Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization imibenconazole_cis CONF153 gas EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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-2564630/Gau-20272.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564630/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF153/o #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 CONF153 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 1.7278 1.7278 1.7252 1.8175 1.7491 1.3373 1.4352 1.3434 1.2613 1.3889 1.3094 1.3056 1.3507 1.5161 1.0897 1.0906 1.4999 1.0918 1.0892 1.3915 1.3895 1.384 1.0834 1.3868 1.0818 1.3956 1.3938 1.3868 1.0811 1.3846 1.0813 1.0793 1.3854 1.3826 1.0823 1.384 1.0808 1.3864 1.0808 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.9865 121.4021 109.7474 128.7637 123.1977 102.5495 102.7781 112.88 109.7353 107.4519 110.1493 108.8147 107.6348 113.1271 103.9773 108.7757 111.1518 111.7214 107.6756 120.716 113.8026 125.4289 120.6092 120.8494 118.5398 121.1342 119.8425 119.0198 121.0532 119.6748 119.2702 122.1444 119.8822 117.8238 119.2839 120.4657 120.2504 119.3302 120.3701 120.2997 110.0169 123.0401 126.9428 119.4269 119.0257 121.5471 121.363 118.462 120.1707 119.6254 119.7163 120.6583 119.1751 120.1033 120.7213 119.4781 120.207 120.3146 119.4249 119.9649 120.6097 114.9062 121.7866 123.3063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -70.8969 168.3958 53.8705 -7.2868 170.2175 177.2414 0.3479 -99.3272 137.4012 20.6469 76.9223 -46.3493 -163.1036 -0.4707 179.674 -177.07 3.0747 178.8907 1.6932 82.0382 -102.5065 -0.1248 179.5473 0.3623 -179.7895 -0.1471 -179.8136 35.8075 -146.8257 158.8492 -23.784 -83.3803 93.9865 -61.9296 118.538 54.6131 -124.9194 174.9166 -4.6159 -179.424 1.264 0.119 -179.1929 179.3081 -1.1888 -0.2339 179.2693 -0.0383 179.9299 179.2792 -0.7526 0.266 -179.8196 -179.2391 0.6754 -3.9905 175.8204 -179.5351 0.2759 -176.2789 2.9655 -0.6296 178.6148 -179.8726 0.0691 0.1591 -179.8991 179.7604 -0.1813 -0.1541 179.9042 -179.9749 -0.1564 0.2134 -179.9681 0.488 -179.7219 -178.7437 1.0464 179.8869 -0.367 0.0696 179.8157 179.7679 0.0232 -0.022 -179.7667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 685 A 660 A 1069 685 2681.4943782944 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= 1.05D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.11D-07 NBFU= 658 Berny optimization. local minimum Step number 13 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00538 0.00730 0.00972 0.01483 0.01646 0.01810 0.01952 0.02136 0.02193 0.02195 0.02238 0.02248 0.02253 0.02262 0.02267 0.02271 0.02278 0.02280 0.02282 0.02286 0.02289 0.02291 0.02299 0.02469 0.02615 0.02618 0.03004 0.03453 0.04521 0.05638 0.06105 0.06421 0.06743 0.07231 0.10286 0.11573 0.13419 0.14172 0.15717 0.15936 0.15990 0.15997 0.16000 0.16000 0.16003 0.16003 0.16028 0.17631 0.21937 0.22206 0.22401 0.23003 0.23036 0.23469 0.23745 0.24034 0.24451 0.24666 0.24745 0.24978 0.24999 0.25003 0.25065 0.25354 0.26526 0.28772 0.30511 0.31392 0.32371 0.32762 0.32916 0.34389 0.34602 0.34742 0.34901 0.35153 0.35523 0.35594 0.35723 0.35799 0.35837 0.35858 0.35893 0.35904 0.36593 0.37145 0.41513 0.43173 0.43318 0.43363 0.44109 0.46800 0.47301 0.47443 0.47787 0.48003 0.48094 0.48139 0.48328 0.48559 0.49882 0.52933 0.53515 0.55731 0.60624 0.69677 0.80628 -3.81329189e-07 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 3.32379 3.32503 3.31823 3.49254 3.34616 2.57062 2.73926 2.55935 2.39911 2.64748 2.49730 2.49128 2.57660 2.88949 2.05996 2.06223 2.84715 2.06398 2.05806 2.64302 2.64008 2.62890 2.04999 2.63263 2.04608 2.65241 2.64984 2.63153 2.04540 2.62807 2.04573 2.03940 2.62954 2.62468 2.04759 2.62634 2.04326 2.63138 2.04493 2.03909 1.75049 2.11763 1.91226 2.25200 2.15453 1.78692 1.79564 1.98666 1.90641 1.86756 1.90616 1.90169 1.89309 1.98782 1.79750 1.88048 1.94484 1.94904 1.89613 2.10592 2.00019 2.17617 2.10751 2.10534 2.07034 2.11406 2.08910 2.07995 2.11248 2.08557 2.08501 2.13828 2.08675 2.05415 2.07756 2.10936 2.09627 2.07889 2.10739 2.09690 1.92269 2.14116 2.21933 2.08881 2.07026 2.12411 2.11929 2.06250 2.10136 2.08474 2.08543 2.11302 2.07542 2.09844 2.10933 2.08178 2.10428 2.09712 2.08075 2.09093 2.11151 2.00725 2.12368 2.15223 -1.22991 2.94461 0.94233 -0.11714 2.98085 3.09535 0.00381 -1.76345 2.38433 0.33840 1.31743 -0.81797 -2.86390 -0.00586 3.13529 -3.09242 0.04873 3.11709 0.02371 1.44585 -1.79418 -0.00066 3.13305 0.00503 -3.13609 -0.00273 -3.13629 0.69481 -2.49240 2.83035 -0.35686 -1.38775 1.70822 -1.14290 1.99689 0.88125 -2.26214 3.00531 -0.13809 3.13730 0.00923 -0.00252 -3.13059 -3.14087 -0.01651 -0.00105 3.12332 0.00045 -3.14066 3.12859 -0.01252 0.00659 -3.14044 -3.11778 0.01838 -0.08742 3.05704 -3.13232 0.01213 -3.06573 0.06799 -0.01787 3.11585 -3.13578 0.00527 0.00534 -3.13680 3.13230 -0.00874 -0.00388 3.13825 -3.13982 0.00075 -0.00106 3.13951 0.01244 -3.13444 -3.12110 0.01520 3.14014 -0.00484 -0.00043 3.13778 3.13744 -0.00074 0.00112 -3.13706 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00012 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00004 0.00003 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0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00019 -0.00014 -0.00018 0.00006 -0.00017 -0.00011 -0.00007 -0.00023 -0.00010 -0.00010 -0.00023 -0.00017 -0.00017 0.00007 -0.00001 -0.00001 -0.00015 -0.00002 -0.00003 -0.00006 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 -0.00012 -0.00002 -0.00010 -0.00003 -0.00009 -0.00003 0.00002 -0.00000 -0.00005 -0.00000 -0.00007 -0.00003 -0.00008 -0.00003 0.00000 0.00024 -0.00019 0.00001 0.00017 -0.00000 -0.00004 -0.00002 0.00035 -0.00018 0.00001 0.00001 -0.00002 -0.00018 -0.00006 -0.00000 -0.00015 0.00010 0.00015 -0.00006 -0.00000 -0.00003 0.00005 -0.00002 0.00007 -0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00008 -0.00001 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00009 -0.00010 -0.00003 -0.00004 0.00007 0.00002 -0.00000 -0.00002 -0.00002 -0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00004 -0.00001 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-0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00005 0.00003 0.00003 0.00051 0.00058 0.00055 -0.00062 0.00014 0.00050 0.00088 0.00030 0.00020 0.00013 -0.00016 -0.00026 -0.00034 -0.00078 -0.00029 -0.00036 0.00013 0.00043 -0.00042 0.00065 0.00057 -0.00072 -0.00018 0.00032 -0.00021 0.00027 -0.00028 -0.00012 0.00068 0.00001 0.00081 0.00010 0.00090 -0.00010 -0.00006 -0.00014 -0.00010 -0.00017 -0.00013 -0.00003 -0.00002 -0.00006 -0.00006 0.00003 0.00007 0.00006 0.00010 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00007 -0.00002 0.00013 -0.00004 0.00022 0.00005 0.00001 0.00007 -0.00006 -0.00001 -0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00004 -0.00006 -0.00018 -0.00014 -0.00001 0.00003 0.00004 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00005 -0.00006 -0.00000 0.00000 -0.00001 -0.00000 3.32377 3.32502 3.31822 3.49255 3.34620 2.57062 2.73930 2.55936 2.39913 2.64749 2.49733 2.49131 2.57660 2.88945 2.05995 2.06224 2.84717 2.06398 2.05805 2.64303 2.64008 2.62888 2.05000 2.63262 2.04607 2.65240 2.64982 2.63154 2.04540 2.62807 2.04573 2.03938 2.62952 2.62468 2.04758 2.62634 2.04326 2.63137 2.04493 2.03910 1.75065 2.11761 1.91222 2.25204 2.15451 1.78698 1.79567 1.98654 1.90653 1.86747 1.90624 1.90166 1.89315 1.98781 1.79751 1.88053 1.94477 1.94905 1.89614 2.10593 2.00011 2.17627 2.10747 2.10537 2.07035 2.11406 2.08910 2.07994 2.11247 2.08557 2.08502 2.13833 2.08668 2.05416 2.07756 2.10935 2.09628 2.07889 2.10738 2.09690 1.92269 