945491 5.503100 4.945612 2.609882 5.993414 5.479617 3.282987 3.487187 2.795131 5.960187 4.288591 3.747749 4.385479 3.892558 0.000000 4.980248 7.735946 7.621406 2.907648 2.066936 3.235462 3.319861 3.926355 1.092273 4.565307 2.160129 4.960181 5.343797 5.433413 3.833692 6.094200 6.172216 2.659157 4.666128 4.334503 6.452589 5.710869 5.445637 6.035443 4.148298 1.774800 0.000000 4.556903 6.552181 8.130844 2.423647 4.921111 2.651608 5.093429 6.210714 4.416990 1.088366 2.924778 2.166554 3.429350 2.653306 3.859268 4.591494 4.043495 5.632424 4.623470 4.688771 4.818517 5.889494 5.935636 6.436562 5.861189 5.029002 4.903580 0.000000 6.141191 6.577579 9.683960 2.364949 5.113289 3.975888 5.389310 5.855869 4.952255 1.091504 3.712686 2.168075 2.770705 3.346810 5.295019 4.129084 4.541786 5.404351 6.220681 5.962685 4.837491 7.513311 7.295598 7.967800 5.799687 5.818373 5.254999 1.776407 0.000000 7.725819 4.863636 10.103052 3.272544 4.335542 4.914192 4.292926 4.087491 4.945894 2.724475 4.313143 2.154121 1.084609 3.391230 6.008990 2.138615 3.870350 4.198037 7.275476 6.125666 3.377276 8.413209 7.431626 8.465940 4.112381 5.862809 5.370192 3.771331 2.626215 0.000000 4.854400 4.870291 6.617537 3.915294 4.854020 2.715605 4.394947 6.067247 4.645154 2.722349 3.441087 2.149634 3.389486 1.082953 3.157460 3.870991 2.143869 5.822495 4.104231 3.336545 3.378406 4.987871 4.364115 5.080474 5.223667 4.906742 5.535969 2.407981 3.627844 4.289271 0.000000 9.071578 2.860450 10.133517 5.278355 4.960289 6.128032 4.283028 4.035271 5.994334 4.672685 5.691309 3.410952 2.154340 3.870319 6.817039 1.082258 3.401469 4.808854 8.185141 6.409030 2.151102 9.050651 7.467942 8.719588 3.642258 6.671309 6.653023 5.546570 4.855343 2.472064 4.953166 0.000000 6.790880 2.864466 6.651289 5.697793 5.408845 4.552858 4.372249 6.022535 5.739423 4.674477 5.056615 3.410169 3.868288 2.157142 4.500386 3.402359 1.082358 6.268073 5.552013 3.818390 2.148435 5.991661 4.410810 5.480492 4.850253 5.837645 6.779344 4.730311 5.467701 4.952592 2.477914 4.291073 0.000000 7.381369 7.192289 9.459345 3.704140 2.140320 5.041004 3.239947 2.146579 2.873831 5.186927 3.819257 5.209600 4.893227 5.988321 5.770795 5.406263 6.419330 1.079166 6.889100 5.861708 6.135762 7.888565 7.007369 7.928901 3.154728 3.693735 2.560619 5.960986 5.592712 4.603864 6.520984 5.551934 7.213757 0.000000 4.876484 4.869226 4.881352 4.469045 3.122729 2.676626 2.371279 4.623258 3.097480 4.558622 3.008208 3.904705 4.548299 3.184096 2.142170 4.588674 3.224881 4.375719 3.384742 1.082498 3.966052 3.873773 2.151421 3.386882 3.543298 2.797774 4.183085 4.603750 5.617956 5.362278 3.162390 5.423953 3.250268 5.254728 0.000000 2.845593 9.435384 2.865920 7.117844 6.986587 4.570517 6.954970 9.056981 5.919943 7.297930 5.557315 7.485442 8.665200 6.713970 3.414978 9.113746 7.267395 8.312281 2.147745 3.872470 8.461483 1.081143 3.404050 2.156106 8.263584 5.160972 6.488078 6.616619 8.288986 9.371787 5.865519 10.095578 6.955638 8.783113 4.954870 0.000000 5.616475 6.074790 2.871490 6.834075 5.241217 4.598616 4.443181 6.629895 5.096913 6.865856 5.206095 6.204927 6.878898 5.189820 3.411355 6.684708 4.909431 6.475707 3.863066 2.150717 5.733136 3.400922 1.082200 2.149968 5.455394 4.358521 6.079181 6.696167 7.944455 7.770094 4.909495 7.460071 4.385385 7.348698 2.485004 4.296440 0.000000 8.326529 3.550817 8.331509 5.443536 3.133144 5.535354 2.099010 2.155373 4.469955 5.709325 4.975608 4.629278 4.003988 4.664554 5.735489 3.326806 4.097584 3.138336 7.095074 4.937204 3.368845 7.694013 5.750316 7.096670 1.079043 4.776686 5.199112 6.429527 6.356248 4.443457 5.477957 3.322964 4.603101 4.167442 3.879154 8.766956 5.530579 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156564 0.1177816 0.0996224 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= 671 670 670 670 671 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 2668.8067749850 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 -0.0467793058 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.3741921425 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 -0.0473895978 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.3470612684 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 -0.0473241015 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.0335360465 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 -0.0473807324 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.1011782842 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 -0.0473225598 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2679.0973568474 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 -0.0474222135 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2679.9567755326 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 -0.0474511940 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2681.6067851460 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 -0.0475091628 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2682.3562048002 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 -0.0475299485 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2684.2433995098 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 -0.0475879741 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.5334970704 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 -0.0477354327 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2686.6105853624 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 -0.0476539052 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2687.7113932604 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 -0.0476742578 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2694.1491570791 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 -0.0478936408 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.1818102277 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 -0.0480472387 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2709.7998031273 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 -0.0485427101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.0091642941 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 -0.0491277614 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2746.9565506811 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 -0.0507717805 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.6857105937 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 -0.0499603370 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2711.3188833872 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 -0.0486396483 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2653.8137332496 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 -0.0442093189 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2716.6497297636 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 -0.0488623328 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.3173669134 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 -0.0493870184 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.1913918909 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 -0.0529230154 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2794.3902811013 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 -0.0558575806 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.4543093304 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 -0.0521930393 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.1614325923 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 -0.0533806318 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.0247693835 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 -0.0528100801 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2773.6811720157 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 -0.0535290925 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.1219842587 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 -0.0533500405 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2770.1354359806 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 -0.0532283893 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2769.6541589813 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 -0.0534221606 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.8061538705 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 -0.0531459473 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.5672709306 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 -0.0529892501 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.9954384781 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 -0.0530059042 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.2166751147 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 -0.0530672201 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.6490316856 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 -0.0531446289 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.4050686201 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 -0.0531270199 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2767.9739957668 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 -0.0530840997 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7855577451 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 -0.0529834772 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.9059200156 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 -0.0529861880 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.8412777718 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 -0.0529807516 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7797411452 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 -0.0529748115 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= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.62359794805 -2653.69854393575 -0.074945987695 -2653.77307915570 -0.074535219952 -2653.77326899666 -0.000189840956 -2653.77402433676 -0.000755340107 -2653.77408616456 -0.000061827793 -2653.77409010168 -0.000003937123 -2653.77409036773 -0.000000266045 -2653.77409042170 -0.000000053973 -2653.77409042368 -0.000000001981 -2653.77409042435 -0.000000000674 -2653.77409042465 -0.000000000299 -2653.77409042442 0.000000000236 -2653.77409042435 0.000000000069 -2653.77409042475 -0.000000000397 -2653.77409042 15 2.646125966465e+03 -1.160746166677e+04 3.634146107461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 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. -2.43393910e-01 2.48449725e-01 9.29197300e-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 0.000104721 0.000286078 0.000033538 -0.000120002 -0.000079224 -0.000073653 0.000069861 -0.000101117 0.000031556 0.000075969 0.001162212 -0.000487077 -0.000024618 -0.000635884 0.001271225 -0.002058151 -0.003697951 0.002663844 -0.001901325 -0.005751641 0.000838387 0.000514334 0.003929380 -0.002577113 -0.000256577 0.000825705 -0.001458732 0.000580543 0.000041691 -0.000816710 0.001232394 0.003215459 -0.002611524 0.000494680 0.000678639 0.000494396 -0.000245974 0.000705749 -0.000408655 0.000464084 -0.000650654 0.000678187 -0.001174415 0.001180903 -0.000130253 -0.000124086 0.000909522 -0.000781548 0.000482816 -0.001159579 0.000719674 -0.000133155 0.000531450 -0.000083189 0.001270250 0.001512270 0.001166545 -0.000810293 -0.000175555 -0.000849682 -0.001324248 -0.001468452 -0.001427916 0.001021130 0.000135851 0.000968775 -0.000797013 -0.000452916 -0.000742394 0.001023116 -0.002283488 0.000024073 0.001298530 0.001393002 0.001932869 0.000157976 -0.000953130 -0.000053991 0.000763216 0.000483821 0.000675497 0.000316973 -0.000596603 0.001139842 -0.000640656 0.001025467 0.000375285 0.000168194 0.001164445 -0.000174913 0.000515539 -0.000265162 0.001034723 -0.000489334 0.000316986 -0.001004766 -0.000083645 -0.001108557 0.000310377 0.000668110 0.000633487 0.000824503 -0.001093524 0.000296498 -0.000404188 0.000920126 -0.000059332 0.000625949 -0.000387968 -0.000913413 -0.000574222 -0.000477576 -0.000075959 -0.001148719 0.005751641 0.001214943 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77616973278 -2653.77617467036 -0.000004937577 -2653.77617465418 0.000000016182 -2653.77617472936 -0.000000075182 -2653.77617473249 -0.000000003130 -2653.77617473345 -0.000000000955 -2653.77617473364 -0.000000000196 -2653.77617473356 0.000000000081 -2653.77617473339 0.000000000170 -2653.77617473359 -0.000000000202 -2653.77617473 10 2.646281665464e+03 -1.179460936906e+04 3.727824762528e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 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) PT331000.100S Mon Aug 30 23:09:06 2021 1.08191874e-01 1.08291845e+00 -2.24255905e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7761747 3.201E-9 3.388E-6 3.5094797,3.7354735,-7.2449532,2.383829,-4.6823662,3.8874237 C01 [X(C17H13Cl3N4S1)] -0.2423854 -0.9508502 -0.471226 -0.000000329 -0.000001717 -0.000001992 0.000000313 0.000000239 0.000000386 0.000000177 0.000001530 -0.000000404 -0.000003690 0.000010851 0.000002409 0.000001183 0.000014588 0.000003923 -0.000005221 0.000010054 -0.000000938 -0.000006258 -0.000011319 -0.000005126 0.000001731 -0.000003986 0.000007716 -0.000005500 -0.000003866 -0.000001630 -0.000002665 -0.000005571 -0.000003190 0.000004815 -0.000010633 -0.000002236 0.000000804 -0.000002575 0.000006069 0.000000347 -0.000000102 -0.000000735 0.000000254 0.000000024 -0.000002349 0.000005404 -0.000009510 -0.000001832 0.000000659 0.000000479 -0.000000674 0.000000141 0.000000537 0.000001461 0.000003863 0.000003854 -0.000000977 0.000001648 0.000003544 0.000003986 -0.000001431 0.000000791 -0.000000708 -0.000000108 -0.000000961 -0.000002051 -0.000000929 0.000000560 -0.000001805 0.000002050 -0.000000203 0.000000814 0.000001006 -0.000002065 -0.000001242 -0.000001139 0.000002685 0.000002217 0.000000282 0.000000211 -0.000001080 0.000000391 0.000001167 0.000001428 -0.000000244 0.000000218 0.000000050 -0.000000526 0.000000508 -0.000000149 0.000000055 -0.000000387 -0.000000077 0.000000990 -0.000000517 -0.000000189 0.000000593 0.000000370 -0.000000260 0.000000568 -0.000000353 -0.000000835 -0.000000613 0.000001650 0.000000560 0.000000432 0.000000612 0.000000009 0.000000649 -0.000000212 -0.000000215 -0.000000180 0.000000793 -0.000000713 0.000000480 -0.000001286 0.000000379 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-FLEROVIO PAULAPLA Optimization imibenconazole_cis CONF120 gas 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 CONF120 gas 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/gas/CONF120/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 1.7535 1.76 1.7573 1.857 1.7858 1.3596 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5283 1.09 1.0923 1.5033 1.0884 1.0915 1.3993 1.397 1.389 1.0846 1.3934 1.083 1.4046 1.4021 1.3927 1.0823 1.3892 1.0824 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 99.7602 120.7639 109.317 129.4164 125.1384 102.6597 102.8568 110.8547 109.3229 107.6491 110.2014 109.9147 108.8373 110.9249 107.8806 103.5992 112.4491 112.3764 109.1577 120.0048 113.241 126.7389 120.5277 120.6349 118.7275 121.0783 119.7385 119.1551 120.9278 119.6456 119.4093 119.5681 122.0488 118.0777 118.9636 120.8225 120.2023 119.0458 120.7083 120.2388 110.3354 122.9396 126.7249 119.5815 118.9044 121.504 121.0498 118.5582 120.3906 119.233 119.5248 121.2358 118.8957 120.2128 120.8913 119.3867 120.3473 120.2658 119.0917 119.8285 121.0798 114.8169 121.6209 123.5617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 63.7953 -59.773 -175.4194 32.7571 -145.913 -173.6556 -1.0557 66.0789 -55.6008 -173.6752 -104.8691 133.4512 15.3768 1.2736 -178.8472 173.0372 -7.0835 -174.2983 4.1768 -121.6243 64.8463 0.5344 -179.7291 -0.8766 179.2498 0.1987 -179.532 66.9773 -111.5856 -171.8597 9.5774 -51.9104 129.5267 70.0846 -106.055 -169.0083 14.8521 -45.3603 138.5002 -175.2503 2.8053 0.962 179.0175 175.0579 -3.4206 -1.1502 -179.6287 0.279 179.043 -177.7877 0.9763 0.0931 -178.9436 178.5751 -0.4616 6.5244 -174.6392 -179.6906 -0.8542 173.9035 -6.5213 0.2817 179.8569 177.695 -1.3781 -1.0768 179.8501 -177.876 1.1944 1.1653 -179.7642 179.7933 -0.346 0.9492 -179.1901 0.1757 -179.9972 -179.3918 0.4354 179.5795 -0.469 -0.2802 179.6714 179.8672 -0.084 0.0399 -179.9114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00151 0.00445 0.00584 0.00675 0.01022 0.01310 0.01610 0.01648 0.01714 0.01745 0.01791 0.01883 0.02052 0.02200 0.02227 0.02268 0.02399 0.02455 0.02507 0.02548 0.02649 0.02795 0.02842 0.02907 0.02961 0.03196 0.03715 0.04349 0.04992 0.05314 0.05507 0.06112 0.06935 0.07235 0.07770 0.08659 0.08998 0.10877 0.11300 0.11311 0.11581 0.11659 0.11741 0.11869 0.12402 0.12598 0.12648 0.13331 0.14920 0.15871 0.15916 0.16034 0.16482 0.17072 0.18089 0.18269 0.18530 0.19079 0.19279 0.19354 0.20014 0.20670 0.21108 0.21698 0.23222 0.23846 0.25353 0.25442 0.25767 0.25796 0.26788 0.29321 0.30954 0.31257 0.32009 0.32978 0.33719 0.33874 0.34633 0.34797 0.35473 0.35573 0.35938 0.35971 0.36069 0.36136 0.36186 0.36457 0.36870 0.37020 0.37814 0.41085 0.41367 0.41370 0.42167 0.42892 0.45310 0.45953 0.46358 0.46539 0.46546 0.50175 0.50738 0.50911 0.52447 0.60087 0.62117 0.79794 Angle between quadratic step and forces= 71.29 degrees. 1 2 0.00033606 0.00000004 0.00000002 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 3.31363 3.32591 3.32086 3.50921 3.37463 2.56921 2.74873 2.55577 2.39073 2.64864 2.49722 2.49308 2.57444 2.88816 2.05975 2.06410 2.84080 2.05671 2.06264 2.64436 2.63989 2.62488 2.04961 2.63308 2.04648 2.65430 2.64962 2.63176 2.04517 2.62518 2.04536 2.03933 2.62642 2.62784 2.04562 2.62901 2.04306 2.62807 2.04506 2.03910 1.74114 2.10773 1.90794 2.25874 2.18408 1.79175 1.79519 1.93478 1.90804 1.87883 1.92338 1.91837 1.89957 1.93601 1.88287 1.80815 1.96261 1.96134 1.90516 2.09448 1.97643 2.21201 2.10361 2.10548 2.07219 2.11321 2.08983 2.07965 2.11059 2.08821 2.08409 2.08686 2.13015 2.06084 2.07631 2.10875 2.09793 2.07774 2.10676 2.09856 1.92572 2.14570 2.21177 2.08709 2.07527 2.12065 2.11272 2.06923 2.10121 2.08101 2.08610 2.11596 2.07512 2.09811 2.10995 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12268 2.15656 1.11344 -1.04324 -3.06165 0.57172 -2.54666 -3.03086 -0.01843 1.15329 -0.97042 -3.03120 -1.83031 2.32916 0.26838 0.02223 -3.12147 3.02007 -0.12363 -3.04208 0.07290 -2.12275 1.13178 0.00933 -3.13686 -0.01530 3.12850 0.00347 -3.13342 1.16897 -1.94754 -2.99952 0.16716 -0.90601 2.26067 1.22321 -1.85101 -2.94975 0.25922 -0.79169 2.41728 -3.05869 0.04896 0.01679 3.12444 3.05534 -0.05970 -0.02007 -3.13511 0.00487 3.12489 -3.10298 0.01704 0.00162 -3.12315 3.11672 -0.00806 0.11387 -3.04803 -3.13619 -0.01491 3.03519 -0.11382 0.00492 3.13910 3.10136 -0.02405 -0.01879 3.13898 -3.10452 0.02085 0.02034 -3.13748 3.13799 -0.00604 0.01657 -3.12746 0.00307 -3.14154 -3.13098 0.00760 3.13425 -0.00819 -0.00489 3.13586 3.13927 -0.00147 0.00070 -3.14005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00010 0.00012 0.00011 -0.00021 -0.00023 0.00006 -0.00002 -0.00018 -0.00018 -0.00018 -0.00008 -0.00008 -0.00008 0.00003 -0.00000 -0.00006 -0.00009 0.00006 0.00008 -0.00029 -0.00028 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00005 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00005 0.00002 0.00006 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00007 -0.00004 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00003 -0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00010 0.00012 0.00011 -0.00021 -0.00023 0.00006 -0.00002 -0.00018 -0.00018 -0.00018 -0.00008 -0.00008 -0.00008 0.00003 -0.00000 -0.00006 -0.00009 0.00006 0.00008 -0.00029 -0.00028 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00005 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00005 0.00002 0.00006 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 3.31364 3.32591 3.32087 3.50919 3.37456 2.56917 2.74875 2.55577 2.39074 2.64860 2.49723 2.49308 2.57444 2.88818 2.05975 2.06409 2.84081 2.05672 2.06264 2.64436 2.63990 2.62488 2.04961 2.63308 2.04648 2.65431 2.64962 2.63176 2.04517 2.62518 2.04536 2.03933 2.62642 2.62784 2.04563 2.62901 2.04306 2.62808 2.04506 2.03909 1.74118 2.10776 1.90793 2.25871 2.18412 1.79176 1.79518 1.93479 1.90806 1.87881 1.92336 1.91838 1.89957 1.93599 1.88287 1.80816 1.96260 1.96135 1.90516 2.09449 1.97642 2.21201 2.10362 2.10546 2.07219 2.11321 2.08983 2.07965 2.11059 2.08821 2.08408 2.08685 2.13018 2.06083 2.07631 2.10876 2.09792 2.07774 2.10676 2.09857 1.92573 2.14569 2.21177 2.08708 2.07527 2.12066 2.11272 2.06923 2.10121 2.08101 2.08610 2.11596 2.07511 2.09811 2.10996 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12270 2.15655 1.11354 -1.04311 -3.06153 0.57150 -2.54689 -3.03080 -0.01845 1.15311 -0.97060 -3.03139 -1.83039 2.32908 0.26829 0.02225 -3.12147 3.02001 -0.12372 -3.04202 0.07298 -2.12304 1.13150 0.00934 -3.13687 -0.01532 3.12851 0.00347 -3.13340 1.16897 -1.94756 -2.99950 0.16715 -0.90600 2.26066 1.22326 -1.85097 -2.94972 0.25924 -0.79165 2.41731 -3.05867 0.04900 0.01682 3.12449 3.05530 -0.05973 -0.02011 -3.13515 0.00487 3.12492 -3.10299 0.01705 0.00165 -3.12315 3.11675 -0.00805 0.11386 -3.04805 -3.13621 -0.01494 3.03520 -0.11377 0.00494 3.13916 3.10136 -0.02408 -0.01882 3.13893 -3.10453 0.02086 0.02034 -3.13745 3.13799 -0.00604 0.01658 -3.12745 0.00307 -3.14155 -3.13102 0.00756 3.13426 -0.00817 -0.00488 3.13587 3.13926 -0.00148 0.00069 -3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001433 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.326970e-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 1.7535 1.76 1.7573 1.857 1.7858 1.3596 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5283 1.09 1.0923 1.5033 1.0884 1.0915 1.3993 1.397 1.389 1.0846 1.3934 1.083 1.4046 1.4021 1.3927 1.0823 1.3892 1.0824 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 99.7602 120.7639 109.317 129.4164 125.1384 102.6597 102.8568 110.8547 109.3229 107.6491 110.2014 109.9147 108.8373 110.9249 107.8806 103.5992 112.4491 112.3764 109.1577 120.0048 113.241 126.7389 120.5277 120.6349 118.7275 121.0783 119.7385 119.1551 120.9278 119.6456 119.4093 119.5681 122.0488 118.0777 118.9636 120.8225 120.2023 119.0458 120.7083 120.2388 110.3354 122.9396 126.7249 119.5815 118.9044 121.504 121.0498 118.5582 120.3906 119.233 119.5248 121.2358 118.8957 120.2128 120.8913 119.3867 120.3473 120.2658 119.0917 119.8285 121.0798 114.8169 121.6209 123.