Gaussian 16 GINC-CIBELES2-138 PAULAPLA Optimization imibenconazole_cis CONF24 gas EM64L-G16RevC.01 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564595/Gau-29836.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564595/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF24/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=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 CONF24 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7233 1.7284 1.7263 1.8212 1.7558 1.3348 1.4379 1.341 1.2578 1.3879 1.31 1.3068 1.3489 1.5162 1.0919 1.0897 1.4994 1.0916 1.0888 1.3914 1.389 1.3831 1.0832 1.3867 1.082 1.3955 1.3942 1.3869 1.0811 1.3841 1.0811 1.0794 1.3837 1.3843 1.0824 1.3855 1.0806 1.385 1.0809 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99.7985 120.4042 109.6326 129.662 124.6784 102.7581 102.7378 110.5732 108.0508 110.0658 109.5391 110.6068 107.928 111.6815 104.2411 108.9398 111.7762 111.8895 107.9616 120.1867 112.77 127.0403 120.6152 120.7136 118.6532 121.0509 119.8935 119.0434 121.0161 119.731 119.2474 119.6146 121.8571 118.2637 119.2678 120.4407 120.2907 119.2573 120.3548 120.3855 110.1222 123.2761 126.6005 119.082 119.5151 121.3991 120.9099 118.8774 120.2116 119.5357 119.7091 120.7541 119.0811 120.1423 120.7762 119.5878 120.0113 120.4008 119.2913 119.9552 120.7531 114.7386 121.7908 123.47 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -62.3247 176.8255 61.7723 -21.8542 157.5501 175.093 0.8084 -62.2839 177.845 60.2176 110.7175 -9.1535 -126.7809 -1.1132 179.2442 -174.7071 5.6503 172.3525 -6.9594 120.5858 -65.4279 -0.2701 179.454 0.8724 -179.4998 -0.373 179.9081 -62.7363 116.6186 56.2365 -124.4086 175.0788 -5.5663 -61.2735 117.1664 55.0796 -126.4805 176.3037 -5.2564 178.6454 -0.0757 0.1738 -178.5473 -178.5425 0.604 -0.0725 179.074 -0.2737 -179.9548 178.4581 -1.223 0.0737 179.515 -179.0768 0.3646 -5.6679 175.0457 -179.8694 0.8442 -174.4494 5.1653 -0.385 179.2298 -179.3513 0.2737 0.3303 179.9552 179.4495 -0.1748 0.0083 -179.616 179.917 0.123 -0.7997 179.4063 -0.1041 179.7992 -179.7137 0.1895 -179.5157 0.2881 0.277 -179.9192 179.9592 0.1567 0.0564 -179.7462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2768.8185857684 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= 1.21D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.69D-07 NBFU= 657 Berny optimization. local minimum Step number 18 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00587 0.00976 0.01071 0.01687 0.01779 0.01909 0.02076 0.02087 0.02174 0.02217 0.02229 0.02241 0.02247 0.02267 0.02278 0.02281 0.02284 0.02284 0.02288 0.02291 0.02294 0.02300 0.02329 0.02602 0.02605 0.02853 0.03198 0.04426 0.04794 0.05304 0.06453 0.06890 0.07367 0.07505 0.09820 0.11433 0.13369 0.13932 0.15568 0.15868 0.15978 0.15995 0.15998 0.16001 0.16002 0.16003 0.16024 0.16828 0.21326 0.22007 0.22391 0.23011 0.23460 0.23570 0.23988 0.24392 0.24807 0.24865 0.24967 0.24996 0.25081 0.25146 0.25530 0.25565 0.28599 0.29181 0.30412 0.32331 0.32719 0.32785 0.33133 0.34191 0.34577 0.34796 0.34886 0.35032 0.35621 0.35738 0.35822 0.35862 0.35871 0.35902 0.35912 0.36072 0.36440 0.38349 0.42893 0.43175 0.43419 0.43461 0.44820 0.46022 0.47436 0.47623 0.47928 0.48090 0.48235 0.48318 0.48511 0.50072 0.52031 0.53529 0.57526 0.59634 0.69101 0.73225 0.84538 -3.53634852e-08 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 3.31365 3.32591 3.32088 3.50906 3.37459 2.56907 2.74880 2.55582 2.39074 2.64863 2.49726 2.49307 2.57443 2.88819 2.06408 2.05974 2.84085 2.06265 2.05672 2.64434 2.63990 2.62488 2.04961 2.63308 2.04648 2.65433 2.64959 2.63176 2.04517 2.62519 2.04536 2.03932 2.62639 2.62787 2.04562 2.62904 2.04306 2.62805 2.04506 2.03909 1.74116 2.10786 1.90795 2.25862 2.18408 1.79178 1.79520 1.93475 1.87879 1.90803 1.91840 1.92334 1.89967 1.93605 1.80817 1.88296 1.96130 1.96255 1.90511 2.09445 1.97647 2.21199 2.10364 2.10543 2.07220 2.11320 2.08983 2.07966 2.11059 2.08821 2.08409 2.08684 2.13017 2.06084 2.07631 2.10877 2.09790 2.07773 2.10678 2.09855 1.92570 2.14565 2.21184 2.08707 2.07529 2.12065 2.11272 2.06926 2.10118 2.08101 2.08610 2.11597 2.07511 2.09814 2.10994 2.08368 2.10046 2.09904 2.07852 2.09141 2.11325 2.00390 2.12271 2.15656 -1.11328 3.06181 1.04340 -0.57148 2.54687 3.03098 0.01848 -1.15373 3.03078 0.96991 1.82998 -0.26870 -2.32957 -0.02216 3.12139 -3.02011 0.12345 3.04216 -0.07279 2.12288 -1.13164 -0.00948 3.13692 0.01515 -3.12850 -0.00328 3.13340 -1.16900 1.94748 0.90592 -2.26078 2.99955 -0.16715 -1.22299 1.85125 0.79194 -2.41701 2.94987 -0.25908 3.05873 -0.04891 -0.01677 -3.12441 -3.05538 0.05964 0.02005 3.13507 -0.00485 -3.12490 3.10298 -0.01707 -0.00163 3.12318 -3.11671 0.00810 -0.11388 3.04802 3.13618 0.01489 -3.03518 0.11385 -0.00490 -3.13906 -3.10144 0.02401 0.01875 -3.13899 3.10459 -0.02081 -0.02030 3.13749 -3.13798 0.00604 -0.01656 3.12746 -0.00307 3.14156 3.13095 -0.00761 -3.13426 0.00819 0.00488 -3.13585 -3.13926 0.00146 -0.00070 3.14002 -0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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-0.00000 0.00001 3.31366 3.32593 3.32089 3.50915 3.37458 2.56912 2.74877 2.55578 2.39074 2.64862 2.49723 2.49307 2.57443 2.88817 2.06409 2.05974 2.84083 2.06264 2.05672 2.64435 2.63990 2.62488 2.04961 2.63308 2.04648 2.65430 2.64961 2.63175 2.04517 2.62518 2.04536 2.03933 2.62641 2.62786 2.04562 2.62902 2.04306 2.62806 2.04506 2.03909 1.74116 2.10779 1.90795 2.25868 2.18410 1.79176 1.79518 1.93478 1.87881 1.90804 1.91839 1.92337 1.89959 1.93598 1.80819 1.88290 1.96134 1.96259 1.90514 2.09446 1.97643 2.21202 2.10362 2.10546 2.07219 2.11321 2.08983 2.07966 2.11059 2.08821 2.08409 2.08685 2.13017 2.06083 2.07630 2.10876 2.09792 2.07773 2.10677 2.09857 1.92572 2.14568 2.21178 2.08707 2.07527 2.12067 2.11272 2.06925 2.10119 2.08100 2.08609 2.11598 2.07509 2.09813 2.10996 2.08369 2.10046 2.09904 2.07853 2.09140 2.11326 2.00393 2.12269 2.15655 -1.11345 3.06162 1.04321 -0.57156 2.54684 3.03082 0.01834 -1.15347 3.03102 0.97022 1.83020 -0.26849 -2.32929 -0.02220 3.12149 -3.02010 0.12359 3.04216 -0.07283 2.12284 -1.13168 -0.00921 3.13689 0.01534 -3.12845 -0.00357 3.13342 -1.16909 1.94743 0.90588 -2.26079 2.99942 -0.16724 -1.22316 1.85106 0.79177 -2.41719 2.94980 -0.25916 