2.14115 2.21934 2.08882 2.07025 2.12411 2.11928 2.06252 2.10136 2.08474 2.08543 2.11302 2.07541 2.09844 2.10933 2.08178 2.10426 2.09713 2.08074 2.09094 2.11150 2.00720 2.12370 2.15225 -1.22940 2.94519 0.94288 -0.11776 2.98099 3.09585 0.00468 -1.76314 2.38454 0.33853 1.31727 -0.81824 -2.86424 -0.00664 3.13500 -3.09278 0.04886 3.11752 0.02330 1.44650 -1.79361 -0.00138 3.13287 0.00535 -3.13630 -0.00245 -3.13657 0.69469 -2.49172 2.83036 -0.35605 -1.38765 1.70912 -1.14300 1.99682 0.88111 -2.26225 3.00514 -0.13822 3.13728 0.00921 -0.00259 -3.13065 -3.14085 -0.01644 -0.00098 3.12342 0.00048 -3.14065 3.12861 -0.01252 0.00657 -3.14042 -3.11784 0.01835 -0.08729 3.05700 -3.13210 0.01218 -3.06572 0.06805 -0.01793 3.11584 -3.13578 0.00529 0.00535 -3.13677 3.13231 -0.00876 -0.00392 3.13820 -3.14000 0.00061 -0.00107 3.13954 0.01248 -3.13440 -3.12112 0.01519 3.14013 -0.00486 -0.00048 3.13772 3.13744 -0.00074 0.00111 -3.13707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000015 0.001706 0.000395 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.626100e-07 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 1.7589 1.7595 1.7559 1.8482 1.7707 1.3603 1.4496 1.3543 1.2696 1.401 1.3215 1.3183 1.3635 1.5291 1.0901 1.0913 1.5066 1.0922 1.0891 1.3986 1.3971 1.3912 1.0848 1.3931 1.0827 1.4036 1.4022 1.3925 1.0824 1.3907 1.0826 1.0792 1.3915 1.3889 1.0835 1.3898 1.0812 1.3925 1.0821 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 38 100.2954 121.3314 109.5642 129.0301 123.4453 102.3829 102.8827 113.8272 109.2294 107.0032 109.2152 108.9591 108.4662 113.8939 102.9893 107.7435 111.4309 111.6718 108.6404 120.6604 114.6023 124.6855 120.7512 120.627 118.6218 121.1266 119.6967 119.1723 121.0363 119.4943 119.4622 122.5142 119.5619 117.6939 119.0354 120.8572 120.1074 119.1114 120.7445 120.1434 110.162 122.6796 127.1584 119.68 118.6173 121.7026 121.4265 118.1727 120.3992 119.4467 119.4864 121.0669 118.9126 120.2316 120.8558 119.2771 120.5662 120.156 119.218 119.8014 120.9803 115.0072 121.6777 123.3135 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -70.4684 168.7135 53.9917 -6.7115 170.7902 177.3508 0.2181 -101.0381 136.6123 19.3891 75.4833 -46.8663 -164.0896 -0.3355 179.6389 -177.1824 2.792 178.5962 1.3588 82.841 -102.7988 -0.0379 179.5103 0.2883 -179.6847 -0.1562 -179.6961 39.8097 -142.8039 162.1671 -20.4465 -79.5124 97.8741 -65.4835 114.4132 50.4921 -129.6112 172.1916 -7.9117 179.7541 0.5289 -0.1446 -179.3698 -179.9588 -0.9458 -0.0599 178.953 0.026 -179.9467 179.2552 -0.7175 0.3778 -179.9339 -178.6355 1.0529 -5.0089 175.1552 -179.4688 0.6953 -175.6536 3.8953 -1.024 178.5249 -179.6669 0.302 0.306 -179.7251 179.4678 -0.5011 -0.2225 179.8087 -179.8984 0.0432 -0.0608 179.8808 0.713 -179.5902 -178.8259 0.8708 179.9168 -0.2774 -0.0244 179.7813 179.7622 -0.0424 0.0642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0474196227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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3.412751 2.156723 3.869573 6.817356 1.082380 3.400862 8.734843 8.201395 6.519086 2.150091 9.150541 7.662625 8.900290 8.648152 7.515193 6.275062 4.865060 5.545534 2.475176 4.952181 0.000000 7.142532 2.863020 7.380830 5.876939 7.889403 4.617571 8.537649 9.830737 6.623566 4.679546 5.476743 3.411477 3.868058 2.157467 4.831404 3.401559 1.082551 8.760982 5.993141 4.230684 2.148965 6.568344 4.997724 6.126117 9.647221 6.835130 6.548494 5.402996 4.703767 4.952803 2.479172 4.290351 0.000000 2.986390 10.359582 7.599259 4.093935 2.139465 4.086114 3.243626 2.149743 2.858603 5.465814 3.405981 6.506997 7.325331 6.990462 4.409256 8.437328 8.149391 1.079204 4.066623 5.653076 8.793682 5.081481 6.426513 6.172255 3.156691 2.789651 3.841642 6.016366 5.245218 7.272895 6.652800 9.172440 8.697830 0.000000 4.878271 5.105460 4.880545 4.693197 5.354921 2.619316 6.177115 7.464136 3.914191 4.616512 3.385615 3.960117 4.605126 3.296909 2.138926 4.696721 3.415065 6.281571 3.378650 1.083536 4.144395 3.870516 2.150867 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5.142108 4.598165 6.839256 7.136403 7.121218 8.798770 9.089073 10.465158 4.168622 8.262288 9.045057 9.955267 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551202 0.1229688 0.0770273 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= 666 666 666 666 666 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 2654.2958195755 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 -0.0469186115 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2663.0677261339 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 -0.0477141245 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2639.9036435863 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 -0.0463953066 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2659.2824958871 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 -0.0473377074 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2653.1005581984 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 -0.0470244376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2653.8281818412 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 -0.0471150258 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.9693824698 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 -0.0472581874 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.1580443982 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 -0.0472086328 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2655.1887853018 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 -0.0471669809 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2654.8657639724 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 -0.0471501834 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2655.0659071024 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 -0.0471597541 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.5228617326 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 -0.0472505718 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.57D-07 NBFU= 658 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= 666 666 666 666 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14332359557 -2653.29137784729 -0.148054251717 -2653.65529077259 -0.363912925306 -2653.72313500094 -0.067844228348 -2653.76726803029 -0.044133029352 -2653.76893534490 -0.001667314602 -2653.76925286587 -0.000317520973 -2653.76928253679 -0.000029670924 -2653.76928451255 -0.000001975754 -2653.76928513325 -0.000000620701 -2653.76928516528 -0.000000032027 -2653.76928516871 -0.000000003432 -2653.76928516944 -0.000000000733 -2653.76928516926 0.000000000176 -2653.76928516922 0.000000000044 -2653.76928516926 -0.000000000035 -2653.76928516936 -0.000000000108 -2653.76928517 17 2.647039884702e+03 -1.162391002789e+04 3.641653899344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 4.03144178e-01 4.14321400e-01 2.01107299e-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 -0.004175557 -0.008437328 0.011539557 0.006687313 0.007316043 -0.010786192 -0.007203340 0.012658716 -0.001422411 -0.000165196 -0.011988974 0.001103738 -0.000954736 0.011735472 0.001061606 0.007260888 0.004518466 0.002995450 0.006249456 -0.004487794 -0.017579878 -0.006889186 -0.010393290 0.009551347 -0.001473726 0.007656330 -0.004508957 0.005475842 0.000891552 0.005473863 -0.002075523 -0.002954314 -0.002033789 0.000797018 -0.000657044 0.002226755 -0.000141994 -0.004958947 -0.001082378 -0.001155266 0.003062780 0.004154401 -0.000662503 0.000657573 -0.001940806 0.001273837 -0.003681571 -0.003988222 0.000206854 0.005199767 0.001903809 -0.003770955 