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.7953 -59.773 -175.4194 32.7571 -145.913 -173.6556 -1.0557 66.0789 -55.6008 -173.6752 -104.8691 133.4512 15.3768 1.2736 -178.8472 173.0372 -7.0835 -174.2983 4.1768 -121.6243 64.8463 0.5344 -179.7291 -0.8766 179.2498 0.1987 -179.532 66.9773 -111.5856 -171.8597 9.5774 -51.9104 129.5267 70.0846 -106.055 -169.0083 14.8521 -45.3603 138.5002 -175.2503 2.8053 0.962 179.0175 175.0579 -3.4206 -1.1502 -179.6287 0.279 179.043 -177.7877 0.9763 0.0931 -178.9436 178.5751 -0.4616 6.5244 -174.6392 -179.6906 -0.8542 173.9035 -6.5213 0.2817 179.8569 177.695 -1.3781 -1.0768 179.8501 -177.876 1.1944 1.1653 -179.7642 179.7933 -0.346 0.9492 -179.1901 0.1757 -179.9972 -179.3918 0.4354 179.5795 -0.469 -0.2802 179.6714 179.8672 -0.084 0.0399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2766.7797411452 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 -0.0529748115 0.000000 9.206133 0.000000 5.421540 8.770163 0.000000 4.995163 6.832158 8.534352 0.000000 5.965241 5.864758 7.444583 3.219101 0.000000 2.981651 6.536210 5.950604 2.655010 3.427220 0.000000 6.333326 4.664990 6.972148 3.941789 1.359566 3.650036 0.000000 8.097993 5.383848 9.166984 4.498577 2.193114 5.366068 2.261299 0.000000 4.656871 6.799051 6.836623 2.771067 1.454568 2.499908 2.446887 3.609752 0.000000 5.307780 6.044342 8.607680 1.856996 4.348009 2.940723 4.547193 5.360851 4.109542 0.000000 3.859073 6.539937 6.819122 1.785779 2.456512 1.265118 3.051161 4.390046 1.528348 2.786000 0.000000 5.993563 4.545263 8.295609 2.775303 4.088311 3.272804 3.849185 4.768918 4.260249 1.503286 3.187205 0.000000 7.249727 4.015015 9.239101 3.363927 4.129864 4.388188 3.813102 4.120821 4.719241 2.520929 4.001578 1.399337 0.000000 5.680452 4.019960 7.254140 3.727126 4.437008 3.134493 3.873109 5.312132 4.539895 2.520240 3.491772 1.396970 2.405998 0.000000 2.734843 6.672553 4.553545 4.002870 3.885443 1.401600 3.848287 5.891732 2.988307 4.228154 2.367728 4.267602 5.340335 3.718689 0.000000 8.080615 2.726013 9.260888 4.573372 4.498919 5.175922 3.798825 4.078253 5.352847 3.802187 4.871417 2.427809 1.389025 2.788106 5.861359 0.000000 6.698072 2.727119 7.262167 4.849773 4.781542 4.157849 3.855006 5.283575 5.192396 3.804156 4.458482 2.427718 2.785972 1.393365 4.420856 2.424016 0.000000 7.139984 6.197101 8.756800 3.635474 1.352453 4.587685 2.212248 1.319281 2.538325 4.864877 3.473055 4.618211 4.284075 5.238417 5.201725 4.619150 5.519277 0.000000 1.753497 7.929033 4.010741 4.985081 5.118496 2.424931 5.185882 7.206419 4.024701 5.212824 3.443364 5.458855 6.630861 4.867626 1.404595 7.204274 5.609689 6.425055 0.000000 4.026740 5.807760 4.021510 4.751487 3.763465 2.452764 3.287429 5.523154 3.323063 4.872455 3.113842 4.471250 5.330175 3.684504 1.402116 5.515026 3.929910 5.094856 2.406800 0.000000 7.818813 1.759995 8.316552 5.179010 4.789602 5.057903 3.798032 4.685607 5.545400 4.286504 5.043732 2.785857 2.396340 2.398092 5.443113 1.392668 1.389186 5.215536 6.735752 4.870104 0.000000 2.713365 8.399109 2.720485 6.311475 6.012538 3.705852 5.906149 8.040963 5.035766 6.481819 4.687737 6.554026 7.683896 5.766814 2.438194 8.083400 6.272663 7.353293 1.389843 2.791346 7.429470 0.000000 4.534307 6.413667 2.730116 6.126502 4.905506 3.720570 4.324275 6.566968 4.493977 6.205159 4.449072 5.746386 6.582401 4.795236 2.431256 6.607145 4.809786 6.220132 2.780878 1.390595 5.773110 2.422223 0.000000 4.005677 7.710096 1.757323 6.781805 5.909960 4.193887 5.534066 7.749288 5.218068 6.890247 5.079560 6.659862 7.647279 5.719778 2.796231 7.808325 5.914583 7.252172 2.394955 2.401209 6.996507 1.391214 1.390717 0.000000 7.608172 4.324988 8.121833 4.588779 2.093374 4.831422 1.321474 1.362332 3.486450 5.131323 4.115338 4.277818 3.785936 4.485305 5.143496 3.493363 4.241606 2.096737 6.497720 4.536256 3.728277 7.208802 5.495128 6.765145 0.000000 4.352414 7.068785 5.920059 3.724376 2.086391 2.666935 2.714480 4.228648 1.089974 4.888158 2.162037 4.945491 5.503100 4.945612 2.609882 5.993414 5.479617 3.282987 3.487187 2.795131 5.960187 4.288591 3.747749 4.385479 3.892558 0.000000 4.980248 7.735946 7.621406 2.907648 2.066936 3.235462 3.319861 3.926355 1.092273 4.565307 2.160129 4.960181 5.343797 5.433413 3.833692 6.094200 6.172216 2.659157 4.666128 4.334503 6.452589 5.710869 5.445637 6.035443 4.148298 1.774800 0.000000 4.556903 6.552181 8.130844 2.423647 4.921111 2.651608 5.093429 6.210714 4.416990 1.088366 2.924778 2.166554 3.429350 2.653306 3.859268 4.591494 4.043495 5.632424 4.623470 4.688771 4.818517 5.889494 5.935636 6.436562 5.861189 5.029002 4.903580 0.000000 6.141191 6.577579 9.683960 2.364949 5.113289 3.975888 5.389310 5.855869 4.952255 1.091504 3.712686 2.168075 2.770705 3.346810 5.295019 4.129084 4.541786 5.404351 6.220681 5.962685 4.837491 7.513311 7.295598 7.967800 5.799687 5.818373 5.254999 1.776407 0.000000 7.725819 4.863636 10.103052 3.272544 4.335542 4.914192 4.292926 4.087491 4.945894 2.724475 4.313143 2.154121 1.084609 3.391230 6.008990 2.138615 3.870350 4.198037 7.275476 6.125666 3.377276 8.413209 7.431626 8.465940 4.112381 5.862809 5.370192 3.771331 2.626215 0.000000 4.854400 4.870291 6.617537 3.915294 4.854020 2.715605 4.394947 6.067247 4.645154 2.722349 3.441087 2.149634 3.389486 1.082953 3.157460 3.870991 2.143869 5.822495 4.104231 3.336545 3.378406 4.987871 4.364115 5.080474 5.223667 4.906742 5.535969 2.407981 3.627844 4.289271 0.000000 9.071578 2.860450 10.133517 5.278355 4.960289 6.128032 4.283028 4.035271 5.994334 4.672685 5.691309 3.410952 2.154340 3.870319 6.817039 1.082258 3.401469 4.808854 8.185141 6.409030 2.151102 9.050651 7.467942 8.719588 3.642258 6.671309 6.653023 5.546570 4.855343 2.472064 4.953166 0.000000 6.790880 2.864466 6.651289 5.697793 5.408845 4.552858 4.372249 6.022535 5.739423 4.674477 5.056615 3.410169 3.868288 2.157142 4.500386 3.402359 1.082358 6.268073 5.552013 3.818390 2.148435 5.991661 4.410810 5.480492 4.850253 5.837645 6.779344 4.730311 5.467701 4.952592 2.477914 4.291073 0.000000 7.381369 7.192289 9.459345 3.704140 2.140320 5.041004 3.239947 2.146579 2.873831 5.186927 3.819257 5.209600 4.893227 5.988321 5.770795 5.406263 6.419330 1.079166 6.889100 5.861708 6.135762 7.888565 7.007369 7.928901 3.154728 3.693735 2.560619 5.960986 5.592712 4.603864 6.520984 5.551934 7.213757 0.000000 4.876484 4.869226 4.881352 4.469045 3.122729 2.676626 2.371279 4.623258 3.097480 4.558622 3.008208 3.904705 4.548299 3.184096 2.142170 4.588674 3.224881 4.375719 3.384742 1.082498 3.966052 3.873773 2.151421 3.386882 3.543298 2.797774 4.183085 4.603750 5.617956 5.362278 3.162390 5.423953 3.250268 5.254728 0.000000 2.845593 9.435384 2.865920 7.117844 6.986587 4.570517 6.954970 9.056981 5.919943 7.297930 5.557315 7.485442 8.665200 6.713970 3.414978 9.113746 7.267395 8.312281 2.147745 3.872470 8.461483 1.081143 3.404050 2.156106 8.263584 5.160972 6.488078 6.616619 8.288986 9.371787 5.865519 10.095578 6.955638 8.783113 4.954870 0.000000 5.616475 6.074790 2.871490 6.834075 5.241217 4.598616 4.443181 6.629895 5.096913 6.865856 5.206095 6.204927 6.878898 5.189820 3.411355 6.684708 4.909431 6.475707 3.863066 2.150717 5.733136 3.400922 1.082200 2.149968 5.455394 4.358521 6.079181 6.696167 7.944455 7.770094 4.909495 7.460071 4.385385 7.348698 2.485004 4.296440 0.000000 8.326529 3.550817 8.331509 5.443536 3.133144 5.535354 2.099010 2.155373 4.469955 5.709325 4.975608 4.629278 4.003988 4.664554 5.735489 3.326806 4.097584 3.138336 7.095074 4.937204 3.368845 7.694013 5.750316 7.096670 1.079043 4.776686 5.199112 6.429527 6.356248 4.443457 5.477957 3.322964 4.603101 4.167442 3.879154 8.766956 5.530579 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156564 0.1177816 0.0996224 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= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473343 -2653.77617473 1 2.646281665683e+03 -1.179460937095e+04 3.727824764202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 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 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= 3680501760 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= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.72% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 3.95D+02 7.36D+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= 1.04D+02 1.97D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.30D+00 7.43D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 7.67D-03 6.47D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.44D-05 5.13D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 4.35D-08 1.32D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 6.83D-11 5.32D-07. 