3.05869 -0.04896 -0.01680 -3.12445 -3.05531 0.05972 0.02011 3.13514 -0.00487 -3.12490 3.10297 -0.01706 -0.00165 3.12315 -3.11675 0.00805 -0.11386 3.04804 3.13620 0.01491 -3.03520 0.11379 -0.00492 -3.13911 -3.10137 0.02406 0.01879 -3.13896 3.10455 -0.02084 -0.02033 3.13747 -3.13798 0.00604 -0.01657 3.12746 -0.00306 3.14156 3.13099 -0.00757 -3.13426 0.00818 0.00489 -3.13586 -3.13927 0.00147 -0.00071 3.14004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001795 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.682715e-08 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 1.8569 1.7858 1.3595 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 1.0923 1.09 1.5033 1.0915 1.0884 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 99.7612 120.7713 109.3175 129.4091 125.1387 102.6615 102.8571 110.8532 107.6465 109.322 109.9163 110.1995 108.8428 110.9274 103.6004 107.8854 112.3745 112.4458 109.155 120.0032 113.2436 126.7378 120.5296 120.6324 118.7282 121.0776 119.7384 119.1558 120.9278 119.6456 119.4093 119.5673 122.0497 118.0777 118.964 120.8234 120.201 119.0452 120.7096 120.2382 110.3344 122.9366 126.7289 119.5803 118.9053 121.5044 121.0497 118.56 120.3889 119.2331 119.5245 121.236 118.8951 120.2144 120.8904 119.3863 120.3473 120.2662 119.0905 119.829 121.0805 114.8153 121.6222 123.5619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.7865 175.4285 59.7825 -32.7436 145.9251 173.6624 1.0585 -66.104 173.6507 55.5717 104.8498 -15.3954 -133.4744 -1.2698 178.8427 -173.0394 7.0732 174.3031 -4.1704 121.6321 -64.838 -0.5431 179.7325 0.8682 -179.2497 -0.1878 179.5305 -66.9789 111.5824 51.9055 -129.5332 171.8614 -9.5773 -70.0721 106.0686 45.3747 -138.4846 169.0151 -14.8441 175.2522 -2.8021 -0.9611 -179.0154 -175.0604 3.4171 1.1488 179.6263 -0.2779 -179.0435 177.7876 -0.978 -0.0932 178.9452 -178.5743 0.4642 -6.5246 174.6389 179.6898 0.8533 -173.9031 6.5229 -0.2809 -179.8548 -177.6995 1.3754 1.074 -179.8511 177.88 -1.1922 -1.1631 179.7647 -179.7931 0.346 -0.9489 179.1901 -0.1759 179.9979 179.3903 -0.4359 -179.5801 0.4693 0.2799 -179.6707 -179.8665 0.0837 -0.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0503891906 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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4.776638 6.357106 6.430629 4.443707 5.479860 3.323557 4.605583 4.167452 3.879328 8.767217 5.530658 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156141 0.1177887 0.0996327 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2727.4976275913 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 -0.0487497000 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.4263327513 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 -0.0528066759 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2756.6425426581 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 -0.0511200023 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.2426365233 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 -0.0497251588 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2757.0170390975 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 -0.0515327967 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2750.6594573343 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 -0.0514019775 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.8616067426 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 -0.0530973474 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2759.4897335272 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 -0.0520731838 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.3583718724 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 -0.0535543113 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.2394616115 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 -0.0525136806 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.0008025246 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 -0.0526272847 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.9561546270 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 -0.0529555980 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.8177847964 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 -0.0530614404 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.4619582414 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 -0.0529692691 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.3546647534 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 -0.0529324895 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.6922189154 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 -0.0529694533 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7559916321 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 -0.0529688037 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14570524914 -2653.29778657720 -0.152081328068 -2653.67459905199 -0.376812474784 -2653.72561124652 -0.051012194535 -2653.76932652339 -0.043715276863 -2653.77109622490 -0.001769701517 -2653.77142208718 -0.000325862276 -2653.77144454597 -0.000022458793 -2653.77144696899 -0.000002423019 -2653.77144757043 -0.000000601435 -2653.77144762294 -0.000000052511 -2653.77144762585 -0.000000002912 -2653.77144762661 -0.000000000761 -2653.77144762647 0.000000000139 -2653.77144762649 -0.000000000013 -2653.77144762674 -0.000000000249 -2653.77144762633 0.000000000405 -2653.77144763 17 2.647037306313e+03 -1.179934274163e+04 3.729765791117e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -5.39913678e-02 -1.08301192e+00 -3.54208154e-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 0.004076184 -0.003267738 0.014158880 -0.000320281 0.006665657 -0.012795136 -0.007283523 0.012636527 -0.001516040 0.000351712 -0.012320637 0.003738674 -0.005077709 -0.001000234 0.010514868 0.006286462 0.004548858 0.001649725 0.004493841 0.018813485 -0.004385206 -0.000123710 -0.011731564 -0.010737355 -0.004879809 0.001544794 0.007776192 0.007421319 0.001816025 0.002440931 -0.003151943 -0.003580448 0.001076037 0.002069887 -0.000753167 0.001574237 0.000294287 -0.004921178 -0.000874268 0.000782717 0.003403556 0.004062982 -0.001057848 0.000109320 -0.001107623 -0.000088580 -0.003937473 -0.003734444 0.000435604 0.005244549 0.001316655 -0.004862140 -0.012129029 0.011133506 -0.002090783 0.003204460 -0.004597176 0.000540083 -0.001810409 -0.005899357 -0.000338074 -0.002952714 0.005365022 -0.000930515 0.003190778 0.004295693 -0.000938373 -0.000006432 -0.005577019 0.003190472 -0.005497196 0.000812510 0.002424237 0.002244814 -0.017440749 -0.000128847 -0.000953899 0.000142836 0.000420843 0.001082100 -0.000613260 0.000030844 -0.001202309 -0.000273451 -0.000790489 0.000536653 0.000101426 0.000030566 -0.000949402 0.000254016 -0.000391554 0.000262668 0.000928223 -0.000110360 -0.000117618 -0.001194385 0.000018954 0.001058965 -0.000597599 0.000086074 0.000251902 0.000541580 0.000065218 -0.000775269 0.000257074 -0.000152294 0.000329908 0.000490426 -0.000537823 0.000760675 -0.000770314 0.000235349 0.000201021 -0.000518113 0.018813485 0.004954382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77616213659 -2653.77617456927 -0.000012432687 -2653.77617456301 0.000000006265 -2653.77617469033 -0.000000127322 -2653.77617469891 -0.000000008578 -2653.77617470074 -0.000000001832 -2653.77617470121 -0.000000000467 -2653.77617470095 0.000000000256 -2653.77617470117 -0.000000000217 -2653.77617470095 0.000000000221 -2653.77617470 10 2.646281656061e+03 -1.179456180909e+04 3.727800955497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT114880.500S Wed Jul 21 17:25:02 2021 -1.08131287e-01 -1.08312602e+00 2.22503829e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7761747 7.306E-9 9.198E-6 5.0790613,1.3503932,-6.4294545,0.7965077,-0.2609505,-6.8452122 C01 [X(C17H13Cl3N4S1)] 0.0572721 -0.8121066 0.7228777 -0.000000687 0.000001521 0.000000249 -0.000000397 -0.000000406 0.000000062 0.000002595 -0.000002177 -0.000000704 -0.000019056 -0.000002838 -0.000000176 -0.000018987 -0.000038155 0.000023468 -0.000011816 0.000003458 0.000005924 -0.000006061 0.000020986 -0.000024309 -0.000022957 -0.000005733 -0.000014713 0.000020589 0.000000736 -0.000019806 0.000021443 0.000006917 -0.000007594 0.000001991 0.000002853 0.000003152 -0.000002784 0.000005237 0.000007798 -0.000002198 -0.000002601 -0.000001868 -0.000000331 -0.000003121 -0.000001679 0.000008477 -0.000007507 0.000008077 0.000001014 -0.000000049 -0.000002282 0.000001772 -0.000003528 -0.000004723 0.000016952 0.000022368 0.000013235 0.000008416 -0.000010915 -0.000004986 -0.000008967 0.000011940 -0.000006146 -0.000001415 0.000002038 0.000003475 -0.000005877 0.000009382 -0.000006164 0.000004292 -0.000007596 -0.000003108 -0.000001535 0.000004419 0.000010369 0.000026294 0.000002343 0.000018230 -0.000004656 0.000001463 0.000004003 -0.000006277 -0.000003214 0.000003123 -0.000001725 -0.000001854 0.000000303 -0.000004870 -0.000002339 0.000000419 0.000000840 -0.000000198 -0.000000911 0.000001855 0.000000166 0.000000997 0.000001217 -0.000001161 0.000001299 0.000000312 0.000000228 0.000002361 -0.000002475 -0.000002533 -0.000005354 0.000004750 -0.000000681 -0.000002010 0.000001559 -0.000001377 0.000001096 0.000000530 0.000001152 0.000000103 -0.000001827 0.000000780 -0.000001211 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-138 PAULAPLA Optimization imibenconazole_cis CONF24 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 CONF24 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/CONF24/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 1.8569 1.7858 1.3595 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 1.0923 1.09 1.5033 1.0915 1.0884 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 99.7612 120.7713 109.3175 129.4091 125.1387 102.6615 102.8571 110.8532 107.6465 109.322 109.9163 110.1995 108.8428 110.9274 103.6004 107.8854 112.3745 112.4458 109.155 120.0032 113.2436 126.7378 120.5296 120.6324 118.7282 121.0776 119.7384 119.1558 120.9278 119.6456 119.4093 119.5673 122.0497 118.0777 118.964 120.8234 120.201 119.0452 120.7096 120.2382 110.3344 122.9366 126.7289 119.5803 118.9053 121.5044 121.0497 118.56 120.3889 119.2331 119.5245 121.236 118.8951 120.2144 120.8904 119.3863 120.3473 120.2662 119.0905 119.829 121.0805 114.8153 121.6222 123.5619 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -63.7865 175.4285 59.7825 -32.7436 145.9251 173.6624 1.0585 -66.104 173.6507 55.5717 104.8498 -15.3954 -133.4744 -1.2698 178.8427 -173.0394 7.0732 174.3031 -4.1704 121.6321 -64.838 -0.5431 179.7325 0.8682 -179.2497 -0.1878 179.5305 -66.9789 111.5824 51.9055 -129.5332 171.8614 -9.5773 -70.0721 106.0686 45.3747 -138.4846 169.0151 -14.8441 175.2522 -2.8021 -0.9611 -179.0154 -175.0604 3.4171 1.1488 179.6263 -0.2779 -179.0435 177.7876 -0.978 -0.0932 178.9452 -178.5743 0.4642 -6.5246 174.6389 179.6898 0.8533 -173.9031 6.5229 -0.2809 -179.8548 -177.6995 1.3754 1.074 -179.8511 177.88 -1.1922 -1.1631 179.7647 -179.7931 0.346 -0.9489 179.1901 -0.1759 179.9979 179.3903 -0.4359 -179.5801 0.4693 0.2799 -179.6707 -179.8665 0.0837 -0.0402 179.91 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00582 0.00675 0.01021 0.01309 0.01610 0.01647 0.01714 0.01745 0.01790 0.01883 0.02052 0.02200 0.02226 0.02267 0.02398 0.02455 0.02507 0.02548 0.02648 0.02795 0.02842 0.02907 0.02961 0.03195 0.03715 0.04345 0.04993 0.05312 0.05506 0.06108 0.06936 0.07235 0.07768 0.08658 0.08998 0.10877 0.11300 0.11311 0.11581 0.11659 0.11741 0.11868 0.12400 0.12598 0.12648 0.13330 0.14921 0.15871 0.15915 0.16033 0.16486 0.17073 0.18089 0.18270 0.18530 0.19079 0.19279 0.19353 0.20014 0.20669 0.21108 0.21698 0.23225 0.23846 0.25352 0.25442 0.25767 0.25796 0.26772 0.29320 0.30952 0.31249 0.32006 0.32976 0.33720 0.33873 0.34632 0.34798 0.35473 0.35571 0.35937 0.35969 0.36068 0.36136 0.36186 0.36458 0.36870 0.37020 0.37808 0.41083 0.41366 0.41370 0.42166 0.42891 0.45312 0.45953 0.46358 0.46539 0.46546 0.50173 0.50738 0.50908 0.52441 0.60088 0.62049 0.79794 Angle between quadratic step and forces= 69.82 degrees. 