0.011386716 0.012022968 0.000547653 0.004744712 -0.003164994 0.004066667 0.000426805 -0.004078311 -0.003097972 -0.003094687 0.004449348 -0.003928428 0.001214748 0.003537578 0.002123313 0.002246442 -0.004677858 0.003194156 -0.005496879 0.000665993 -0.002238036 -0.017592876 -0.003451686 -0.000025303 0.000338406 0.001218264 0.000221462 -0.000493864 -0.000837643 0.000116532 -0.001173245 -0.000359609 -0.000754062 0.000585449 -0.000199039 -0.000198446 -0.000984555 0.000170511 -0.000758354 0.000210556 0.000761858 0.000561602 -0.000075859 -0.001095608 0.000347287 0.001078067 -0.000413235 0.000376653 0.000612101 -0.000207391 0.000672512 -0.000690566 -0.000456289 -0.000393359 0.000169417 0.000407966 -0.000106058 0.001023524 -0.000659136 -0.000011044 -0.000571849 -0.000301580 0.017592876 0.004914667 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77321506673 -2653.77364549658 -0.000430429848 -2653.77364505085 0.000000445725 -2653.77364849848 -0.000003447632 -2653.77364871023 -0.000000211749 -2653.77364875933 -0.000000049098 -2653.77364876464 -0.000000005309 -2653.77364876521 -0.000000000570 -2653.77364876550 -0.000000000286 -2653.77364876493 0.000000000568 -2653.77364876527 -0.000000000341 -2653.77364876513 0.000000000135 -2653.77364877 12 2.646274477810e+03 -1.157329627385e+04 3.616772536110e+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) PT136721S Thu Jul 22 04:49:12 2021 5.17416831e-01 3.48483636e-01 1.96471001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7736488 5.236E-9 2.07E-5 -1.1198108,-2.2278458,3.3476566,-9.3192246,5.5441425,3.459789 C01 [X(C17H13Cl3N4S1)] 0.5219971 0.3917501 -0.042577 0.000001591 0.000007114 0.000013741 0.000000580 0.000003236 -0.000001980 -0.000003868 0.000003586 0.000002038 0.000020027 -0.000007648 0.000022977 -0.000051289 -0.000008808 -0.000044249 0.000019541 0.000008555 0.000017892 0.000098447 0.000003597 0.000044365 0.000007275 -0.000015997 -0.000003412 -0.000012817 0.000045455 0.000008299 -0.000029293 -0.000029185 0.000016550 -0.000048953 0.000007927 -0.000082528 0.000017125 0.000014020 -0.000018006 0.000002163 0.000004121 -0.000001387 0.000013196 0.000002490 -0.000000225 -0.000032486 0.000013572 0.000012771 -0.000003366 -0.000001619 0.000002178 -0.000002574 -0.000004963 -0.000002599 0.000036604 -0.000002073 0.000043569 -0.000006221 0.000019634 -0.000023840 0.000016998 -0.000019314 0.000012606 -0.000005700 -0.000004640 0.000011238 -0.000000442 -0.000014336 0.000011124 -0.000010238 0.000004769 0.000009914 0.000016618 -0.000009555 -0.000007223 -0.000082083 -0.000005649 -0.000020815 0.000004320 -0.000003135 -0.000001390 0.000005539 -0.000010396 -0.000000081 0.000012700 0.000004749 -0.000002928 0.000007316 -0.000000685 -0.000006096 0.000000507 0.000000403 -0.000000877 0.000005650 -0.000000832 -0.000000967 -0.000000009 0.000000073 -0.000000117 0.000000569 0.000000534 0.000002153 0.000001179 -0.000005483 -0.000011410 -0.000002275 0.000001009 0.000000115 -0.000000025 0.000001059 0.000000773 0.000001281 -0.000001467 -0.000001057 0.000002413 -0.000000118 -0.000001115 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-CIBELES2-329 PAULAPLA Optimization imibenconazole_cis CONF153 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 CONF153 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/CONF153/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 1.7589 1.7595 1.7559 1.8482 1.7707 1.3603 1.4496 1.3543 1.2696 1.401 1.3215 1.3183 1.3635 1.5291 1.0901 1.0913 1.5066 1.0922 1.0891 1.3986 1.3971 1.3912 1.0848 1.3931 1.0827 1.4036 1.4022 1.3925 1.0824 1.3907 1.0826 1.0792 1.3915 1.3889 1.0835 1.3898 1.0812 1.3925 1.0821 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 38 100.2954 121.3314 109.5642 129.0301 123.4453 102.3829 102.8827 113.8272 109.2294 107.0032 109.2152 108.9591 108.4662 113.8939 102.9893 107.7435 111.4309 111.6718 108.6404 120.6604 114.6023 124.6855 120.7512 120.627 118.6218 121.1266 119.6967 119.1723 121.0363 119.4943 119.4622 122.5142 119.5619 117.6939 119.0354 120.8572 120.1074 119.1114 120.7445 120.1434 110.162 122.6796 127.1584 119.68 118.6173 121.7026 121.4265 118.1727 120.3992 119.4467 119.4864 121.0669 118.9126 120.2316 120.8558 119.2771 120.5662 120.156 119.218 119.8014 120.9803 115.0072 121.6777 123.3135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -70.4684 168.7135 53.9917 -6.7115 170.7902 177.3508 0.2181 -101.0381 136.6123 19.3891 75.4833 -46.8663 -164.0896 -0.3355 179.6389 -177.1824 2.792 178.5962 1.3588 82.841 -102.7988 -0.0379 179.5103 0.2883 -179.6847 -0.1562 -179.6961 39.8097 -142.8039 162.1671 -20.4465 -79.5124 97.8741 -65.4835 114.4132 50.4921 -129.6112 172.1916 -7.9117 179.7541 0.5289 -0.1446 -179.3698 -179.9588 -0.9458 -0.0599 178.953 0.026 -179.9467 179.2552 -0.7175 0.3778 -179.9339 -178.6355 1.0529 -5.0089 175.1552 -179.4688 0.6953 -175.6536 3.8953 -1.024 178.5249 -179.6669 0.302 0.306 -179.7251 179.4678 -0.5011 -0.2225 179.8087 -179.8984 0.0432 -0.0608 179.8808 0.713 -179.5902 -178.8259 0.8708 179.9168 -0.2774 -0.0244 179.7813 179.7622 -0.0424 0.0642 -179.7404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00192 0.00266 0.00656 0.00737 0.01054 0.01510 0.01701 0.01718 0.01746 0.01754 0.01867 0.02033 0.02207 0.02219 0.02323 0.02418 0.02455 0.02524 0.02577 0.02624 0.02697 0.02839 0.02911 0.02954 0.02984 0.03560 0.03689 0.04527 0.04907 0.05094 0.05757 0.06030 0.07150 0.07217 0.08859 0.09100 0.10857 0.11219 0.11298 0.11542 0.11575 0.11616 0.11884 0.12141 0.12492 0.12722 0.12974 0.14934 0.15724 0.15943 0.16173 0.16662 0.17298 0.17769 0.18143 0.18462 0.19195 0.19246 0.19376 0.19510 0.20318 0.20801 0.21351 0.22049 0.22828 0.23574 0.25391 0.25454 0.25699 0.25791 0.29190 0.29669 0.31047 0.31613 0.32752 0.33561 0.33605 0.34463 0.34665 0.35337 0.35440 0.35821 0.35953 0.36092 0.36155 0.36163 0.36433 0.36959 0.37099 0.38078 0.38240 0.41150 0.41261 0.41818 0.42010 0.44854 0.45722 0.46164 0.46285 0.46374 0.47488 0.50482 0.50769 0.50941 0.54746 0.60397 0.74986 Angle between quadratic step and forces= 72.78 degrees. 1 2 3 0.00149498 0.00000100 0.00000000 0.00000063 0.00000001 0.00000001 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 3.32379 3.32503 3.31823 3.49254 3.34616 2.57062 2.73926 2.55935 2.39911 2.64748 2.49730 2.49128 2.57660 2.88949 2.05996 2.06223 2.84715 2.06398 2.05806 2.64302 2.64008 2.62890 2.04999 2.63263 2.04608 2.65241 2.64984 2.63153 2.04540 2.62807 2.04573 2.03940 2.62954 2.62468 2.04759 2.62634 2.04326 2.63138 2.04493 2.03909 1.75049 2.11763 1.91226 2.25200 2.15453 1.78692 1.79564 1.98666 1.90641 1.86756 1.90616 1.90169 1.89309 1.98782 1.79750 1.88048 1.94484 1.94904 1.89613 2.10592 2.00019 2.17617 2.10751 2.10534 2.07034 2.11406 2.08910 2.07995 2.11248 2.08557 2.08501 2.13828 2.08675 2.05415 2.07756 2.10936 2.09627 2.07889 2.10739 2.09690 1.92269 2.14116 2.21933 2.08881 2.07026 2.12411 2.11929 2.06250 2.10136 2.08474 2.08543 2.11302 2.07542 2.09844 2.10933 2.08178 2.10428 2.09712 2.08075 2.09093 2.11151 2.00725 2.12368 2.15223 -1.22991 2.94461 0.94233 -0.11714 2.98085 3.09535 0.00381 -1.76345 2.38433 0.33840 1.31743 -0.81797 -2.86390 -0.00586 3.13529 -3.09242 0.04873 3.11709 0.02371 1.44585 -1.79418 -0.00066 3.13305 0.00503 -3.13609 -0.00273 -3.13629 0.69481 -2.49240 2.83035 -0.35686 -1.38775 1.70822 -1.14290 1.99689 0.88125 -2.26214 3.00531 -0.13809 3.13730 0.00923 -0.00252 -3.13059 -3.14087 -0.01651 -0.00105 3.12332 0.00045 -3.14066 3.12859 -0.01252 0.00659 -3.14044 -3.11778 0.01838 -0.08742 3.05704 -3.13232 0.01213 -3.06573 0.06799 -0.01787 3.11585 -3.13578 0.00527 0.00534 -3.13680 3.13230 -0.00874 -0.00388 