5 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 8.88D-14 1.97D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.27D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.651 16.450 311.292 -18.432 17.779 200.629 496.379 29.797 526.562 -46.054 33.689 319.281 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT77966.600S Tue Aug 31 00:30:25 2021 1.08191736e-01 1.08291864e+00 -2.24258031e-02 3.34650643e+02 1.64496615e+01 3.11292438e+02 -1.84320858e+01 1.77793441e+01 2.00629053e+02 -1.9738 -1.1617 -0.0014 0.0003 0.0009 3.4609 14.3457 21.2379 22.7043 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 14.3230 21.2325 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-0.000000261 0.000000568 -0.000000350 -0.000000835 -0.000000610 0.000001652 0.000000563 0.000000430 0.000000615 0.000000005 0.000000648 -0.000000211 -0.000000217 -0.000000181 0.000000793 -0.000000714 0.000000483 -0.000001287 0.000000383 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 31-Aug-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 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/gas/CONF12 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF120 gas 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 2766.7797411452 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 -0.0529748115 0.000000 9.206133 0.000000 5.421540 8.770163 0.000000 4.995163 6.832158 8.534352 0.000000 5.965241 5.864758 7.444583 3.219101 0.000000 2.981651 6.536210 5.950604 2.655010 3.427220 0.000000 6.333326 4.664990 6.972148 3.941789 1.359566 3.650036 0.000000 8.097993 5.383848 9.166984 4.498577 2.193114 5.366068 2.261299 0.000000 4.656871 6.799051 6.836623 2.771067 1.454568 2.499908 2.446887 3.609752 0.000000 5.307780 6.044342 8.607680 1.856996 4.348009 2.940723 4.547193 5.360851 4.109542 0.000000 3.859073 6.539937 6.819122 1.785779 2.456512 1.265118 3.051161 4.390046 1.528348 2.786000 0.000000 5.993563 4.545263 8.295609 2.775303 4.088311 3.272804 3.849185 4.768918 4.260249 1.503286 3.187205 0.000000 7.249727 4.015015 9.239101 3.363927 4.129864 4.388188 3.813102 4.120821 4.719241 2.520929 4.001578 1.399337 0.000000 5.680452 4.019960 7.254140 3.727126 4.437008 3.134493 3.873109 5.312132 4.539895 2.520240 3.491772 1.396970 2.405998 0.000000 2.734843 6.672553 4.553545 4.002870 3.885443 1.401600 3.848287 5.891732 2.988307 4.228154 2.367728 4.267602 5.340335 3.718689 0.000000 8.080615 2.726013 9.260888 4.573372 4.498919 5.175922 3.798825 4.078253 5.352847 3.802187 4.871417 2.427809 1.389025 2.788106 5.861359 0.000000 6.698072 2.727119 7.262167 4.849773 4.781542 4.157849 3.855006 5.283575 5.192396 3.804156 4.458482 2.427718 2.785972 1.393365 4.420856 2.424016 0.000000 7.139984 6.197101 8.756800 3.635474 1.352453 4.587685 2.212248 1.319281 2.538325 4.864877 3.473055 4.618211 4.284075 5.238417 5.201725 4.619150 5.519277 0.000000 1.753497 7.929033 4.010741 4.985081 5.118496 2.424931 5.185882 7.206419 4.024701 5.212824 3.443364 5.458855 6.630861 4.867626 1.404595 7.204274 5.609689 6.425055 0.000000 4.026740 5.807760 4.021510 4.751487 3.763465 2.452764 3.287429 5.523154 3.323063 4.872455 3.113842 4.471250 5.330175 3.684504 1.402116 5.515026 3.929910 5.094856 2.406800 0.000000 7.818813 1.759995 8.316552 5.179010 4.789602 5.057903 3.798032 4.685607 5.545400 4.286504 5.043732 2.785857 2.396340 2.398092 5.443113 1.392668 1.389186 5.215536 6.735752 4.870104 0.000000 2.713365 8.399109 2.720485 6.311475 6.012538 3.705852 5.906149 8.040963 5.035766 6.481819 4.687737 6.554026 7.683896 5.766814 2.438194 8.083400 6.272663 7.353293 1.389843 2.791346 7.429470 0.000000 4.534307 6.413667 2.730116 6.126502 4.905506 3.720570 4.324275 6.566968 4.493977 6.205159 4.449072 5.746386 6.582401 4.795236 2.431256 6.607145 4.809786 6.220132 2.780878 1.390595 5.773110 2.422223 0.000000 4.005677 7.710096 1.757323 6.781805 5.909960 4.193887 5.534066 7.749288 5.218068 6.890247 5.079560 6.659862 7.647279 5.719778 2.796231 7.808325 5.914583 7.252172 2.394955 2.401209 6.996507 1.391214 1.390717 0.000000 7.608172 4.324988 8.121833 4.588779 2.093374 4.831422 1.321474 1.362332 3.486450 5.131323 4.115338 4.277818 3.785936 4.485305 5.143496 3.493363 4.241606 2.096737 6.497720 4.536256 3.728277 7.208802 5.495128 6.765145 0.000000 4.352414 7.068785 5.920059 3.724376 2.086391 2.666935 2.714480 4.228648 1.089974 4.888158 2.162037 4.945491 5.503100 4.945612 2.609882 5.993414 5.479617 3.282987 3.487187 2.795131 5.960187 4.288591 3.747749 4.385479 3.892558 0.000000 4.980248 7.735946 7.621406 2.907648 2.066936 3.235462 3.319861 3.926355 1.092273 4.565307 2.160129 4.960181 5.343797 5.433413 3.833692 6.094200 6.172216 2.659157 4.666128 4.334503 6.452589 5.710869 5.445637 6.035443 4.148298 1.774800 0.000000 4.556903 6.552181 8.130844 2.423647 4.921111 2.651608 5.093429 6.210714 4.416990 1.088366 2.924778 2.166554 3.429350 2.653306 3.859268 4.591494 4.043495 5.632424 4.623470 4.688771 4.818517 5.889494 5.935636 6.436562 5.861189 5.029002 4.903580 0.000000 6.141191 6.577579 9.683960 2.364949 5.113289 3.975888 5.389310 5.855869 4.952255 1.091504 3.712686 2.168075 2.770705 3.346810 5.295019 4.129084 4.541786 5.404351 6.220681 5.962685 4.837491 7.513311 7.295598 7.967800 5.799687 5.818373 5.254999 1.776407 0.000000 7.725819 4.863636 10.103052 3.272544 4.335542 4.914192 4.292926 4.087491 4.945894 2.724475 4.313143 2.154121 1.084609 3.391230 6.008990 2.138615 3.870350 4.198037 7.275476 6.125666 3.377276 8.413209 7.431626 8.465940 4.112381 5.862809 5.370192 3.771331 2.626215 0.000000 4.854400 4.870291 6.617537 3.915294 4.854020 2.715605 4.394947 6.067247 4.645154 2.722349 3.441087 2.149634 3.389486 1.082953 3.157460 3.870991 2.143869 5.822495 4.104231 3.336545 3.378406 4.987871 4.364115 5.080474 5.223667 4.906742 5.535969 2.407981 3.627844 4.289271 0.000000 9.071578 2.860450 10.133517 5.278355 4.960289 6.128032 4.283028 4.035271 5.994334 4.672685 5.691309 3.410952 2.154340 3.870319 6.817039 1.082258 3.401469 4.808854 8.185141 6.409030 2.151102 9.050651 7.467942 8.719588 3.642258 6.671309 6.653023 5.546570 4.855343 2.472064 4.953166 0.000000 6.790880 2.864466 6.651289 5.697793 5.408845 4.552858 4.372249 6.022535 5.739423 4.674477 5.056615 3.410169 3.868288 2.157142 4.500386 3.402359 1.082358 6.268073 5.552013 3.818390 2.148435 5.991661 4.410810 5.480492 4.850253 5.837645 6.779344 4.730311 5.467701 4.952592 2.477914 4.291073 0.000000 7.381369 7.192289 9.459345 3.704140 2.140320 5.041004 3.239947 2.146579 2.873831 5.186927 3.819257 5.209600 4.893227 5.988321 5.770795 5.406263 6.419330 1.079166 6.889100 5.861708 6.135762 7.888565 7.007369 7.928901 3.154728 3.693735 2.560619 5.960986 5.592712 4.603864 6.520984 5.551934 7.213757 0.000000 4.876484 4.869226 4.881352 4.469045 3.122729 2.676626 2.371279 4.623258 3.097480 4.558622 3.008208 3.904705 4.548299 3.184096 2.142170 4.588674 3.224881 4.375719 3.384742 1.082498 3.966052 3.873773 2.151421 3.386882 3.543298 2.797774 4.183085 4.603750 5.617956 5.362278 3.162390 5.423953 3.250268 5.254728 0.000000 2.845593 9.435384 2.865920 7.117844 6.986587 4.570517 6.954970 9.056981 5.919943 7.297930 5.557315 7.485442 8.665200 6.713970 3.414978 9.113746 7.267395 8.312281 2.147745 3.872470 8.461483 1.081143 3.404050 2.156106 8.263584 5.160972 6.488078 6.616619 8.288986 9.371787 5.865519 10.095578 6.955638 8.783113 4.954870 0.000000 5.616475 6.074790 2.871490 6.834075 5.241217 4.598616 4.443181 6.629895 5.096913 6.865856 5.206095 6.204927 6.878898 5.189820 3.411355 6.684708 4.909431 6.475707 3.863066 2.150717 5.733136 3.400922 1.082200 2.149968 5.455394 4.358521 6.079181 6.696167 7.944455 7.770094 4.909495 7.460071 4.385385 7.348698 2.485004 4.296440 0.000000 8.326529 3.550817 8.331509 5.443536 3.133144 