1 2 0.00045300 0.00000010 0.00000006 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 3.31365 3.32591 3.32088 3.50906 3.37459 2.56907 2.74880 2.55582 2.39074 2.64863 2.49726 2.49307 2.57443 2.88819 2.06408 2.05974 2.84085 2.06265 2.05672 2.64434 2.63990 2.62488 2.04961 2.63308 2.04648 2.65433 2.64959 2.63176 2.04517 2.62519 2.04536 2.03932 2.62639 2.62787 2.04562 2.62904 2.04306 2.62805 2.04506 2.03909 1.74116 2.10786 1.90795 2.25862 2.18408 1.79178 1.79520 1.93475 1.87879 1.90803 1.91840 1.92334 1.89967 1.93605 1.80817 1.88296 1.96130 1.96255 1.90511 2.09445 1.97647 2.21199 2.10364 2.10543 2.07220 2.11320 2.08983 2.07966 2.11059 2.08821 2.08409 2.08684 2.13017 2.06084 2.07631 2.10877 2.09790 2.07773 2.10678 2.09855 1.92570 2.14565 2.21184 2.08707 2.07529 2.12065 2.11272 2.06926 2.10118 2.08101 2.08610 2.11597 2.07511 2.09814 2.10994 2.08368 2.10046 2.09904 2.07852 2.09141 2.11325 2.00390 2.12271 2.15656 -1.11328 3.06181 1.04340 -0.57148 2.54687 3.03098 0.01848 -1.15373 3.03078 0.96991 1.82998 -0.26870 -2.32957 -0.02216 3.12139 -3.02011 0.12345 3.04216 -0.07279 2.12288 -1.13164 -0.00948 3.13692 0.01515 -3.12850 -0.00328 3.13340 -1.16900 1.94748 0.90592 -2.26078 2.99955 -0.16715 -1.22299 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156141 0.1177887 0.0996327 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617470106 -2653.77617470 1 2.646281655291e+03 -1.179456181161e+04 3.727800958789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 4.36D-08 1.32D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 6.84D-11 5.32D-07. 5 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 8.89D-14 1.97D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.29D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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. 334.635 16.468 311.285 -18.438 17.807 200.647 496.366 29.839 526.542 -46.066 33.750 319.306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT66291.100S Wed Jul 21 18:34:10 2021 -1.08130594e-01 -1.08312603e+00 2.22499931e-02 3.34634934e+02 1.64681587e+01 3.11285168e+02 -1.84384492e+01 1.78070191e+01 2.00646510e+02 -1.9885 -1.1291 -0.0014 -0.0013 0.0015 3.4193 14.3031 21.1711 22.7056 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 14.2803 21.1648 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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/CONF24 #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 CONF24 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 2766.7559916321 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 -0.0529688037 0.000000 9.205167 0.000000 5.421551 8.769348 0.000000 4.995060 6.832298 8.534336 0.000000 5.965430 5.865467 7.444619 3.219161 0.000000 2.981619 6.535684 5.950601 2.654976 3.427214 0.000000 6.333635 4.665959 6.972201 3.942195 1.359494 3.650330 0.000000 8.098117 5.385375 9.167196 4.498494 2.193119 5.366021 2.261292 0.000000 4.657092 6.799413 6.836616 2.771101 1.454603 2.499919 2.446946 3.609762 0.000000 5.307231 6.044369 8.607656 1.856915 4.348184 2.940576 4.547921 5.361015 4.109586 0.000000 3.859126 6.539890 6.819134 1.785756 2.456531 1.265127 3.051464 4.389996 1.528364 2.785939 0.000000 5.992833 4.545259 8.295392 2.775293 4.088629 3.272436 3.850072 4.769396 4.260365 1.503311 3.187100 0.000000 7.248987 4.015024 9.238579 3.363842 4.129853 4.387638 3.813491 4.121037 4.719107 2.520965 4.001258 1.399327 0.000000 5.679556 4.019959 7.254040 3.727230 4.437752 3.134215 3.874536 5.313137 4.540327 2.520237 3.491892 1.396977 2.406004 0.000000 2.734846 6.671936 4.553547 4.002840 3.885449 1.401595 3.848505 5.891772 2.988302 4.228065 2.367735 4.267296 5.339783 3.718488 0.000000 8.079762 2.726014 9.260166 4.573355 4.499059 5.175302 3.799260 4.078868 5.352805 3.802218 4.871128 2.427795 1.389028 2.788103 5.860684 0.000000 6.697090 2.727121 7.261825 4.849904 4.782392 4.157459 3.856508 5.284912 5.192866 3.804165 4.458560 2.427723 2.785987 1.393364 4.420474 2.424022 0.000000 7.140076 6.198181 8.756954 3.635229 1.352483 4.587537 2.212222 1.319273 2.538308 4.864784 3.472892 4.618404 4.284039 5.239085 5.201684 4.619455 5.520212 0.000000 1.753506 7.928189 4.010730 4.985042 5.118619 2.424929 5.186137 7.206555 4.024827 5.212561 3.443416 5.458368 6.630223 4.867092 1.404610 7.203493 5.608987 6.425139 0.000000 4.026733 5.807345 4.021526 4.751475 3.763330 2.452757 3.287501 5.523165 3.322894 4.872596 3.113799 4.471235 5.329760 3.684820 1.402100 5.514467 3.930004 5.094763 2.406800 0.000000 7.817871 1.759997 8.315913 5.179093 4.790186 5.057364 3.799060 4.686820 5.545657 4.286525 5.043632 2.785850 2.396346 2.398089 5.442524 1.392666 1.389192 5.216335 6.734959 4.869762 0.000000 2.713370 8.398196 2.720490 6.311429 6.012648 3.705838 5.906342 8.041142 5.035858 6.481600 4.687768 6.553582 7.683257 5.766351 2.438197 8.082590 6.271985 7.353425 1.389826 2.791352 7.428654 0.000000 4.534314 6.413140 2.730124 6.126501 4.905422 3.720572 4.324297 6.567059 4.493857 6.205286 4.449055 5.746352 6.581981 4.795482 2.431253 6.606552 4.809809 6.220138 2.780876 1.390608 5.772706 2.422231 0.000000 4.005688 7.709301 1.757335 6.781774 5.909977 4.193872 5.534150 7.749439 5.218051 6.890194 5.079560 6.659604 7.646725 5.719632 2.796221 7.807586 5.914196 7.252262 2.394943 2.401205 6.995845 1.391227 1.390704 0.000000 7.608454 4.326611 8.121966 4.589137 2.093357 4.831658 1.321492 1.362329 3.486519 5.132065 4.115577 4.278832 3.786565 4.486866 5.143701 3.494231 4.243434 2.096733 6.497971 4.536373 3.729835 7.209022 5.495226 6.765288 0.000000 4.980592 7.736405 7.621406 2.907685 2.066926 3.235512 3.319822 3.926267 1.092263 4.565307 2.160154 4.960294 5.343735 5.433793 3.833716 6.094260 6.172677 2.659066 4.666314 4.334331 6.452911 5.711010 5.445504 6.035441 4.148254 0.000000 4.352696 7.068958 5.920011 3.724374 2.086405 2.666900 2.714383 4.228707 1.089966 4.888133 2.162021 4.945484 5.502831 4.945915 2.609825 5.993193 5.479936 3.283075 3.487324 2.794829 5.960259 4.288689 3.747519 4.385417 3.892530 1.774847 0.000000 6.140737 6.577580 9.683959 2.364896 5.113398 3.975807 5.389939 5.855895 4.952286 1.091505 3.712648 2.168075 2.770802 3.346731 5.294971 4.129154 4.541732 5.404144 6.220486 5.962819 4.837493 7.513143 7.295727 7.967773 5.800321 5.254998 5.818351 0.000000 4.556307 6.552115 8.130994 2.423644 4.921409 2.651677 5.094314 6.210989 4.417149 1.088371 2.924883 2.166540 3.429358 2.653213 3.859380 4.591472 4.043405 5.632436 4.623310 4.689170 4.818456 5.889392 5.936000 6.436693 5.862057 4.903656 5.029103 1.776383 0.000000 7.725171 4.863651 10.102463 3.272337 4.335141 4.913621 4.292857 4.087105 4.945503 2.724516 4.312681 2.154112 1.084609 3.391235 6.008398 2.138626 3.870365 4.197492 