3.13825 -3.13982 0.00075 -0.00106 3.13951 0.01244 -3.13444 -3.12110 0.01520 3.14014 -0.00484 -0.00043 3.13778 3.13744 -0.00074 0.00112 -3.13706 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00012 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00004 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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00003 0.00004 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 -0.00014 0.00023 -0.00006 0.00011 0.00004 0.00002 0.00007 0.00005 0.00003 -0.00002 -0.00008 -0.00002 0.00001 0.00012 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 -0.00004 -0.00000 0.00000 -0.00002 -0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00001 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-0.00003 -0.00005 0.00004 0.00002 0.00019 0.00001 0.00027 0.00009 -0.00004 -0.00001 -0.00010 -0.00008 0.00007 0.00003 0.00005 0.00002 -0.00006 -0.00002 -0.00004 0.00000 -0.00021 -0.00016 -0.00003 0.00002 0.00004 0.00005 0.00002 0.00003 -0.00003 -0.00003 -0.00008 -0.00008 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00014 0.00023 -0.00006 0.00011 0.00004 0.00002 0.00007 0.00005 0.00003 -0.00002 -0.00008 -0.00002 0.00001 0.00012 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00005 -0.00004 -0.00000 0.00000 -0.00002 -0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00010 -0.00004 0.00000 0.00002 -0.00009 0.00002 0.00002 -0.00013 0.00000 -0.00008 0.00008 0.00003 0.00012 0.00007 0.00007 0.00015 -0.00013 -0.00012 -0.00002 -0.00014 -0.00002 0.00019 0.00003 -0.00005 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00011 -0.00015 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 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2.83062 -0.35600 -1.38728 1.70928 -1.14165 1.99814 0.88255 -2.26085 3.00640 -0.13700 3.13723 0.00923 -0.00259 -3.13059 -3.14079 -0.01650 -0.00097 3.12332 0.00047 -3.14064 3.12854 -0.01256 0.00656 -3.14049 -3.11774 0.01839 -0.08723 3.05705 -3.13205 0.01223 -3.06577 0.06797 -0.01797 3.11577 -3.13571 0.00530 0.00539 -3.13678 3.13225 -0.00876 -0.00392 3.13826 -3.14003 0.00059 -0.00109 3.13953 0.01249 -3.13439 -3.12108 0.01522 3.14011 -0.00487 -0.00051 3.13770 3.13747 -0.00071 0.00114 -3.13704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000015 0.006440 0.001495 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.454394e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2656.5228617326 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 -0.0472505718 0.000000 9.406405 0.000000 5.422593 9.403419 0.000000 4.715202 7.006286 8.514670 0.000000 4.162881 9.040056 7.833761 3.033695 0.000000 3.049601 6.512937 5.955048 2.653284 3.619752 0.000000 5.512759 9.305491 8.991216 3.404811 1.360315 4.644681 0.000000 5.093845 11.037382 9.438918 4.392499 2.191589 5.432569 2.264706 0.000000 3.690997 7.862007 6.696082 2.779887 1.449553 2.481760 2.449966 3.604172 0.000000 5.192715 6.056242 8.668753 1.848171 4.762078 2.847568 5.247033 6.092847 4.210072 0.000000 3.432775 6.959120 6.790224 1.770710 2.495995 1.269553 3.409887 4.371273 1.529050 2.778655 0.000000 5.954771 4.549610 8.466215 2.818059 5.528607 3.133817 5.951774 7.168987 4.678683 1.506649 3.320871 0.000000 7.136298 4.019382 9.381122 3.381953 6.009572 4.202248 6.142941 7.659262 5.237734 2.526077 4.124720 1.398628 0.000000 5.837747 4.020841 7.621798 3.844834 6.206894 3.106656 6.828227 7.979915 5.131347 2.523184 3.771076 1.397070 2.404159 0.000000 2.740169 6.887526 4.557045 3.989709 4.185903 1.400986 5.334797 6.032258 2.913314 4.201435 2.352675 4.272149 5.296234 3.881079 0.000000 8.052564 2.728420 9.534081 4.650870 7.027602 5.028847 7.140399 8.821516 6.106077 3.810485 5.108101 2.429621 1.391152 2.787218 5.887520 0.000000 6.921374 2.727446 7.797165 5.002526 7.201964 4.152587 7.745821 9.106851 6.018063 3.809462 4.827989 2.428899 2.785526 1.393126 4.648035 2.423229 0.000000 3.864892 10.150227 8.171958 3.726221 1.354348 4.250151 2.217787 1.318326 2.531408 5.341933 3.294348 6.345645 6.980993 6.996352 4.747219 8.097115 8.113932 0.000000 1.758873 8.219989 4.011261 4.850368 4.483205 2.459017 5.782622 6.000136 3.479538 5.169434 3.219060 5.484600 6.594557 5.088609 1.403593 7.256770 5.913223 4.683671 0.000000 4.029117 6.131240 4.018810 4.865647 5.131551 2.422286 6.132987 7.142570 3.720329 4.917321 3.313664 4.550851 5.384391 3.896680 1.402237 5.643331 4.237835 5.886867 2.401196 0.000000 7.943682 1.759532 8.780776 5.318222 7.555034 4.992822 7.870580 9.472492 6.442832 4.296736 5.393161 2.790093 2.398954 2.400012 5.592554 1.392547 1.390716 8.596243 6.942754 5.117936 0.000000 2.715573 8.823307 2.719802 6.200852 5.577811 3.731525 6.860525 7.048721 4.566064 6.475810 4.516274 6.639180 7.713685 6.059890 2.441117 8.219680 6.681925 5.748488 1.391492 2.787158 7.741440 0.000000 4.538195 6.899971 2.729954 6.208226 6.108536 3.702553 7.153741 8.045284 4.746336 6.271935 4.579067 5.882192 6.696441 5.090129 2.434408 6.821968 5.243117 6.766644 2.779425 1.388921 6.141423 2.421326 0.000000 4.008085 8.226160 1.755934 6.766210 6.290728 4.199436 7.467206 7.993639 5.091479 6.933081 5.055625 6.793839 7.743688 6.047548 2.801116 8.017659 6.383349 6.696279 2.395364 2.399932 7.381959 1.389800 1.392466 0.000000 5.895280 10.511380 9.827010 4.160684 2.089944 5.557078 1.321517 1.363480 3.484240 5.983239 4.349063 6.897835 7.146928 7.827991 6.257651 8.240928 8.845986 2.097283 6.498327 7.200040 9.016843 7.574331 8.182576 8.340094 0.000000 3.134777 8.286336 5.773258 3.700990 2.080942 2.636129 3.236912 3.991974 1.090082 4.926613 2.150212 5.340567 6.025436 5.549704 2.524993 6.800376 6.383157 2.787261 2.764379 3.330447 6.948634 3.675311 4.113733 4.247158 4.117683 0.000000 4.685313 7.418860 6.949952 3.149724 2.053600 3.040034 2.506437 4.211724 1.091287 4.555183 2.147825 4.741478 5.035433 5.223610 3.409473 5.739661 5.910524 3.343678 4.192526 3.841964 6.131102 5.141759 4.849796 5.409057 3.755208 1.769966 0.000000 6.009052 6.538204 9.741545 2.348637 5.343117 3.900631 5.652511 6.388478 5.022347 1.092212 3.689617 2.159964 2.791488 3.299777 5.268308 4.127671 4.490012 5.824983 6.169595 6.009273 4.806466 7.498007 7.363048 8.006280 6.241183 5.818950 5.354336 0.000000 4.513335 6.537304 8.183981 2.414263 4.958354 2.597644 5.673771 6.201334 4.370737 1.089080 2.866895 2.160554 3.429982 2.631856 3.840664 4.587175 4.021574 5.338317 4.614707 4.702348 4.806549 5.906434 5.973769 6.475316 6.323949 4.894356 4.913765 1.771841 0.000000 7.504931 4.869191 10.136233 3.217836 5.843623 4.692415 5.763750 7.307534 5.308012 2.729293 4.330222 2.153204 1.084811 3.389771 5.894421 2.140873 3.870288 6.801599 7.141404 6.119624 3.379957 8.334567 7.466481 8.462058 6.683093 6.223663 5.075928 2.688174 3.781170 0.000000 5.120029 4.871266 7.022514 4.034299 6.193591 2.773211 6.998691 7.889691 5.111692 2.720895 3.703298 2.147931 3.386701 1.082739 3.395093 3.869842 2.144044 6.823158 4.422529 3.573448 3.380391 5.363862 4.681909 5.460677 7.921803 5.369246 5.396833 3.568800 2.377371 4.286568 0.000000 9.001398 2.863203 10.382257 5.342301 7.607383 5.964746 7.547033 9.360237 6.766079 4.681673 5.910727 3.412751 2.156723 3.869573 6.817356 1.082380 3.400862 8.734843 8.201395 6.519086 2.150091 9.150541 7.662625 8.900290 8.648152 7.515193 6.275062 4.865060 5.545534 2.475176 4.952181 0.000000 7.142532 2.863020 7.380830 5.876939 7.889403 4.617571 8.537649 9.830737 6.623566 4.679546 5.476743 3.411477 3.868058 2.157467 4.831404 3.401559 1.082551 8.760982 5.993141 4.230684 2.148965 6.568344 4.997724 6.126117 9.647221 6.835130 6.548494 5.402996 4.703767 4.952803 2.479172 4.290351 0.000000 