5.535354 2.099010 2.155373 4.469955 5.709325 4.975608 4.629278 4.003988 4.664554 5.735489 3.326806 4.097584 3.138336 7.095074 4.937204 3.368845 7.694013 5.750316 7.096670 1.079043 4.776686 5.199112 6.429527 6.356248 4.443457 5.477957 3.322964 4.603101 4.167442 3.879154 8.766956 5.530579 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156564 0.1177816 0.0996224 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= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473345 -2653.77617473332 0.000000000135 -2653.77617473 2 2.646281665542e+03 -1.179460937241e+04 3.727824765802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 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. PT983.900S Tue Aug 31 00:31:30 2021 GINC-FLEROVIO PAULAPLA 31-Aug-2021 0 Wavefunction imibenconazole_cis CONF120 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=3.566e-09 Dipole=-0.2423855,-0.9508502,-0.471226 Quadrupole=3.5094805,3.7354735,-7.244954,2.3838297,-4.6823661,3.8874248 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1686917825 0.3142649313 -3.9002762438 0 3.6736167212 1.0068324485 3.1807311321 0 -3.0004539756 4.8362018849 -1.0274111714 0 0.2494835315 -3.0546345864 -1.1155677794 0 -1.1496099932 -1.9005669355 1.5439955339 0 -0.5512632617 -0.5614253896 -1.553505838 0 -0.4573093927 -0.8619636698 2.0829226668 0 -0.2080547022 -2.7201970953 3.3471672052 0 -1.794317694 -1.7715032693 0.2465128239 0 1.8573491731 -2.248396582 -1.5772855726 0 -0.7563357271 -1.600961809 -0.8622509232 0 2.3976574527 -1.4348363448 -0.43445811 0 2.8926739183 -2.0631004279 0.7137520669 0 2.341391878 -0.0393324576 -0.4649232579 0 -1.1952333516 0.6697890801 -1.3693972836 0 3.3038757415 -1.3233036503 1.8151163193 0 2.7460792126 0.7178257984 0.6325303967 0 -0.9711201501 -3.0018631438 2.3084669967 0 -1.9274274072 1.2339933002 -2.4269658098 0 -1.027188528 1.4303294198 -0.2035203259 0 3.2121657977 0.0655095451 1.7670275425 0 -2.4894234907 2.5011630271 -2.3264415064 0 -1.5738507543 2.7041935428 -0.0931320799 0 -2.301548833 3.2289551304 -1.1557582919 0 0.0815495465 -1.4019480765 3.1619690829 0 -2.4709038246 -0.9171085728 0.263362949 0 -2.3768306509 -2.6793112675 0.0743998667 0 1.6866077909 -1.6493022751 -2.469739472 0 2.5037438146 -3.0909182418 -1.8296962397 0 2.9287560409 -3.1460651569 0.761313374 0 1.9552870019 0.4621427253 -1.3436905108 0 3.6716783735 -1.8140857859 2.7068206873 0 2.6850428271 1.7982544955 0.6113847783 0 -1.40958978 -3.9587784472 2.0704411545 0 -0.4662092978 1.0021271024 0.6173000742 0 -3.0601418421 2.9099851149 -3.1486427262 0 -1.4370734846 3.281323266 0.8120580115 0 0.7041168856 -0.8282468836 3.8310059376 Gaussian 16 31-Aug-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 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/gas/CONF12 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF120 gas 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 2766.7797411452 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 -0.0529748115 0.000000 9.206133 0.000000 5.421540 8.770163 0.000000 4.995163 6.832158 8.534352 0.000000 5.965241 5.864758 7.444583 3.219101 0.000000 2.981651 6.536210 5.950604 2.655010 3.427220 0.000000 6.333326 4.664990 6.972148 3.941789 1.359566 3.650036 0.000000 8.097993 5.383848 9.166984 4.498577 2.193114 5.366068 2.261299 0.000000 4.656871 6.799051 6.836623 2.771067 1.454568 2.499908 2.446887 3.609752 0.000000 5.307780 6.044342 8.607680 1.856996 4.348009 2.940723 4.547193 5.360851 4.109542 0.000000 3.859073 6.539937 6.819122 1.785779 2.456512 1.265118 3.051161 4.390046 1.528348 2.786000 0.000000 5.993563 4.545263 8.295609 2.775303 4.088311 3.272804 3.849185 4.768918 4.260249 1.503286 3.187205 0.000000 7.249727 4.015015 9.239101 3.363927 4.129864 4.388188 3.813102 4.120821 4.719241 2.520929 4.001578 1.399337 0.000000 5.680452 4.019960 7.254140 3.727126 4.437008 3.134493 3.873109 5.312132 4.539895 2.520240 3.491772 1.396970 2.405998 0.000000 2.734843 6.672553 4.553545 4.002870 3.885443 1.401600 3.848287 5.891732 2.988307 4.228154 2.367728 4.267602 5.340335 3.718689 0.000000 8.080615 2.726013 9.260888 4.573372 4.498919 5.175922 3.798825 4.078253 5.352847 3.802187 4.871417 2.427809 1.389025 2.788106 5.861359 0.000000 6.698072 2.727119 7.262167 4.849773 4.781542 4.157849 3.855006 5.283575 5.192396 3.804156 4.458482 2.427718 2.785972 1.393365 4.420856 2.424016 0.000000 7.139984 6.197101 8.756800 3.635474 1.352453 4.587685 2.212248 1.319281 2.538325 4.864877 3.473055 4.618211 4.284075 5.238417 5.201725 4.619150 5.519277 0.000000 1.753497 7.929033 4.010741 4.985081 5.118496 2.424931 5.185882 7.206419 4.024701 5.212824 3.443364 5.458855 6.630861 4.867626 1.404595 7.204274 5.609689 6.425055 0.000000 4.026740 5.807760 4.021510 4.751487 3.763465 2.452764 3.287429 5.523154 3.323063 4.872455 3.113842 4.471250 5.330175 3.684504 1.402116 5.515026 3.929910 5.094856 2.406800 0.000000 7.818813 1.759995 8.316552 5.179010 4.789602 5.057903 3.798032 4.685607 5.545400 4.286504 5.043732 2.785857 2.396340 2.398092 5.443113 1.392668 1.389186 5.215536 6.735752 4.870104 0.000000 2.713365 8.399109 2.720485 6.311475 6.012538 3.705852 5.906149 8.040963 5.035766 6.481819 4.687737 6.554026 7.683896 5.766814 2.438194 8.083400 6.272663 7.353293 1.389843 2.791346 7.429470 0.000000 4.534307 6.413667 2.730116 6.126502 4.905506 3.720570 4.324275 6.566968 4.493977 6.205159 4.449072 5.746386 6.582401 4.795236 2.431256 6.607145 4.809786 6.220132 2.780878 1.390595 5.773110 2.422223 0.000000 4.005677 7.710096 1.757323 6.781805 5.909960 4.193887 5.534066 7.749288 5.218068 6.890247 5.079560 6.659862 7.647279 5.719778 2.796231 7.808325 5.914583 7.252172 2.394955 2.401209 6.996507 1.391214 1.390717 0.000000 7.608172 4.324988 8.121833 4.588779 2.093374 4.831422 1.321474 1.362332 3.486450 5.131323 4.115338 4.277818 3.785936 4.485305 5.143496 3.493363 4.241606 2.096737 6.497720 4.536256 3.728277 7.208802 5.495128 6.765145 0.000000 4.352414 7.068785 5.920059 3.724376 2.086391 2.666935 2.714480 4.228648 1.089974 4.888158 2.162037 4.945491 5.503100 4.945612 2.609882 5.993414 5.479617 3.282987 3.487187 2.795131 5.960187 4.288591 3.747749 4.385479 3.892558 0.000000 4.980248 7.735946 7.621406 2.907648 2.066936 3.235462 3.319861 3.926355 1.092273 4.565307 2.160129 4.960181 5.343797 5.433413 3.833692 6.094200 6.172216 2.659157 4.666128 4.334503 6.452589 5.710869 5.445637 6.035443 4.148298 1.774800 0.000000 4.556903 6.552181 8.130844 2.423647 4.921111 2.651608 5.093429 6.210714 4.416990 1.088366 2.924778 2.166554 3.429350 2.653306 3.859268 4.591494 4.043495 5.632424 4.623470 4.688771 4.818517 5.889494 5.935636 6.436562 5.861189 5.029002 4.903580 0.000000 6.141191 6.577579 9.683960 2.364949 5.113289 3.975888 5.389310 5.855869 4.952255 1.091504 3.712686 2.168075 2.770705 3.346810 5.295019 4.129084 4.541786 5.404351 6.220681 5.962685 4.837491 7.513311 7.295598 7.967800 5.799687 5.818373 5.254999 1.776407 0.000000 7.725819 4.863636 10.103052 3.272544 4.335542 4.914192 4.292926 4.087491 4.945894 2.724475 4.313143 2.154121 1.084609 3.391230 6.008990 2.138615 3.870350 4.198037 7.275476 6.125666 3.377276 8.413209 7.431626 8.465940 4.112381 5.862809 5.370192 3.771331 2.626215 0.000000 4.854400 4.870291 6.617537 3.915294 4.854020 2.715605 4.394947 6.067247 4.645154 2.722349 3.441087 2.149634 3.389486 1.082953 3.157460 3.870991 2.143869 5.822495 4.104231 3.336545 3.378406 4.987871 4.364115 5.080474 5.223667 4.906742 5.535969 2.407981 3.627844 4.289271 0.000000 9.071578 2.860450 10.133517 5.278355 4.960289 6.128032 4.283028 4.035271 5.994334 4.672685 5.691309 3.410952 2.154340 3.870319 6.817039 1.082258 3.401469 4.808854 8.185141 6.409030 2.151102 9.050651 7.467942 8.719588 3.642258 6.671309 6.653023 5.546570 4.855343 