7.274861 6.125120 3.377285 8.412575 7.431082 8.465329 4.112430 5.369881 5.862319 2.626403 3.771375 0.000000 4.853474 4.870291 6.617756 3.915418 4.854884 2.715584 4.396518 6.068286 4.645727 2.722318 3.441384 2.149638 3.389486 1.082950 3.157585 3.870984 2.143867 5.823210 4.103856 3.337354 3.378404 4.987612 4.364810 5.080663 5.225278 5.536431 4.907237 3.627708 2.407846 4.289268 0.000000 9.070746 2.860430 10.132621 5.278322 4.960215 6.127366 4.283063 4.035630 5.994163 4.672733 5.690946 3.410945 2.154352 3.870316 6.816277 1.082258 3.401466 4.808992 8.184312 6.408289 2.151087 9.049758 7.467147 8.718701 3.642669 6.652990 6.670952 4.855463 5.546572 2.472093 4.953160 0.000000 6.789865 2.864454 6.651074 5.697980 5.409905 4.552590 4.373967 6.024112 5.740074 4.674490 5.056828 3.410183 3.868303 2.157154 4.500143 3.402359 1.082358 6.269236 5.551349 3.818773 2.148434 5.991020 4.411111 5.480236 4.852287 6.779962 5.838179 5.467627 4.730215 4.952607 2.477932 4.291058 0.000000 7.381270 7.193259 9.459471 3.703451 2.140316 5.040600 3.239896 2.146606 2.873694 5.186348 3.818812 5.209398 4.892920 5.988588 5.770578 5.406395 6.419941 1.079163 6.889030 5.861492 6.136339 7.888591 7.007303 7.928921 3.154734 2.560424 3.693815 5.591997 5.960491 4.603067 6.521259 5.552019 7.214604 0.000000 4.876490 4.869172 4.881350 4.469085 3.122429 2.676656 2.371238 4.623161 3.097180 4.558994 3.008155 3.905012 4.548082 3.184973 2.142173 4.588331 3.225589 4.375492 3.384753 1.082495 3.966093 3.873777 2.151412 3.386863 3.543337 4.182771 2.797295 5.618282 4.604405 5.361834 3.163775 5.423345 3.251382 5.254389 0.000000 2.845631 9.434355 2.865895 7.117805 6.986751 4.570516 6.955185 9.057201 5.920095 7.297638 5.557373 7.484919 8.664522 6.713360 3.414992 9.112885 7.266570 8.312468 2.147746 3.872476 8.460571 1.081142 3.404047 2.156107 8.263825 6.488303 5.161153 8.288753 6.616401 9.371147 5.865047 10.094656 6.954793 8.783206 4.954873 0.000000 5.616481 6.074451 2.871504 6.834084 5.241054 4.598619 4.443090 6.629957 5.096720 6.866098 5.206059 6.205055 6.878584 5.190338 3.411349 6.684226 4.909783 6.475675 3.863064 2.150728 5.732940 3.400931 1.082199 2.149960 5.455410 6.078951 4.358193 7.944683 6.696663 7.769598 4.910483 7.459323 4.386144 7.348627 2.484985 4.296435 0.000000 8.326849 3.552974 8.331662 5.443997 3.133120 5.535678 2.099037 2.155370 4.470033 5.710283 4.975915 4.630531 4.004846 4.666412 5.735763 3.327966 4.099827 3.138329 7.095368 4.937411 3.370866 7.694266 5.750474 7.096849 1.079040 5.199073 4.776638 6.357106 6.430629 4.443707 5.479860 3.323557 4.605583 4.167452 3.879328 8.767217 5.530658 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156141 0.1177887 0.0996327 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617470117 -2653.77617470093 0.000000000246 -2653.77617470 2 2.646281655763e+03 -1.179456181557e+04 3.727800962273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT785.800S Wed Jul 21 18:35:00 2021 GINC-CIBELES2-138 PAULAPLA 21-Jul-2021 0 Wavefunction imibenconazole_cis CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=6.031e-09 Dipole=0.0572721,-0.8121064,0.722878 Quadrupole=5.079064,1.3503911,-6.4294551,0.7965087,-0.2609495,-6.8452147 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.5830811135 1.1356814094 4.2555108504 0 1.9803260631 0.1613733867 -4.53168291 0 -2.9201654467 4.8277116773 1.0461236485 0 0.9120382143 -2.7817718941 1.5409562934 0 -1.5138797076 -2.3126077884 -0.5224881769 0 0.0878153657 -0.2636117115 1.7095479518 0 -1.1942876415 -1.4277300512 -1.5038533229 0 -1.2588675081 -3.5329800267 -2.3267696824 0 -1.6194835116 -1.8815301229 0.8627519686 0 2.4808908671 -1.8739269454 1.1376540315 0 -0.2585420224 -1.44051975 1.4005653974 0 2.4527720505 -1.3534348825 -0.2723958336 0 2.5300355936 -2.2342953255 -1.356937222 0 2.2686901156 0.0081247227 -0.5250093183 0 -0.7012182753 0.8815733734 1.5350595709 0 2.4071020076 -1.7765497212 -2.6626003624 0 2.139502605 0.4836044616 -1.82834835 0 -1.5298446648 -3.5637156494 -1.035991338 0 -1.0241636992 1.6767635348 2.6469530923 0 -1.0746289289 1.3412752156 0.2641840812 0 2.1980228182 -0.4175769528 -2.8839534014 0 -1.7095592346 2.8776491407 2.5065187431 0 -1.7504665461 2.5464509547 0.1073858507 0 -2.0632337079 3.3045941552 1.2305307895 0 -1.0591800205 -2.2062486068 -2.5630960292 0 -1.9935368574 -2.7266352257 1.444919492 0 -2.3349806713 -1.0621989801 0.9319389922 0 3.2581339753 -2.6254296849 1.2877235958 0 2.6055734621 -1.0797648336 1.8713514454 0 2.6566991431 -3.2967162072 -1.179186518 0 2.2007375891 0.7022429003 0.3034610648 0 2.452153491 -2.4635442825 -3.4976404739 0 1.9800416806 1.5370073804 -2.0191688149 0 -1.7408629225 -4.4393131974 -0.4415218482 0 -0.8317317545 0.733461231 -0.5979978635 0 -1.9589055306 3.4669200408 3.3779860068 0 -2.0332289303 2.8904547155 -0.878951269 0 -0.805223833 -1.8044872266 -3.5318174423 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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/CONF24 #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 CONF24 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 2766.7559916321 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 -0.0529688037 0.000000 9.205167 0.000000 5.421551 8.769348 0.000000 4.995060 6.832298 8.534336 0.000000 5.965430 5.865467 7.444619 3.219161 0.000000 2.981619 6.535684 5.950601 2.654976 3.427214 0.000000 6.333635 4.665959 6.972201 3.942195 1.359494 3.650330 0.000000 8.098117 5.385375 9.167196 4.498494 2.193119 5.366021 2.261292 0.000000 4.657092 6.799413 6.836616 2.771101 1.454603 2.499919 2.446946 3.609762 0.000000 5.307231 6.044369 8.607656 1.856915 4.348184 2.940576 4.547921 5.361015 4.109586 0.000000 3.859126 6.539890 6.819134 1.785756 2.456531 1.265127 3.051464 4.389996 1.528364 2.785939 0.000000 5.992833 4.545259 8.295392 2.775293 4.088629 3.272436 3.850072 4.769396 4.260365 1.503311 3.187100 0.000000 7.248987 4.015024 9.238579 3.363842 4.129853 4.387638 3.813491 4.121037 4.719107 2.520965 4.001258 1.399327 0.000000 5.679556 4.019959 7.254040 3.727230 4.437752 3.134215 3.874536 5.313137 4.540327 2.520237 3.491892 1.396977 2.406004 0.000000 2.734846 6.671936 4.553547 4.002840 3.885449 1.401595 3.848505 5.891772 2.988302 4.228065 2.367735 4.267296 5.339783 3.718488 