2.986390 10.359582 7.599259 4.093935 2.139465 4.086114 3.243626 2.149743 2.858603 5.465814 3.405981 6.506997 7.325331 6.990462 4.409256 8.437328 8.149391 1.079204 4.066623 5.653076 8.793682 5.081481 6.426513 6.172255 3.156691 2.789651 3.841642 6.016366 5.245218 7.272895 6.652800 9.172440 8.697830 0.000000 4.878271 5.105460 4.880545 4.693197 5.354921 2.619316 6.177115 7.464136 3.914191 4.616512 3.385615 3.960117 4.605126 3.296909 2.138926 4.696721 3.415065 6.281571 3.378650 1.083536 4.144395 3.870516 2.150867 3.387228 7.341355 3.791522 3.802422 5.682761 4.600203 5.392529 3.254753 5.529941 3.487805 6.205012 0.000000 2.844456 9.881085 2.865915 6.951309 6.093343 4.604958 7.409281 7.301870 5.266633 7.276717 5.310849 7.568394 8.687715 7.015721 3.417229 9.250289 7.691147 6.047724 2.149512 3.868388 8.784807 1.081244 3.403600 2.154542 7.979409 4.315394 5.928440 8.254385 6.630581 9.274699 6.254510 10.192170 7.556005 5.252956 4.951699 0.000000 5.620271 6.639817 2.869669 6.973255 6.945587 4.571702 7.894447 8.951907 5.550087 6.963041 5.414465 6.371697 7.044475 5.490074 3.414733 6.958020 5.367298 7.699984 3.861543 2.151454 6.154636 3.399311 1.082131 2.150325 8.990126 4.974107 5.482827 8.046596 6.746222 7.865287 5.201195 7.723915 4.993557 7.425935 2.487557 4.295127 0.000000 6.960853 11.134476 10.853304 4.903507 3.130584 6.541476 2.099620 2.153948 4.471103 6.705350 5.304576 7.603886 7.707797 8.628028 7.289829 8.787395 9.614150 3.137685 7.571996 8.187139 9.671431 8.642243 9.183730 9.380515 1.079042 5.142108 4.598165 6.839256 7.136403 7.121218 8.798770 9.089073 10.465158 4.168622 8.262288 9.045057 9.955267 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551202 0.1229688 0.0770273 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.57D-07 NBFU= 658 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= 666 666 666 666 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77364876496 -2653.77364876505 -0.000000000085 -2653.77364877 2 2.646274478043e+03 -1.157329627517e+04 3.616772537205e+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. 11717 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= 750000000 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 74.09% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 4.03D+02 6.18D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 9.96D+01 2.07D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 1.07D+00 7.03D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 7.26D-03 7.22D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 2.39D-05 4.73D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 4.61D-08 1.51D-05. 69 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 6.88D-11 5.39D-07. 4 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 8.05D-14 2.00D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 1.14D-16 1.10D-09. 1 vectors produced by pass 9 Test12= 5.81D-14 1.00D-09 XBig12= 5.87D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 759 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.292 8.224 350.630 -31.043 -13.421 202.503 440.260 14.399 534.080 -73.846 -20.785 349.420 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119487.500S Thu Jul 22 06:53:47 2021 5.17416755e-01 3.48483604e-01 1.96471060e-01 3.10291972e+02 8.22401430e+00 3.50629986e+02 -3.10433506e+01 -1.34212501e+01 2.02502868e+02 -2.5460 -0.6212 0.0010 0.0013 0.0016 1.9186 10.6633 15.7530 28.8957 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 10.6565 15.7520 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-0.000006098 0.000000507 0.000000404 -0.000000877 0.000005651 -0.000000833 -0.000000969 -0.000000009 0.000000073 -0.000000117 0.000000569 0.000000535 0.000002153 0.000001179 -0.000005482 -0.000011408 -0.000002274 0.000001009 0.000000114 -0.000000023 0.000001058 0.000000771 0.000001282 -0.000001467 -0.000001058 0.000002413 -0.000000118 -0.000001115 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF15 #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 CONF153 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 2656.5228617326 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 -0.0472505718 0.000000 9.406405 0.000000 5.422593 9.403419 0.000000 4.715202 7.006286 8.514670 0.000000 4.162881 9.040056 7.833761 3.033695 0.000000 3.049601 6.512937 5.955048 2.653284 3.619752 0.000000 5.512759 9.305491 8.991216 3.404811 1.360315 4.644681 0.000000 5.093845 11.037382 9.438918 4.392499 2.191589 5.432569 2.264706 0.000000 3.690997 7.862007 6.696082 2.779887 1.449553 2.481760 2.449966 3.604172 0.000000 5.192715 6.056242 8.668753 1.848171 4.762078 2.847568 5.247033 6.092847 4.210072 0.000000 3.432775 6.959120 6.790224 1.770710 2.495995 1.269553 3.409887 4.371273 1.529050 2.778655 0.000000 5.954771 4.549610 8.466215 2.818059 5.528607 3.133817 5.951774 7.168987 4.678683 1.506649 3.320871 0.000000 7.136298 4.019382 9.381122 3.381953 6.009572 4.202248 6.142941 7.659262 5.237734 2.526077 4.124720 1.398628 0.000000 5.837747 4.020841 7.621798 3.844834 6.206894 3.106656 6.828227 7.979915 5.131347 2.523184 3.771076 1.397070 2.404159 0.000000 2.740169 6.887526 4.557045 3.989709 4.185903 1.400986 5.334797 6.032258 2.913314 4.201435 2.352675 4.272149 5.296234 3.881079 0.000000 8.052564 2.728420 9.534081 4.650870 7.027602 5.028847 7.140399 8.821516 6.106077 3.810485 5.108101 2.429621 1.391152 2.787218 5.887520 0.000000 6.921374 2.727446 7.797165 5.002526 7.201964 4.152587 7.745821 9.106851 6.018063 3.809462 4.827989 2.428899 2.785526 1.393126 4.648035 2.423229 0.000000 3.864892 10.150227 8.171958 3.726221 1.354348 4.250151 2.217787 1.318326 2.531408 5.341933 3.294348 6.345645 6.980993 6.996352 4.747219 8.097115 8.113932 0.000000 1.758873 8.219989 4.011261 4.850368 4.483205 2.459017 5.782622 6.000136 3.479538 5.169434 3.219060 5.484600 6.594557 5.088609 1.403593 7.256770 5.913223 4.683671 0.000000 4.029117 6.131240 4.018810 4.865647 5.131551 2.422286 6.132987 7.142570 3.720329 4.917321 3.313664 4.550851 5.384391 3.896680 1.402237 5.643331 4.237835 5.886867 2.401196 0.000000 7.943682 1.759532 8.780776 5.318222 7.555034 4.992822 7.870580 9.472492 6.442832 4.296736 5.393161 2.790093 2.398954 2.400012 5.592554 1.392547 1.390716 8.596243 6.942754 5.117936 0.000000 2.715573 8.823307 2.719802 6.200852 5.577811 3.731525 6.860525 7.048721 4.566064 6.475810 4.516274 6.639180 7.713685 6.059890 2.441117 8.219680 6.681925 5.748488 1.391492 2.787158 7.741440 0.000000 4.538195 6.899971 2.729954 6.208226 6.108536 3.702553 7.153741 8.045284 4.746336 6.271935 4.579067 5.882192 6.696441 5.090129 2.434408 6.821968 5.243117 6.766644 2.779425 1.388921 6.141423 2.421326 0.000000 4.008085 8.226160 1.755934 6.766210 6.290728 4.199436 7.467206 7.993639 5.091479 6.933081 5.055625 6.793839 7.743688 6.047548 2.801116 8.017659 6.383349 6.696279 2.395364 2.399932 7.381959 1.389800 1.392466 0.000000 5.895280 10.511380 9.827010 4.160684 2.089944 5.557078 1.321517 1.363480 3.484240 5.983239 4.349063 6.897835 7.146928 7.827991 6.257651 8.240928 8.845986 2.097283 6.498327 7.200040 9.016843 7.574331 8.182576 8.340094 0.000000 3.134777 8.286336 5.773258 3.700990 2.080942 2.636129 3.236912 3.991974 1.090082 4.926613 2.150212 5.340567 6.025436 5.549704 2.524993 6.800376 6.383157 2.787261 2.764379 3.330447 6.948634 3.675311 4.113733 4.247158 4.117683 0.000000 4.685313 7.418860 6.949952 3.149724 2.053600 3.040034 2.506437 4.211724 1.091287 4.555183 2.147825 4.741478 5.035433 5.223610 3.409473 5.739661 5.910524 3.343678 4.192526 3.841964 6.131102 5.141759 4.849796 5.409057 3.755208 1.769966 0.000000 6.009052 6.538204 