2.472064 4.953166 0.000000 6.790880 2.864466 6.651289 5.697793 5.408845 4.552858 4.372249 6.022535 5.739423 4.674477 5.056615 3.410169 3.868288 2.157142 4.500386 3.402359 1.082358 6.268073 5.552013 3.818390 2.148435 5.991661 4.410810 5.480492 4.850253 5.837645 6.779344 4.730311 5.467701 4.952592 2.477914 4.291073 0.000000 7.381369 7.192289 9.459345 3.704140 2.140320 5.041004 3.239947 2.146579 2.873831 5.186927 3.819257 5.209600 4.893227 5.988321 5.770795 5.406263 6.419330 1.079166 6.889100 5.861708 6.135762 7.888565 7.007369 7.928901 3.154728 3.693735 2.560619 5.960986 5.592712 4.603864 6.520984 5.551934 7.213757 0.000000 4.876484 4.869226 4.881352 4.469045 3.122729 2.676626 2.371279 4.623258 3.097480 4.558622 3.008208 3.904705 4.548299 3.184096 2.142170 4.588674 3.224881 4.375719 3.384742 1.082498 3.966052 3.873773 2.151421 3.386882 3.543298 2.797774 4.183085 4.603750 5.617956 5.362278 3.162390 5.423953 3.250268 5.254728 0.000000 2.845593 9.435384 2.865920 7.117844 6.986587 4.570517 6.954970 9.056981 5.919943 7.297930 5.557315 7.485442 8.665200 6.713970 3.414978 9.113746 7.267395 8.312281 2.147745 3.872470 8.461483 1.081143 3.404050 2.156106 8.263584 5.160972 6.488078 6.616619 8.288986 9.371787 5.865519 10.095578 6.955638 8.783113 4.954870 0.000000 5.616475 6.074790 2.871490 6.834075 5.241217 4.598616 4.443181 6.629895 5.096913 6.865856 5.206095 6.204927 6.878898 5.189820 3.411355 6.684708 4.909431 6.475707 3.863066 2.150717 5.733136 3.400922 1.082200 2.149968 5.455394 4.358521 6.079181 6.696167 7.944455 7.770094 4.909495 7.460071 4.385385 7.348698 2.485004 4.296440 0.000000 8.326529 3.550817 8.331509 5.443536 3.133144 5.535354 2.099010 2.155373 4.469955 5.709325 4.975608 4.629278 4.003988 4.664554 5.735489 3.326806 4.097584 3.138336 7.095074 4.937204 3.368845 7.694013 5.750316 7.096670 1.079043 4.776686 5.199112 6.429527 6.356248 4.443457 5.477957 3.322964 4.603101 4.167442 3.879154 8.766956 5.530579 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156564 0.1177816 0.0996224 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= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-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= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617473346 -2653.77617473351 -0.000000000053 -2653.77617473 2 2.646281665542e+03 -1.179460937241e+04 3.727824765802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679545132 LenY= 3679075222 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 3.8377 323.07 0.1011 0.000 105 106 0.67615 -2653.63514013 2 Singlet-A 4.3083 287.78 0.0684 0.000 103 106 0.15322 104 106 0.66382 105 106 0.10287 3 Singlet-A 4.5512 272.42 0.0074 0.000 102 106 0.32374 102 110 -0.11415 103 106 0.18809 104 106 -0.10792 105 107 0.48520 105 108 0.27567 4 Singlet-A 4.6304 267.76 0.0149 0.000 102 106 -0.15593 103 106 0.61023 104 106 -0.16577 104 107 0.11105 105 108 -0.15943 5 Singlet-A 4.7650 260.20 0.0311 0.000 102 106 -0.24517 103 106 -0.15568 105 107 0.46181 105 108 -0.40807 6 Singlet-A 4.9426 250.85 0.0091 0.000 101 106 -0.33036 101 107 -0.20000 102 106 -0.13982 103 107 -0.18298 103 108 0.10132 104 107 0.13720 104 108 -0.29271 104 109 0.35069 105 109 0.16089 7 Singlet-A 4.9757 249.18 0.0356 0.000 102 106 0.47699 102 110 0.13526 105 108 -0.42068 105 109 0.20005 8 Singlet-A 5.0194 247.01 0.0356 0.000 103 106 -0.10964 103 107 0.33613 103 108 -0.14033 104 107 0.53197 105 109 0.13572 9 Singlet-A 5.0732 244.39 0.0390 0.000 101 106 0.21709 102 106 -0.18721 102 110 -0.10567 105 109 0.59775 10 Singlet-A 5.1337 241.51 0.0062 0.000 101 106 0.55867 101 107 -0.14423 104 107 0.15616 104 108 -0.16812 104 109 0.22128 105 109 -0.13557 PT33892.100S Tue Aug 31 01:06:51 2021 GINC-FLEROVIO PAULAPLA 31-Aug-2021 0 Electronic spectrum imibenconazole_cis CONF120 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=3.564e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1686917825 0.3142649313 -3.9002762438 0 3.6736167212 1.0068324485 3.1807311321 0 -3.0004539756 4.8362018849 -1.0274111714 0 0.2494835315 -3.0546345864 -1.1155677794 0 -1.1496099932 -1.9005669355 1.5439955339 0 -0.5512632617 -0.5614253896 -1.553505838 0 -0.4573093927 -0.8619636698 2.0829226668 0 -0.2080547022 -2.7201970953 3.3471672052 0 -1.794317694 -1.7715032693 0.2465128239 0 1.8573491731 -2.248396582 -1.5772855726 0 -0.7563357271 -1.600961809 -0.8622509232 0 2.3976574527 -1.4348363448 -0.43445811 0 2.8926739183 -2.0631004279 0.7137520669 0 2.341391878 -0.0393324576 -0.4649232579 0 -1.1952333516 0.6697890801 -1.3693972836 0 3.3038757415 -1.3233036503 1.8151163193 0 2.7460792126 0.7178257984 0.6325303967 0 -0.9711201501 -3.0018631438 2.3084669967 0 -1.9274274072 1.2339933002 -2.4269658098 0 -1.027188528 1.4303294198 -0.2035203259 0 3.2121657977 0.0655095451 1.7670275425 0 -2.4894234907 2.5011630271 -2.3264415064 0 -1.5738507543 2.7041935428 -0.0931320799 0 -2.301548833 3.2289551304 -1.1557582919 0 0.0815495465 -1.4019480765 3.1619690829 0 -2.4709038246 -0.9171085728 0.263362949 0 -2.3768306509 -2.6793112675 0.0743998667 0 1.6866077909 -1.6493022751 -2.469739472 0 2.5037438146 -3.0909182418 -1.8296962397 0 2.9287560409 -3.1460651569 0.761313374 0 1.9552870019 0.4621427253 -1.3436905108 0 3.6716783735 -1.8140857859 2.7068206873 0 2.6850428271 1.7982544955 0.6113847783 0 -1.40958978 -3.9587784472 2.0704411545 0 -0.4662092978 1.0021271024 0.6173000742 0 -3.0601418421 2.9099851149 -3.1486427262 0 -1.4370734846 3.281323266 0.8120580115 0 0.7041168856 -0.8282468836 3.8310059376 Gaussian 16 31-Aug-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 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/gas/CONF12 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF120 gas 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 2766.7797411452 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 -0.0529748115 0.000000 9.206133 0.000000 5.421540 8.770163 0.000000 4.995163 6.832158 8.534352 0.000000 5.965241 5.864758 7.444583 3.219101 0.000000 2.981651 6.536210 5.950604 2.655010 3.427220 0.000000 6.333326 4.664990 6.972148 3.941789 1.359566 3.650036 0.000000 8.097993 5.383848 9.166984 4.498577 2.193114 5.366068 2.261299 0.000000 4.656871 6.799051 6.836623 2.771067 1.454568 2.499908 2.446887 3.609752 0.000000 5.307780 6.044342 8.607680 1.856996 4.348009 2.940723 4.547193 5.360851 4.109542 0.000000 3.859073 6.539937 6.819122 1.785779 2.456512 1.265118 3.051161 4.390046 1.528348 2.786000 0.000000 5.993563 4.545263 8.295609 2.775303 4.088311 3.272804 3.849185 4.768918 4.260249 1.503286 3.187205 0.000000 7.249727 4.015015 9.239101 3.363927 4.129864 4.388188 3.813102 4.120821 4.719241 2.520929 4.001578 1.399337 0.000000 5.680452 4.019960 7.254140 3.727126 4.437008 3.134493 3.873109 5.312132 4.539895 2.520240 3.491772 1.396970 2.405998 0.000000 2.734843 6.672553 4.553545 4.002870 3.885443 1.401600 3.848287 5.891732 2.988307 4.228154 2.367728 4.267602 5.340335 3.718689 0.000000 8.080615 2.726013 9.260888 4.573372 4.498919 5.175922 3.798825 4.078253 5.352847 3.802187 4.871417 2.427809 1.389025 2.788106 5.861359 0.000000 6.698072 2.727119 7.262167 4.849773 4.781542 4.157849 3.855006 5.283575 5.192396 3.804156 4.458482 2.427718 2.785972 1.393365 4.420856 2.424016 0.000000 7.139984 6.197101 8.756800 3.635474 1.352453 4.587685 2.212248 1.319281 2.538325 4.864877 3.473055 4.618211 4.284075 5.238417 5.201725 4.619150 5.519277 0.000000 1.753497 7.929033 4.010741 4.985081 5.118496 2.424931 5.185882 7.206419 4.024701 5.212824 3.443364 5.458855 6.630861 4.867626 1.404595 7.204274 5.609689 6.425055 0.000000 4.026740 5.807760 4.021510 4.751487 3.763465 2.452764 3.287429 5.523154 3.323063 4.872455 3.113842 4.471250 5.330175 3.684504 1.402116 5.515026 3.929910 5.094856 2.406800 