0.000000 8.079762 2.726014 9.260166 4.573355 4.499059 5.175302 3.799260 4.078868 5.352805 3.802218 4.871128 2.427795 1.389028 2.788103 5.860684 0.000000 6.697090 2.727121 7.261825 4.849904 4.782392 4.157459 3.856508 5.284912 5.192866 3.804165 4.458560 2.427723 2.785987 1.393364 4.420474 2.424022 0.000000 7.140076 6.198181 8.756954 3.635229 1.352483 4.587537 2.212222 1.319273 2.538308 4.864784 3.472892 4.618404 4.284039 5.239085 5.201684 4.619455 5.520212 0.000000 1.753506 7.928189 4.010730 4.985042 5.118619 2.424929 5.186137 7.206555 4.024827 5.212561 3.443416 5.458368 6.630223 4.867092 1.404610 7.203493 5.608987 6.425139 0.000000 4.026733 5.807345 4.021526 4.751475 3.763330 2.452757 3.287501 5.523165 3.322894 4.872596 3.113799 4.471235 5.329760 3.684820 1.402100 5.514467 3.930004 5.094763 2.406800 0.000000 7.817871 1.759997 8.315913 5.179093 4.790186 5.057364 3.799060 4.686820 5.545657 4.286525 5.043632 2.785850 2.396346 2.398089 5.442524 1.392666 1.389192 5.216335 6.734959 4.869762 0.000000 2.713370 8.398196 2.720490 6.311429 6.012648 3.705838 5.906342 8.041142 5.035858 6.481600 4.687768 6.553582 7.683257 5.766351 2.438197 8.082590 6.271985 7.353425 1.389826 2.791352 7.428654 0.000000 4.534314 6.413140 2.730124 6.126501 4.905422 3.720572 4.324297 6.567059 4.493857 6.205286 4.449055 5.746352 6.581981 4.795482 2.431253 6.606552 4.809809 6.220138 2.780876 1.390608 5.772706 2.422231 0.000000 4.005688 7.709301 1.757335 6.781774 5.909977 4.193872 5.534150 7.749439 5.218051 6.890194 5.079560 6.659604 7.646725 5.719632 2.796221 7.807586 5.914196 7.252262 2.394943 2.401205 6.995845 1.391227 1.390704 0.000000 7.608454 4.326611 8.121966 4.589137 2.093357 4.831658 1.321492 1.362329 3.486519 5.132065 4.115577 4.278832 3.786565 4.486866 5.143701 3.494231 4.243434 2.096733 6.497971 4.536373 3.729835 7.209022 5.495226 6.765288 0.000000 4.980592 7.736405 7.621406 2.907685 2.066926 3.235512 3.319822 3.926267 1.092263 4.565307 2.160154 4.960294 5.343735 5.433793 3.833716 6.094260 6.172677 2.659066 4.666314 4.334331 6.452911 5.711010 5.445504 6.035441 4.148254 0.000000 4.352696 7.068958 5.920011 3.724374 2.086405 2.666900 2.714383 4.228707 1.089966 4.888133 2.162021 4.945484 5.502831 4.945915 2.609825 5.993193 5.479936 3.283075 3.487324 2.794829 5.960259 4.288689 3.747519 4.385417 3.892530 1.774847 0.000000 6.140737 6.577580 9.683959 2.364896 5.113398 3.975807 5.389939 5.855895 4.952286 1.091505 3.712648 2.168075 2.770802 3.346731 5.294971 4.129154 4.541732 5.404144 6.220486 5.962819 4.837493 7.513143 7.295727 7.967773 5.800321 5.254998 5.818351 0.000000 4.556307 6.552115 8.130994 2.423644 4.921409 2.651677 5.094314 6.210989 4.417149 1.088371 2.924883 2.166540 3.429358 2.653213 3.859380 4.591472 4.043405 5.632436 4.623310 4.689170 4.818456 5.889392 5.936000 6.436693 5.862057 4.903656 5.029103 1.776383 0.000000 7.725171 4.863651 10.102463 3.272337 4.335141 4.913621 4.292857 4.087105 4.945503 2.724516 4.312681 2.154112 1.084609 3.391235 6.008398 2.138626 3.870365 4.197492 7.274861 6.125120 3.377285 8.412575 7.431082 8.465329 4.112430 5.369881 5.862319 2.626403 3.771375 0.000000 4.853474 4.870291 6.617756 3.915418 4.854884 2.715584 4.396518 6.068286 4.645727 2.722318 3.441384 2.149638 3.389486 1.082950 3.157585 3.870984 2.143867 5.823210 4.103856 3.337354 3.378404 4.987612 4.364810 5.080663 5.225278 5.536431 4.907237 3.627708 2.407846 4.289268 0.000000 9.070746 2.860430 10.132621 5.278322 4.960215 6.127366 4.283063 4.035630 5.994163 4.672733 5.690946 3.410945 2.154352 3.870316 6.816277 1.082258 3.401466 4.808992 8.184312 6.408289 2.151087 9.049758 7.467147 8.718701 3.642669 6.652990 6.670952 4.855463 5.546572 2.472093 4.953160 0.000000 6.789865 2.864454 6.651074 5.697980 5.409905 4.552590 4.373967 6.024112 5.740074 4.674490 5.056828 3.410183 3.868303 2.157154 4.500143 3.402359 1.082358 6.269236 5.551349 3.818773 2.148434 5.991020 4.411111 5.480236 4.852287 6.779962 5.838179 5.467627 4.730215 4.952607 2.477932 4.291058 0.000000 7.381270 7.193259 9.459471 3.703451 2.140316 5.040600 3.239896 2.146606 2.873694 5.186348 3.818812 5.209398 4.892920 5.988588 5.770578 5.406395 6.419941 1.079163 6.889030 5.861492 6.136339 7.888591 7.007303 7.928921 3.154734 2.560424 3.693815 5.591997 5.960491 4.603067 6.521259 5.552019 7.214604 0.000000 4.876490 4.869172 4.881350 4.469085 3.122429 2.676656 2.371238 4.623161 3.097180 4.558994 3.008155 3.905012 4.548082 3.184973 2.142173 4.588331 3.225589 4.375492 3.384753 1.082495 3.966093 3.873777 2.151412 3.386863 3.543337 4.182771 2.797295 5.618282 4.604405 5.361834 3.163775 5.423345 3.251382 5.254389 0.000000 2.845631 9.434355 2.865895 7.117805 6.986751 4.570516 6.955185 9.057201 5.920095 7.297638 5.557373 7.484919 8.664522 6.713360 3.414992 9.112885 7.266570 8.312468 2.147746 3.872476 8.460571 1.081142 3.404047 2.156107 8.263825 6.488303 5.161153 8.288753 6.616401 9.371147 5.865047 10.094656 6.954793 8.783206 4.954873 0.000000 5.616481 6.074451 2.871504 6.834084 5.241054 4.598619 4.443090 6.629957 5.096720 6.866098 5.206059 6.205055 6.878584 5.190338 3.411349 6.684226 4.909783 6.475675 3.863064 2.150728 5.732940 3.400931 1.082199 2.149960 5.455410 6.078951 4.358193 7.944683 6.696663 7.769598 4.910483 7.459323 4.386144 7.348627 2.484985 4.296435 0.000000 8.326849 3.552974 8.331662 5.443997 3.133120 5.535678 2.099037 2.155370 4.470033 5.710283 4.975915 4.630531 4.004846 4.666412 5.735763 3.327966 4.099827 3.138329 7.095368 4.937411 3.370866 7.694266 5.750474 7.096849 1.079040 5.199073 4.776638 6.357106 6.430629 4.443707 5.479860 3.323557 4.605583 4.167452 3.879328 8.767217 5.530658 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156141 0.1177887 0.0996327 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= 673 673 673 673 673 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617470117 -2653.77617470091 0.000000000266 -2653.77617470 2 2.646281655763e+03 -1.179456181557e+04 3.727800962273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8378 323.06 0.1012 0.000 105 106 0.67614 -2653.63513728 2 Singlet-A 4.3084 287.77 0.0684 0.000 103 106 0.15311 104 106 0.66386 105 106 0.10289 3 Singlet-A 4.5512 272.42 0.0074 0.000 102 106 0.32384 102 110 -0.11412 103 106 0.18820 104 