9.741545 2.348637 5.343117 3.900631 5.652511 6.388478 5.022347 1.092212 3.689617 2.159964 2.791488 3.299777 5.268308 4.127671 4.490012 5.824983 6.169595 6.009273 4.806466 7.498007 7.363048 8.006280 6.241183 5.818950 5.354336 0.000000 4.513335 6.537304 8.183981 2.414263 4.958354 2.597644 5.673771 6.201334 4.370737 1.089080 2.866895 2.160554 3.429982 2.631856 3.840664 4.587175 4.021574 5.338317 4.614707 4.702348 4.806549 5.906434 5.973769 6.475316 6.323949 4.894356 4.913765 1.771841 0.000000 7.504931 4.869191 10.136233 3.217836 5.843623 4.692415 5.763750 7.307534 5.308012 2.729293 4.330222 2.153204 1.084811 3.389771 5.894421 2.140873 3.870288 6.801599 7.141404 6.119624 3.379957 8.334567 7.466481 8.462058 6.683093 6.223663 5.075928 2.688174 3.781170 0.000000 5.120029 4.871266 7.022514 4.034299 6.193591 2.773211 6.998691 7.889691 5.111692 2.720895 3.703298 2.147931 3.386701 1.082739 3.395093 3.869842 2.144044 6.823158 4.422529 3.573448 3.380391 5.363862 4.681909 5.460677 7.921803 5.369246 5.396833 3.568800 2.377371 4.286568 0.000000 9.001398 2.863203 10.382257 5.342301 7.607383 5.964746 7.547033 9.360237 6.766079 4.681673 5.910727 3.412751 2.156723 3.869573 6.817356 1.082380 3.400862 8.734843 8.201395 6.519086 2.150091 9.150541 7.662625 8.900290 8.648152 7.515193 6.275062 4.865060 5.545534 2.475176 4.952181 0.000000 7.142532 2.863020 7.380830 5.876939 7.889403 4.617571 8.537649 9.830737 6.623566 4.679546 5.476743 3.411477 3.868058 2.157467 4.831404 3.401559 1.082551 8.760982 5.993141 4.230684 2.148965 6.568344 4.997724 6.126117 9.647221 6.835130 6.548494 5.402996 4.703767 4.952803 2.479172 4.290351 0.000000 2.986390 10.359582 7.599259 4.093935 2.139465 4.086114 3.243626 2.149743 2.858603 5.465814 3.405981 6.506997 7.325331 6.990462 4.409256 8.437328 8.149391 1.079204 4.066623 5.653076 8.793682 5.081481 6.426513 6.172255 3.156691 2.789651 3.841642 6.016366 5.245218 7.272895 6.652800 9.172440 8.697830 0.000000 4.878271 5.105460 4.880545 4.693197 5.354921 2.619316 6.177115 7.464136 3.914191 4.616512 3.385615 3.960117 4.605126 3.296909 2.138926 4.696721 3.415065 6.281571 3.378650 1.083536 4.144395 3.870516 2.150867 3.387228 7.341355 3.791522 3.802422 5.682761 4.600203 5.392529 3.254753 5.529941 3.487805 6.205012 0.000000 2.844456 9.881085 2.865915 6.951309 6.093343 4.604958 7.409281 7.301870 5.266633 7.276717 5.310849 7.568394 8.687715 7.015721 3.417229 9.250289 7.691147 6.047724 2.149512 3.868388 8.784807 1.081244 3.403600 2.154542 7.979409 4.315394 5.928440 8.254385 6.630581 9.274699 6.254510 10.192170 7.556005 5.252956 4.951699 0.000000 5.620271 6.639817 2.869669 6.973255 6.945587 4.571702 7.894447 8.951907 5.550087 6.963041 5.414465 6.371697 7.044475 5.490074 3.414733 6.958020 5.367298 7.699984 3.861543 2.151454 6.154636 3.399311 1.082131 2.150325 8.990126 4.974107 5.482827 8.046596 6.746222 7.865287 5.201195 7.723915 4.993557 7.425935 2.487557 4.295127 0.000000 6.960853 11.134476 10.853304 4.903507 3.130584 6.541476 2.099620 2.153948 4.471103 6.705350 5.304576 7.603886 7.707797 8.628028 7.289829 8.787395 9.614150 3.137685 7.571996 8.187139 9.671431 8.642243 9.183730 9.380515 1.079042 5.142108 4.598165 6.839256 7.136403 7.121218 8.798770 9.089073 10.465158 4.168622 8.262288 9.045057 9.955267 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551202 0.1229688 0.0770273 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.57D-07 NBFU= 658 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= 666 666 666 666 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77364876532 -2653.77364877 1 2.646274477925e+03 -1.157329627523e+04 3.616772537383e+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. PT784.100S Thu Jul 22 06:54:37 2021 GINC-CIBELES2-329 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7736488 RMSD=3.404e-09 Dipole=0.521997,0.3917501,-0.0425768 Quadrupole=-1.119811,-2.2278456,3.3476567,-9.3192259,5.5441434,3.4597901 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.2592280042 0.3067941635 2.7649191322 0 4.8309012258 1.2398617947 -3.3457203362 0 -3.0870677157 4.9585853075 0.1040851379 0 0.5261663698 -2.7418128145 0.4888025523 0 -2.4752431798 -2.8511285508 0.0611363185 0 -0.1137612386 -0.1719807338 0.6511984894 0 -2.4144556745 -3.9704480496 -0.7095038454 0 -3.468650025 -4.4030294883 1.247647291 0 -1.8638613072 -1.6080441645 -0.3656621873 0 2.0949515684 -1.9287549572 1.0306380214 0 -0.5158868256 -1.3230366296 0.297459445 0 2.7811928942 -1.1418113801 -0.0555408782 0 3.3070188952 -1.7845426436 -1.1809586349 0 2.9033390145 0.2466050926 0.040295885 0 -0.8774465473 0.9928249031 0.5002844161 0 3.93768511 -1.0650889927 -2.1908852732 0 3.5354332421 0.9827461062 -0.9593808329 0 -3.1051175313 -3.136005757 1.2257660235 0 -1.86129635 1.3750683745 1.4254880046 0 -0.5852745601 1.8810856108 -0.5446538095 0 4.0431539902 0.3182361113 -2.0705683678 0 -2.5408894945 2.5840653766 1.3126667319 0 -1.2577128411 3.0890798009 -0.6776186315 0 -2.2328372973 3.4319241952 0.2554143447 0 -3.0226873426 -4.8680424777 0.0459988721 0 -2.5462930916 -0.7832111417 -0.1601980129 0 -1.720326565 -1.6771803768 -1.4452572552 0 2.7068703527 -2.7711973772 1.3604464978 0 1.8650918616 -1.3063144409 1.8942516089 0 3.2128252094 -2.8608758733 -1.2781608124 0 2.4863517153 0.7605338415 0.8972221934 0 4.3423133864 -1.5668791747 -3.0603850684 0 3.6283893493 2.0583570077 -0.8797695387 0 -3.2640439863 -2.3988192016 1.9977626481 0 0.1900193746 1.6046795954 -1.2493311527 0 -3.2959811017 2.8538855261 2.0380100115 0 -1.0255764908 3.7612387522 -1.4932916431 0 -3.1555618934 -5.8876625307 -0.2811865605 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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/CONF15 #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 CONF153 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 2656.5228617326 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 -0.0472505718 0.000000 9.406405 0.000000 5.422593 9.403419 0.000000 4.715202 7.006286 8.514670 0.000000 4.162881 9.040056 7.833761 3.033695 0.000000 3.049601 6.512937 5.955048 2.653284 3.619752 0.000000 5.512759 9.305491 8.991216 3.404811 1.360315 4.644681 0.000000 5.093845 11.037382 9.438918 4.392499 2.191589 5.432569 2.264706 0.000000 3.690997 7.862007 6.696082 2.779887 1.449553 2.481760 2.449966 3.604172 0.000000 5.192715 6.056242 8.668753 1.848171 4.762078 2.847568 5.247033 6.092847 4.210072 0.000000 3.432775 6.959120 6.790224 1.770710 2.495995 1.269553 3.409887 4.371273 1.529050 2.778655 0.000000 5.954771 4.549610 8.466215 2.818059 5.528607 3.133817 5.951774 7.168987 4.678683 1.506649 3.320871 0.000000 7.136298 4.019382 9.381122 3.381953 6.009572 4.202248 6.142941 7.659262 5.237734 2.526077 4.124720 1.398628 0.000000 5.837747 4.020841 7.621798 3.844834 6.206894 3.106656 6.828227 7.979915 5.131347 2.523184 3.771076 1.397070 2.404159 0.000000 2.740169 6.887526 4.557045 3.989709 4.185903 1.400986 5.334797 6.032258 2.913314 4.201435 2.352675 4.272149 5.296234 3.881079 0.000000 8.052564 2.728420 9.534081 4.650870 7.027602 5.028847 7.140399 8.821516 6.106077 3.810485 5.108101 2.429621 1.391152 2.787218 5.887520 0.000000 6.921374 2.727446 7.797165 5.002526 7.201964 4.152587 7.745821 9.106851 6.018063 3.809462 4.827989 2.428899 2.785526 1.393126 4.648035 2.423229 0.000000 3.864892 10.150227 8.171958 3.726221 1.354348 4.250151 2.217787 1.318326 2.531408 5.341933 3.294348 6.345645 6.980993 6.996352 4.747219 8.097115 8.113932 0.000000 1.758873 8.219989 4.011261 4.850368 4.483205 2.459017 5.782622 6.000136 3.479538 5.169434 3.219060 5.484600 6.594557 5.088609 1.403593 