0.000000 7.818813 1.759995 8.316552 5.179010 4.789602 5.057903 3.798032 4.685607 5.545400 4.286504 5.043732 2.785857 2.396340 2.398092 5.443113 1.392668 1.389186 5.215536 6.735752 4.870104 0.000000 2.713365 8.399109 2.720485 6.311475 6.012538 3.705852 5.906149 8.040963 5.035766 6.481819 4.687737 6.554026 7.683896 5.766814 2.438194 8.083400 6.272663 7.353293 1.389843 2.791346 7.429470 0.000000 4.534307 6.413667 2.730116 6.126502 4.905506 3.720570 4.324275 6.566968 4.493977 6.205159 4.449072 5.746386 6.582401 4.795236 2.431256 6.607145 4.809786 6.220132 2.780878 1.390595 5.773110 2.422223 0.000000 4.005677 7.710096 1.757323 6.781805 5.909960 4.193887 5.534066 7.749288 5.218068 6.890247 5.079560 6.659862 7.647279 5.719778 2.796231 7.808325 5.914583 7.252172 2.394955 2.401209 6.996507 1.391214 1.390717 0.000000 7.608172 4.324988 8.121833 4.588779 2.093374 4.831422 1.321474 1.362332 3.486450 5.131323 4.115338 4.277818 3.785936 4.485305 5.143496 3.493363 4.241606 2.096737 6.497720 4.536256 3.728277 7.208802 5.495128 6.765145 0.000000 4.352414 7.068785 5.920059 3.724376 2.086391 2.666935 2.714480 4.228648 1.089974 4.888158 2.162037 4.945491 5.503100 4.945612 2.609882 5.993414 5.479617 3.282987 3.487187 2.795131 5.960187 4.288591 3.747749 4.385479 3.892558 0.000000 4.980248 7.735946 7.621406 2.907648 2.066936 3.235462 3.319861 3.926355 1.092273 4.565307 2.160129 4.960181 5.343797 5.433413 3.833692 6.094200 6.172216 2.659157 4.666128 4.334503 6.452589 5.710869 5.445637 6.035443 4.148298 1.774800 0.000000 4.556903 6.552181 8.130844 2.423647 4.921111 2.651608 5.093429 6.210714 4.416990 1.088366 2.924778 2.166554 3.429350 2.653306 3.859268 4.591494 4.043495 5.632424 4.623470 4.688771 4.818517 5.889494 5.935636 6.436562 5.861189 5.029002 4.903580 0.000000 6.141191 6.577579 9.683960 2.364949 5.113289 3.975888 5.389310 5.855869 4.952255 1.091504 3.712686 2.168075 2.770705 3.346810 5.295019 4.129084 4.541786 5.404351 6.220681 5.962685 4.837491 7.513311 7.295598 7.967800 5.799687 5.818373 5.254999 1.776407 0.000000 7.725819 4.863636 10.103052 3.272544 4.335542 4.914192 4.292926 4.087491 4.945894 2.724475 4.313143 2.154121 1.084609 3.391230 6.008990 2.138615 3.870350 4.198037 7.275476 6.125666 3.377276 8.413209 7.431626 8.465940 4.112381 5.862809 5.370192 3.771331 2.626215 0.000000 4.854400 4.870291 6.617537 3.915294 4.854020 2.715605 4.394947 6.067247 4.645154 2.722349 3.441087 2.149634 3.389486 1.082953 3.157460 3.870991 2.143869 5.822495 4.104231 3.336545 3.378406 4.987871 4.364115 5.080474 5.223667 4.906742 5.535969 2.407981 3.627844 4.289271 0.000000 9.071578 2.860450 10.133517 5.278355 4.960289 6.128032 4.283028 4.035271 5.994334 4.672685 5.691309 3.410952 2.154340 3.870319 6.817039 1.082258 3.401469 4.808854 8.185141 6.409030 2.151102 9.050651 7.467942 8.719588 3.642258 6.671309 6.653023 5.546570 4.855343 2.472064 4.953166 0.000000 6.790880 2.864466 6.651289 5.697793 5.408845 4.552858 4.372249 6.022535 5.739423 4.674477 5.056615 3.410169 3.868288 2.157142 4.500386 3.402359 1.082358 6.268073 5.552013 3.818390 2.148435 5.991661 4.410810 5.480492 4.850253 5.837645 6.779344 4.730311 5.467701 4.952592 2.477914 4.291073 0.000000 7.381369 7.192289 9.459345 3.704140 2.140320 5.041004 3.239947 2.146579 2.873831 5.186927 3.819257 5.209600 4.893227 5.988321 5.770795 5.406263 6.419330 1.079166 6.889100 5.861708 6.135762 7.888565 7.007369 7.928901 3.154728 3.693735 2.560619 5.960986 5.592712 4.603864 6.520984 5.551934 7.213757 0.000000 4.876484 4.869226 4.881352 4.469045 3.122729 2.676626 2.371279 4.623258 3.097480 4.558622 3.008208 3.904705 4.548299 3.184096 2.142170 4.588674 3.224881 4.375719 3.384742 1.082498 3.966052 3.873773 2.151421 3.386882 3.543298 2.797774 4.183085 4.603750 5.617956 5.362278 3.162390 5.423953 3.250268 5.254728 0.000000 2.845593 9.435384 2.865920 7.117844 6.986587 4.570517 6.954970 9.056981 5.919943 7.297930 5.557315 7.485442 8.665200 6.713970 3.414978 9.113746 7.267395 8.312281 2.147745 3.872470 8.461483 1.081143 3.404050 2.156106 8.263584 5.160972 6.488078 6.616619 8.288986 9.371787 5.865519 10.095578 6.955638 8.783113 4.954870 0.000000 5.616475 6.074790 2.871490 6.834075 5.241217 4.598616 4.443181 6.629895 5.096913 6.865856 5.206095 6.204927 6.878898 5.189820 3.411355 6.684708 4.909431 6.475707 3.863066 2.150717 5.733136 3.400922 1.082200 2.149968 5.455394 4.358521 6.079181 6.696167 7.944455 7.770094 4.909495 7.460071 4.385385 7.348698 2.485004 4.296440 0.000000 8.326529 3.550817 8.331509 5.443536 3.133144 5.535354 2.099010 2.155373 4.469955 5.709325 4.975608 4.629278 4.003988 4.664554 5.735489 3.326806 4.097584 3.138336 7.095074 4.937204 3.368845 7.694013 5.750316 7.096670 1.079043 4.776686 5.199112 6.429527 6.356248 4.443457 5.477957 3.322964 4.603101 4.167442 3.879154 8.766956 5.530579 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156564 0.1177816 0.0996224 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= 1.04D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.21D-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= 1259 1256 1259 1259 1259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77993105328 -2653.85948653810 -0.079555484817 -2653.85911973827 0.000366799829 -2653.86009592386 -0.000976185584 -2653.86012639497 -0.000030471117 -2653.86013512221 -0.000008727235 -2653.86013701866 -0.000001896449 -2653.86013707955 -0.000000060889 -2653.86013710391 -0.000000024364 -2653.86013710535 -0.000000001444 -2653.86013710551 -0.000000000158 -2653.86013710530 0.000000000213 -2653.86013710502 0.000000000282 -2653.86013711 13 2.645915620158e+03 -1.179481683975e+04 3.728314316150e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3677223920 LenY= 3675599570 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. PT65922.500S Tue Aug 31 02:15:34 2021 GINC-FLEROVIO PAULAPLA 31-Aug-2021 0 Single Point imibenconazole_cis CONF120 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8601371 RMSD=3.289e-09 Dipole=-0.2097056,-0.9633128,-0.4618557 Quadrupole=3.5422036,3.5622922,-7.1044957,2.4769255,-4.7508412,3.8385206 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.1686917825 0.3142649313 -3.9002762438 0 3.6736167212 1.0068324485 3.1807311321 0 -3.0004539756 4.8362018849 -1.0274111714 0 0.2494835315 -3.0546345864 -1.1155677794 0 -1.1496099932 -1.9005669355 1.5439955339 0 -0.5512632617 -0.5614253896 -1.553505838 0 -0.4573093927 -0.8619636698 2.0829226668 0 -0.2080547022 -2.7201970953 3.3471672052 0 -1.794317694 -1.7715032693 0.2465128239 0 1.8573491731 -2.248396582 -1.5772855726 0 -0.7563357271 -1.600961809 -0.8622509232 0 2.3976574527 -1.4348363448 -0.43445811 0 2.8926739183 -2.0631004279 0.7137520669 0 2.341391878 -0.0393324576 -0.4649232579 0 -1.1952333516 0.6697890801 -1.3693972836 0 3.3038757415 -1.3233036503 1.8151163193 0 2.7460792126 0.7178257984 0.6325303967 0 -0.9711201501 -3.0018631438 2.3084669967 0 -1.9274274072 1.2339933002 -2.4269658098 0 -1.027188528 1.4303294198 -0.2035203259 0 3.2121657977 0.0655095451 1.7670275425 0 -2.4894234907 2.5011630271 -2.3264415064 0 -1.5738507543 2.7041935428 -0.0931320799 0 -2.301548833 3.2289551304 -1.1557582919 0 0.0815495465 -1.4019480765 3.1619690829 0 -2.4709038246 -0.9171085728 0.263362949 0 -2.3768306509 -2.6793112675 0.0743998667 0 1.6866077909 -1.6493022751 -2.469739472 0 2.5037438146 -3.0909182418 -1.8296962397 0 2.9287560409 -3.1460651569 0.761313374 0 1.9552870019 0.4621427253 -1.3436905108 0 3.6716783735 -1.8140857859 2.7068206873 0 2.6850428271 1.7982544955 0.6113847783 0 -1.40958978 -3.9587784472 2.0704411545 0 -0.4662092978 1.0021271024 0.6173000742 0 -3.0601418421 2.9099851149 -3.1486427262 0 -1.4370734846 3.281323266 0.8120580115 0 0.7041168856 -0.8282468836 3.8310059376