106 -0.10787 105 107 0.48518 105 108 0.27555 4 Singlet-A 4.6303 267.77 0.0149 0.000 102 106 -0.15593 103 106 0.61027 104 106 -0.16565 104 107 0.11094 105 108 -0.15937 5 Singlet-A 4.7652 260.19 0.0311 0.000 102 106 -0.24518 103 106 -0.15552 105 107 0.46176 105 108 -0.40816 6 Singlet-A 4.9428 250.84 0.0091 0.000 101 106 -0.33039 101 107 -0.19995 102 106 -0.14008 103 107 -0.18294 103 108 0.10135 104 107 0.13715 104 108 -0.29257 104 109 0.35080 105 109 0.16063 7 Singlet-A 4.9758 249.17 0.0356 0.000 102 106 0.47691 102 110 0.13525 105 108 -0.42066 105 109 0.20013 8 Singlet-A 5.0195 247.00 0.0356 0.000 103 106 -0.10958 103 107 0.33606 103 108 -0.14039 104 107 0.53195 105 109 0.13597 9 Singlet-A 5.0733 244.39 0.0390 0.000 101 106 0.21753 102 106 -0.18708 102 110 -0.10557 105 109 0.59768 10 Singlet-A 5.1336 241.52 0.0062 0.000 101 106 0.55845 101 107 -0.14424 104 107 0.15640 104 108 -0.16795 104 109 0.22145 105 109 -0.13603 PT29389.500S Wed Jul 21 19:05:39 2021 GINC-CIBELES2-138 PAULAPLA 21-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=6.024e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.5830811135 1.1356814094 4.2555108504 0 1.9803260631 0.1613733867 -4.53168291 0 -2.9201654467 4.8277116773 1.0461236485 0 0.9120382143 -2.7817718941 1.5409562934 0 -1.5138797076 -2.3126077884 -0.5224881769 0 0.0878153657 -0.2636117115 1.7095479518 0 -1.1942876415 -1.4277300512 -1.5038533229 0 -1.2588675081 -3.5329800267 -2.3267696824 0 -1.6194835116 -1.8815301229 0.8627519686 0 2.4808908671 -1.8739269454 1.1376540315 0 -0.2585420224 -1.44051975 1.4005653974 0 2.4527720505 -1.3534348825 -0.2723958336 0 2.5300355936 -2.2342953255 -1.356937222 0 2.2686901156 0.0081247227 -0.5250093183 0 -0.7012182753 0.8815733734 1.5350595709 0 2.4071020076 -1.7765497212 -2.6626003624 0 2.139502605 0.4836044616 -1.82834835 0 -1.5298446648 -3.5637156494 -1.035991338 0 -1.0241636992 1.6767635348 2.6469530923 0 -1.0746289289 1.3412752156 0.2641840812 0 2.1980228182 -0.4175769528 -2.8839534014 0 -1.7095592346 2.8776491407 2.5065187431 0 -1.7504665461 2.5464509547 0.1073858507 0 -2.0632337079 3.3045941552 1.2305307895 0 -1.0591800205 -2.2062486068 -2.5630960292 0 -1.9935368574 -2.7266352257 1.444919492 0 -2.3349806713 -1.0621989801 0.9319389922 0 3.2581339753 -2.6254296849 1.2877235958 0 2.6055734621 -1.0797648336 1.8713514454 0 2.6566991431 -3.2967162072 -1.179186518 0 2.2007375891 0.7022429003 0.3034610648 0 2.452153491 -2.4635442825 -3.4976404739 0 1.9800416806 1.5370073804 -2.0191688149 0 -1.7408629225 -4.4393131974 -0.4415218482 0 -0.8317317545 0.733461231 -0.5979978635 0 -1.9589055306 3.4669200408 3.3779860068 0 -2.0332289303 2.8904547155 -0.878951269 0 -0.805223833 -1.8044872266 -3.5318174423 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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/CONF24 #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 CONF24 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 2766.7559916321 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 -0.0529688037 0.000000 9.205167 0.000000 5.421551 8.769348 0.000000 4.995060 6.832298 8.534336 0.000000 5.965430 5.865467 7.444619 3.219161 0.000000 2.981619 6.535684 5.950601 2.654976 3.427214 0.000000 6.333635 4.665959 6.972201 3.942195 1.359494 3.650330 0.000000 8.098117 5.385375 9.167196 4.498494 2.193119 5.366021 2.261292 0.000000 4.657092 6.799413 6.836616 2.771101 1.454603 2.499919 2.446946 3.609762 0.000000 5.307231 6.044369 8.607656 1.856915 4.348184 2.940576 4.547921 5.361015 4.109586 0.000000 3.859126 6.539890 6.819134 1.785756 2.456531 1.265127 3.051464 4.389996 1.528364 2.785939 0.000000 5.992833 4.545259 8.295392 2.775293 4.088629 3.272436 3.850072 4.769396 4.260365 1.503311 3.187100 0.000000 7.248987 4.015024 9.238579 3.363842 4.129853 4.387638 3.813491 4.121037 4.719107 2.520965 4.001258 1.399327 0.000000 5.679556 4.019959 7.254040 3.727230 4.437752 3.134215 3.874536 5.313137 4.540327 2.520237 3.491892 1.396977 2.406004 0.000000 2.734846 6.671936 4.553547 4.002840 3.885449 1.401595 3.848505 5.891772 2.988302 4.228065 2.367735 4.267296 5.339783 3.718488 0.000000 8.079762 2.726014 9.260166 4.573355 4.499059 5.175302 3.799260 4.078868 5.352805 3.802218 4.871128 2.427795 1.389028 2.788103 5.860684 0.000000 6.697090 2.727121 7.261825 4.849904 4.782392 4.157459 3.856508 5.284912 5.192866 3.804165 4.458560 2.427723 2.785987 1.393364 4.420474 2.424022 0.000000 7.140076 6.198181 8.756954 3.635229 1.352483 4.587537 2.212222 1.319273 2.538308 4.864784 3.472892 4.618404 4.284039 5.239085 5.201684 4.619455 5.520212 0.000000 1.753506 7.928189 4.010730 4.985042 5.118619 2.424929 5.186137 7.206555 4.024827 5.212561 3.443416 5.458368 6.630223 4.867092 1.404610 7.203493 5.608987 6.425139 0.000000 4.026733 5.807345 4.021526 4.751475 3.763330 2.452757 3.287501 5.523165 3.322894 4.872596 3.113799 4.471235 5.329760 3.684820 1.402100 5.514467 3.930004 5.094763 2.406800 0.000000 7.817871 1.759997 8.315913 5.179093 4.790186 5.057364 3.799060 4.686820 5.545657 4.286525 5.043632 2.785850 2.396346 2.398089 5.442524 1.392666 1.389192 5.216335 6.734959 4.869762 0.000000 2.713370 8.398196 2.720490 6.311429 6.012648 3.705838 5.906342 8.041142 5.035858 6.481600 4.687768 6.553582 7.683257 5.766351 2.438197 8.082590 6.271985 7.353425 1.389826 2.791352 7.428654 0.000000 4.534314 6.413140 2.730124 6.126501 4.905422 3.720572 4.324297 6.567059 4.493857 6.205286 4.449055 5.746352 6.581981 4.795482 2.431253 6.606552 4.809809 6.220138 2.780876 1.390608 5.772706 2.422231 0.000000 4.005688 7.709301 1.757335 6.781774 5.909977 4.193872 5.534150 7.749439 5.218051 6.890194 5.079560 6.659604 7.646725 5.719632 2.796221 7.807586 5.914196 7.252262 2.394943 2.401205 6.995845 1.391227 1.390704 0.000000 7.608454 4.326611 8.121966 4.589137 2.093357 4.831658 1.321492 1.362329 3.486519 5.132065 4.115577 4.278832 3.786565 4.486866 5.143701 3.494231 4.243434 2.096733 6.497971 4.536373 3.729835 7.209022 5.495226 6.765288 0.000000 4.980592 7.736405 7.621406 2.907685 2.066926 3.235512 3.319822 3.926267 1.092263 4.565307 2.160154 4.960294 5.343735 5.433793 3.833716 6.094260 6.172677 2.659066 4.666314 4.334331 6.452911 5.711010 5.445504 6.035441 4.148254 0.000000 4.352696 7.068958 5.920011 3.724374 2.086405 2.666900 2.714383 4.228707 1.089966 4.888133 2.162021 4.945484 5.502831 4.945915 2.609825 5.993193 5.479936 3.283075 3.487324 2.794829 5.960259 4.288689 3.747519 4.385417 3.892530 1.774847 0.000000 6.140737 6.577580 9.683959 2.364896 5.113398 3.975807 5.389939 5.855895 4.952286 1.091505 3.712648 2.168075 2.770802 3.346731 5.294971 4.129154 4.541732 5.404144 6.220486 5.962819 4.837493 7.513143 7.295727 7.967773 5.800321 5.254998 5.818351 0.000000 4.556307 6.552115 8.130994 2.423644 4.921409 2.651677 5.094314 6.210989 4.417149 1.088371 2.924883 2.166540 3.429358 2.653213 3.859380 4.591472 4.043405 5.632436 4.623310 4.689170 4.818456 5.889392 5.936000 6.436693 5.862057 4.903656 5.029103 1.776383 0.000000 7.725171 4.863651 10.102463 3.272337 4.335141 4.913621 4.292857 4.087105 4.945503 2.724516 4.312681 2.154112 1.084609 3.391235 6.008398 2.138626 3.870365 4.197492 7.274861 6.125120 3.377285 8.412575 7.431082 8.465329 4.112430 5.369881 5.862319 2.626403 3.771375 0.000000 4.853474 4.870291 6.617756 3.915418 4.854884 2.715584 4.396518 6.068286 4.645727 2.722318 3.441384 2.149638 3.389486 1.082950 3.157585 3.870984 2.143867 5.823210 4.103856 3.337354 3.378404 4.987612 4.364810 5.080663 5.225278 5.536431 4.907237 3.627708 2.407846 4.289268 0.000000 9.070746 2.860430 10.132621 5.278322 4.960215 6.127366 4.283063 4.035630 5.994163 4.672733 5.690946 3.410945 2.154352 3.870316 6.816277 1.082258 3.401466 4.808992 8.184312 6.408289 2.151087 9.049758 7.467147 8.718701 3.642669 6.652990 6.670952 4.855463 5.546572 2.472093 4.953160 0.000000 6.789865 2.864454 6.651074 5.697980 5.409905 4.552590 4.373967 6.024112 5.740074 4.674490 5.056828 3.410183 3.868303 2.157154 4.500143 3.402359 1.082358 6.269236 5.551349 3.818773 2.148434 5.991020 4.411111 5.480236 4.852287 6.779962 5.838179 5.467627 4.730215 4.952607 2.477932 4.291058 0.000000 7.381270 7.193259 9.459471 3.703451 2.140316 5.040600 3.239896 2.146606 2.873694 5.186348 3.818812 5.209398 4.892920 5.988588 5.770578 5.406395 6.419941 1.079163 6.889030 5.861492 6.136339 7.888591 7.007303 7.928921 3.154734 2.560424 3.693815 5.591997 5.960491 4.603067 6.521259 5.552019 7.214604 0.000000 4.876490 4.869172 4.881350 4.469085 3.122429 2.676656 2.371238 4.623161 3.097180 4.558994 3.008155 3.905012 4.548082 3.184973 2.142173 4.588331 3.225589 4.375492 3.384753 1.082495 3.966093 3.873777 2.151412 3.386863 3.543337 4.182771 2.797295 5.618282 4.604405 5.361834 3.163775 5.423345 3.251382 5.254389 0.000000 2.845631 9.434355 2.865895 7.117805 6.986751 4.570516 6.955185 9.057201 5.920095 7.297638 5.557373 7.484919 8.664522 6.713360 3.414992 9.112885 7.266570 8.312468 2.147746 3.872476 8.460571 1.081142 3.404047 2.156107 8.263825 6.488303 5.161153 8.288753 6.616401 9.371147 5.865047 10.094656 6.954793 8.783206 4.954873 0.000000 5.616481 6.074451 2.871504 6.834084 5.241054 4.598619 4.443090 6.629957 5.096720 6.866098 5.206059 6.205055 6.878584 5.190338 3.411349 6.684226 4.909783 6.475675 3.863064 2.150728 5.732940 3.400931 1.082199 2.149960 5.455410 6.078951 4.358193 7.944683 6.696663 7.769598 4.910483 7.459323 4.386144 7.348627 2.484985 4.296435 0.000000 8.326849 3.552974 8.331662 5.443997 3.133120 5.535678 2.099037 2.155370 4.470033 5.710283 4.975915 4.630531 4.004846 4.666412 5.735763 3.327966 4.099827 3.138329 7.095368 4.937411 3.370866 7.694266 5.750474 7.096849 1.079040 5.199073 4.776638 6.357106 6.430629 4.443707 5.479860 3.323557 4.605583 4.167452 3.879328 8.767217 5.530658 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156141 0.1177887 0.0996327 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= 1256 1256 1256 1256 1256 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77993108421 -2653.85948705609 -0.079555971884 -2653.85912025342 0.000366802667 -2653.86009644757 -0.000976194144 -2653.86012692178 -0.000030474217 -2653.86013564910 -0.000008727317 -2653.86013754567 -0.000001896573 -2653.86013760580 -0.000000060123 -2653.86013763085 -0.000000025053 -2653.86013763247 -0.000000001626 -2653.86013763251 -0.000000000034 -2653.86013763200 0.000000000509 -2653.86013763247 -0.000000000468 -2653.86013763 13 2.645915608565e+03 -1.179476928243e+04 3.728290513407e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT30579.100S Wed Jul 21 19:37:31 2021 GINC-CIBELES2-138 PAULAPLA 21-Jul-2021 0 Single Point imibenconazole_cis CONF24 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8601376 RMSD=3.336e-09 Dipole=0.0849249,-0.8261691,0.7042126 Quadrupole=5.1523218,1.2200956,-6.3724175,0.9422509,-0.2064515,-6.7812942 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.5830811135 1.1356814094 4.2555108504 0 1.9803260631 0.1613733867 -4.53168291 0 -2.9201654467 4.8277116773 1.0461236485 0 0.9120382143 -2.7817718941 1.5409562934 0 -1.5138797076 -2.3126077884 -0.5224881769 0 0.0878153657 -0.2636117115 1.7095479518 0 -1.1942876415 -1.4277300512 -1.5038533229 0 -1.2588675081 -3.5329800267 -2.3267696824 0 -1.6194835116 -1.8815301229 0.8627519686 0 2.4808908671 -1.8739269454 1.1376540315 0 -0.2585420224 -1.44051975 1.4005653974 0 2.4527720505 -1.3534348825 -0.2723958336 0 2.5300355936 -2.2342953255 -1.356937222 0 2.2686901156 0.0081247227 -0.5250093183 0 -0.7012182753 0.8815733734 1.5350595709 0 2.4071020076 -1.7765497212 -2.6626003624 0 2.139502605 0.4836044616 -1.82834835 0 -1.5298446648 -3.5637156494 -1.035991338 0 -1.0241636992 1.6767635348 2.6469530923 0 -1.0746289289 1.3412752156 0.2641840812 0 2.1980228182 -0.4175769528 -2.8839534014 0 -1.7095592346 2.8776491407 2.5065187431 0 -1.7504665461 2.5464509547 0.1073858507 0 -2.0632337079 3.3045941552 1.2305307895 0 -1.0591800205 -2.2062486068 -2.5630960292 0 -1.9935368574 -2.7266352257 1.444919492 0 -2.3349806713 -1.0621989801 0.9319389922 0 3.2581339753 -2.6254296849 1.2877235958 0 2.6055734621 -1.0797648336 1.8713514454 0 2.6566991431 -3.2967162072 -1.179186518 0 2.2007375891 0.7022429003 0.3034610648 0 2.452153491 -2.4635442825 -3.4976404739 0 1.9800416806 1.5370073804 -2.0191688149 0 -1.7408629225 -4.4393131974 -0.4415218482 0 -0.8317317545 0.733461231 -0.5979978635 0 -1.9589055306 3.4669200408 3.3779860068 0 -2.0332289303 2.8904547155 -0.878951269 0 -0.805223833 -1.8044872266 -3.5318174423