7.256770 5.913223 4.683671 0.000000 4.029117 6.131240 4.018810 4.865647 5.131551 2.422286 6.132987 7.142570 3.720329 4.917321 3.313664 4.550851 5.384391 3.896680 1.402237 5.643331 4.237835 5.886867 2.401196 0.000000 7.943682 1.759532 8.780776 5.318222 7.555034 4.992822 7.870580 9.472492 6.442832 4.296736 5.393161 2.790093 2.398954 2.400012 5.592554 1.392547 1.390716 8.596243 6.942754 5.117936 0.000000 2.715573 8.823307 2.719802 6.200852 5.577811 3.731525 6.860525 7.048721 4.566064 6.475810 4.516274 6.639180 7.713685 6.059890 2.441117 8.219680 6.681925 5.748488 1.391492 2.787158 7.741440 0.000000 4.538195 6.899971 2.729954 6.208226 6.108536 3.702553 7.153741 8.045284 4.746336 6.271935 4.579067 5.882192 6.696441 5.090129 2.434408 6.821968 5.243117 6.766644 2.779425 1.388921 6.141423 2.421326 0.000000 4.008085 8.226160 1.755934 6.766210 6.290728 4.199436 7.467206 7.993639 5.091479 6.933081 5.055625 6.793839 7.743688 6.047548 2.801116 8.017659 6.383349 6.696279 2.395364 2.399932 7.381959 1.389800 1.392466 0.000000 5.895280 10.511380 9.827010 4.160684 2.089944 5.557078 1.321517 1.363480 3.484240 5.983239 4.349063 6.897835 7.146928 7.827991 6.257651 8.240928 8.845986 2.097283 6.498327 7.200040 9.016843 7.574331 8.182576 8.340094 0.000000 3.134777 8.286336 5.773258 3.700990 2.080942 2.636129 3.236912 3.991974 1.090082 4.926613 2.150212 5.340567 6.025436 5.549704 2.524993 6.800376 6.383157 2.787261 2.764379 3.330447 6.948634 3.675311 4.113733 4.247158 4.117683 0.000000 4.685313 7.418860 6.949952 3.149724 2.053600 3.040034 2.506437 4.211724 1.091287 4.555183 2.147825 4.741478 5.035433 5.223610 3.409473 5.739661 5.910524 3.343678 4.192526 3.841964 6.131102 5.141759 4.849796 5.409057 3.755208 1.769966 0.000000 6.009052 6.538204 9.741545 2.348637 5.343117 3.900631 5.652511 6.388478 5.022347 1.092212 3.689617 2.159964 2.791488 3.299777 5.268308 4.127671 4.490012 5.824983 6.169595 6.009273 4.806466 7.498007 7.363048 8.006280 6.241183 5.818950 5.354336 0.000000 4.513335 6.537304 8.183981 2.414263 4.958354 2.597644 5.673771 6.201334 4.370737 1.089080 2.866895 2.160554 3.429982 2.631856 3.840664 4.587175 4.021574 5.338317 4.614707 4.702348 4.806549 5.906434 5.973769 6.475316 6.323949 4.894356 4.913765 1.771841 0.000000 7.504931 4.869191 10.136233 3.217836 5.843623 4.692415 5.763750 7.307534 5.308012 2.729293 4.330222 2.153204 1.084811 3.389771 5.894421 2.140873 3.870288 6.801599 7.141404 6.119624 3.379957 8.334567 7.466481 8.462058 6.683093 6.223663 5.075928 2.688174 3.781170 0.000000 5.120029 4.871266 7.022514 4.034299 6.193591 2.773211 6.998691 7.889691 5.111692 2.720895 3.703298 2.147931 3.386701 1.082739 3.395093 3.869842 2.144044 6.823158 4.422529 3.573448 3.380391 5.363862 4.681909 5.460677 7.921803 5.369246 5.396833 3.568800 2.377371 4.286568 0.000000 9.001398 2.863203 10.382257 5.342301 7.607383 5.964746 7.547033 9.360237 6.766079 4.681673 5.910727 3.412751 2.156723 3.869573 6.817356 1.082380 3.400862 8.734843 8.201395 6.519086 2.150091 9.150541 7.662625 8.900290 8.648152 7.515193 6.275062 4.865060 5.545534 2.475176 4.952181 0.000000 7.142532 2.863020 7.380830 5.876939 7.889403 4.617571 8.537649 9.830737 6.623566 4.679546 5.476743 3.411477 3.868058 2.157467 4.831404 3.401559 1.082551 8.760982 5.993141 4.230684 2.148965 6.568344 4.997724 6.126117 9.647221 6.835130 6.548494 5.402996 4.703767 4.952803 2.479172 4.290351 0.000000 2.986390 10.359582 7.599259 4.093935 2.139465 4.086114 3.243626 2.149743 2.858603 5.465814 3.405981 6.506997 7.325331 6.990462 4.409256 8.437328 8.149391 1.079204 4.066623 5.653076 8.793682 5.081481 6.426513 6.172255 3.156691 2.789651 3.841642 6.016366 5.245218 7.272895 6.652800 9.172440 8.697830 0.000000 4.878271 5.105460 4.880545 4.693197 5.354921 2.619316 6.177115 7.464136 3.914191 4.616512 3.385615 3.960117 4.605126 3.296909 2.138926 4.696721 3.415065 6.281571 3.378650 1.083536 4.144395 3.870516 2.150867 3.387228 7.341355 3.791522 3.802422 5.682761 4.600203 5.392529 3.254753 5.529941 3.487805 6.205012 0.000000 2.844456 9.881085 2.865915 6.951309 6.093343 4.604958 7.409281 7.301870 5.266633 7.276717 5.310849 7.568394 8.687715 7.015721 3.417229 9.250289 7.691147 6.047724 2.149512 3.868388 8.784807 1.081244 3.403600 2.154542 7.979409 4.315394 5.928440 8.254385 6.630581 9.274699 6.254510 10.192170 7.556005 5.252956 4.951699 0.000000 5.620271 6.639817 2.869669 6.973255 6.945587 4.571702 7.894447 8.951907 5.550087 6.963041 5.414465 6.371697 7.044475 5.490074 3.414733 6.958020 5.367298 7.699984 3.861543 2.151454 6.154636 3.399311 1.082131 2.150325 8.990126 4.974107 5.482827 8.046596 6.746222 7.865287 5.201195 7.723915 4.993557 7.425935 2.487557 4.295127 0.000000 6.960853 11.134476 10.853304 4.903507 3.130584 6.541476 2.099620 2.153948 4.471103 6.705350 5.304576 7.603886 7.707797 8.628028 7.289829 8.787395 9.614150 3.137685 7.571996 8.187139 9.671431 8.642243 9.183730 9.380515 1.079042 5.142108 4.598165 6.839256 7.136403 7.121218 8.798770 9.089073 10.465158 4.168622 8.262288 9.045057 9.955267 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551202 0.1229688 0.0770273 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= 1.10D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.57D-07 NBFU= 658 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= 666 666 666 666 666 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77364876531 -2653.77364876514 0.000000000169 -2653.77364877 2 2.646274477969e+03 -1.157329627511e+04 3.616772537220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2213 293.71 0.0288 0.000 105 106 0.62265 105 107 -0.18031 105 108 0.12523 105 109 -0.17916 -2653.61851956 2 Singlet-A 4.6068 269.13 0.0294 0.000 101 106 0.10079 101 109 0.15431 105 106 0.22778 105 107 0.56899 105 108 -0.18159 105 109 0.12063 3 Singlet-A 4.8120 257.66 0.1104 0.000 104 106 0.62481 104 107 -0.14708 105 106 -0.14013 105 107 0.10639 105 108 0.10240 105 109 -0.13799 4 Singlet-A 4.9006 253.00 0.0033 0.000 103 107 -0.11581 103 108 -0.11638 104 106 -0.15136 104 110 0.22194 105 107 0.20179 105 108 0.52908 105 110 -0.12744 5 Singlet-A 4.9679 249.57 0.0731 0.000 103 106 0.44598 103 107 -0.23576 103 108 -0.13903 104 106 0.15015 104 107 0.17779 104 110 0.15886 105 107 -0.16425 105 108 -0.22216 105 110 -0.19028 6 Singlet-A 5.0518 245.43 0.0300 0.000 103 106 0.46964 103 107 0.22375 103 108 0.21568 104 107 -0.33922 105 108 0.13424 105 109 0.10186 7 Singlet-A 5.0768 244.22 0.0409 0.000 102 107 -0.12211 102 108 -0.12436 103 108 0.11065 104 106 0.15829 104 107 0.41407 104 108 0.12908 104 110 -0.19827 105 108 0.22222 105 109 0.24688 105 110 0.23727 8 Singlet-A 5.1413 241.15 0.1298 0.000 101 107 -0.10164 102 108 0.10824 103 108 0.15180 104 108 -0.32997 104 109 0.16727 104 110 0.16724 105 107 -0.12666 105 109 0.42154 105 110 -0.11319 9 Singlet-A 5.1842 239.16 0.0172 0.000 101 106 -0.10911 103 106 -0.11568 103 107 -0.22067 103 108 -0.23962 104 107 -0.28776 104 108 0.28492 104 110 0.15221 105 109 0.29272 105 110 0.25575 10 Singlet-A 5.2253 237.28 0.0016 0.000 105 110 0.13794 105 111 0.48899 105 112 -0.40954 PT55254.400S Thu Jul 22 07:52:12 2021 GINC-CIBELES2-329 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7736488 RMSD=4.043e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.2592280042 0.3067941635 2.7649191322 0 4.8309012258 1.2398617947 -3.3457203362 0 -3.0870677157 4.9585853075 0.1040851379 0 0.5261663698 -2.7418128145 0.4888025523 0 -2.4752431798 -2.8511285508 0.0611363185 0 -0.1137612386 -0.1719807338 0.6511984894 0 -2.4144556745 -3.9704480496 -0.7095038454 0 -3.468650025 -4.4030294883 1.247647291 0 -1.8638613072 -1.6080441645 -0.3656621873 0 2.0949515684 -1.9287549572 1.0306380214 0 -0.5158868256 -1.3230366296 0.297459445 0 2.7811928942 -1.1418113801 -0.0555408782 0 3.3070188952 -1.7845426436 -1.1809586349 0 2.9033390145 0.2466050926 0.040295885 0 -0.8774465473 0.9928249031 0.5002844161 0 3.93768511 -1.0650889927 -2.1908852732 0 3.5354332421 0.9827461062 -0.9593808329 0 -3.1051175313 -3.136005757 1.2257660235 0 -1.86129635 1.3750683745 1.4254880046 0 -0.5852745601 1.8810856108 -0.5446538095 0 4.0431539902 0.3182361113 -2.0705683678 0 -2.5408894945 2.5840653766 1.3126667319 0 -1.2577128411 3.0890798009 -0.6776186315 0 -2.2328372973 3.4319241952 0.2554143447 0 -3.0226873426 -4.8680424777 0.0459988721 0 -2.5462930916 -0.7832111417 -0.1601980129 0 -1.720326565 -1.6771803768 -1.4452572552 0 2.7068703527 -2.7711973772 1.3604464978 0 1.8650918616 -1.3063144409 1.8942516089 0 3.2128252094 -2.8608758733 -1.2781608124 0 2.4863517153 0.7605338415 0.8972221934 0 4.3423133864 -1.5668791747 -3.0603850684 0 3.6283893493 2.0583570077 -0.8797695387 0 -3.2640439863 -2.3988192016 1.9977626481 0 0.1900193746 1.6046795954 -1.2493311527 0 -3.2959811017 2.8538855261 2.0380100115 0 -1.0255764908 3.7612387522 -1.4932916431 0 -3.1555618934 -5.8876625307 -0.2811865605 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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/CONF15 #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 CONF153 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 2656.5228617326 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 -0.0472505718 0.000000 9.406405 0.000000 5.422593 9.403419 0.000000 4.715202 7.006286 8.514670 0.000000 4.162881 9.040056 7.833761 3.033695 0.000000 3.049601 6.512937 5.955048 2.653284 3.619752 0.000000 5.512759 9.305491 8.991216 3.404811 1.360315 4.644681 0.000000 5.093845 11.037382 9.438918 4.392499 2.191589 5.432569 2.264706 0.000000 3.690997 7.862007 6.696082 2.779887 1.449553 2.481760 2.449966 3.604172 0.000000 5.192715 6.056242 8.668753 1.848171 4.762078 2.847568 5.247033 6.092847 4.210072 0.000000 3.432775 6.959120 6.790224 1.770710 2.495995 1.269553 3.409887 4.371273 1.529050 2.778655 0.000000 5.954771 4.549610 8.466215 2.818059 5.528607 3.133817 5.951774 7.168987 4.678683 1.506649 3.320871 0.000000 7.136298 4.019382 9.381122 3.381953 6.009572 4.202248 6.142941 7.659262 5.237734 2.526077 4.124720 1.398628 0.000000 5.837747 4.020841 7.621798 3.844834 6.206894 3.106656 6.828227 7.979915 5.131347 2.523184 3.771076 1.397070 2.404159 0.000000 2.740169 6.887526 4.557045 3.989709 4.185903 1.400986 5.334797 6.032258 2.913314 4.201435 2.352675 4.272149 5.296234 3.881079 0.000000 8.052564 2.728420 9.534081 4.650870 7.027602 5.028847 7.140399 8.821516 6.106077 3.810485 5.108101 2.429621 1.391152 2.787218 5.887520 0.000000 6.921374 2.727446 7.797165 5.002526 7.201964 4.152587 7.745821 9.106851 6.018063 3.809462 4.827989 2.428899 2.785526 1.393126 4.648035 2.423229 0.000000 3.864892 10.150227 8.171958 3.726221 1.354348 4.250151 2.217787 1.318326 2.531408 5.341933 3.294348 6.345645 6.980993 6.996352 4.747219 8.097115 8.113932 0.000000 1.758873 8.219989 4.011261 4.850368 4.483205 2.459017 5.782622 6.000136 3.479538 5.169434 3.219060 5.484600 6.594557 5.088609 1.403593 7.256770 5.913223 4.683671 0.000000 4.029117 6.131240 4.018810 4.865647 5.131551 2.422286 6.132987 7.142570 3.720329 4.917321 3.313664 4.550851 5.384391 3.896680 1.402237 5.643331 4.237835 5.886867 2.401196 0.000000 7.943682 1.759532 8.780776 5.318222 7.555034 4.992822 7.870580 9.472492 6.442832 4.296736 5.393161 2.790093 2.398954 2.400012 5.592554 1.392547 1.390716 8.596243 6.942754 5.117936 0.000000 2.715573 8.823307 2.719802 6.200852 5.577811 3.731525 6.860525 7.048721 4.566064 6.475810 4.516274 6.639180 7.713685 6.059890 2.441117 8.219680 6.681925 5.748488 1.391492 2.787158 7.741440 0.000000 4.538195 6.899971 2.729954 6.208226 6.108536 3.702553 7.153741 8.045284 4.746336 6.271935 4.579067 5.882192 6.696441 5.090129 2.434408 6.821968 5.243117 6.766644 2.779425 1.388921 6.141423 2.421326 0.000000 4.008085 8.226160 1.755934 6.766210 6.290728 4.199436 7.467206 7.993639 5.091479 6.933081 5.055625 6.793839 7.743688 6.047548 2.801116 8.017659 6.383349 6.696279 2.395364 2.399932 7.381959 1.389800 1.392466 0.000000 5.895280 10.511380 9.827010 4.160684 2.089944 5.557078 1.321517 1.363480 3.484240 5.983239 4.349063 6.897835 7.146928 7.827991 6.257651 8.240928 8.845986 2.097283 6.498327 7.200040 9.016843 7.574331 8.182576 8.340094 0.000000 3.134777 8.286336 5.773258 3.700990 2.080942 2.636129 3.236912 3.991974 1.090082 4.926613 2.150212 5.340567 6.025436 5.549704 2.524993 6.800376 6.383157 2.787261 2.764379 3.330447 6.948634 3.675311 4.113733 4.247158 4.117683 0.000000 4.685313 7.418860 6.949952 3.149724 2.053600 3.040034 2.506437 4.211724 1.091287 4.555183 2.147825 4.741478 5.035433 5.223610 3.409473 5.739661 5.910524 3.343678 4.192526 3.841964 6.131102 5.141759 4.849796 5.409057 3.755208 1.769966 0.000000 6.009052 6.538204 9.741545 2.348637 5.343117 3.900631 5.652511 6.388478 5.022347 1.092212 3.689617 2.159964 2.791488 3.299777 5.268308 4.127671 4.490012 5.824983 6.169595 6.009273 4.806466 7.498007 7.363048 8.006280 6.241183 5.818950 5.354336 0.000000 4.513335 6.537304 8.183981 2.414263 4.958354 2.597644 5.673771 6.201334 4.370737 1.089080 2.866895 2.160554 3.429982 2.631856 3.840664 4.587175 4.021574 5.338317 4.614707 4.702348 4.806549 5.906434 5.973769 6.475316 6.323949 4.894356 4.913765 1.771841 0.000000 7.504931 4.869191 10.136233 3.217836 5.843623 4.692415 5.763750 7.307534 5.308012 2.729293 4.330222 2.153204 1.084811 3.389771 5.894421 2.140873 3.870288 6.801599 7.141404 6.119624 3.379957 8.334567 7.466481 8.462058 6.683093 6.223663 5.075928 2.688174 3.781170 0.000000 5.120029 4.871266 7.022514 4.034299 6.193591 2.773211 6.998691 7.889691 5.111692 2.720895 3.703298 2.147931 3.386701 1.082739 3.395093 3.869842 2.144044 6.823158 4.422529 3.573448 3.380391 5.363862 4.681909 5.460677 7.921803 5.369246 5.396833 3.568800 2.377371 4.286568 0.000000 9.001398 2.863203 10.382257 5.342301 7.607383 5.964746 7.547033 9.360237 6.766079 4.681673 5.910727 3.412751 2.156723 3.869573 6.817356 1.082380 3.400862 8.734843 8.201395 6.519086 2.150091 9.150541 7.662625 8.900290 8.648152 7.515193 6.275062 4.865060 5.545534 2.475176 4.952181 0.000000 7.142532 2.863020 7.380830 5.876939 7.889403 4.617571 8.537649 9.830737 6.623566 4.679546 5.476743 3.411477 3.868058 2.157467 4.831404 3.401559 1.082551 8.760982 5.993141 4.230684 2.148965 6.568344 4.997724 6.126117 9.647221 6.835130 6.548494 5.402996 4.703767 4.952803 2.479172 4.290351 0.000000 2.986390 10.359582 7.599259 4.093935 2.139465 4.086114 3.243626 2.149743 2.858603 5.465814 3.405981 6.506997 7.325331 6.990462 4.409256 8.437328 8.149391 1.079204 4.066623 5.653076 8.793682 5.081481 6.426513 6.172255 3.156691 2.789651 3.841642 6.016366 5.245218 7.272895 6.652800 9.172440 8.697830 0.000000 4.878271 5.105460 4.880545 4.693197 5.354921 2.619316 6.177115 7.464136 3.914191 4.616512 3.385615 3.960117 4.605126 3.296909 2.138926 4.696721 3.415065 6.281571 3.378650 1.083536 4.144395 3.870516 2.150867 3.387228 7.341355 3.791522 3.802422 5.682761 4.600203 5.392529 3.254753 5.529941 3.487805 6.205012 0.000000 2.844456 9.881085 2.865915 6.951309 6.093343 4.604958 7.409281 7.301870 5.266633 7.276717 5.310849 7.568394 8.687715 7.015721 3.417229 9.250289 7.691147 6.047724 2.149512 3.868388 8.784807 1.081244 3.403600 2.154542 7.979409 4.315394 5.928440 8.254385 6.630581 9.274699 6.254510 10.192170 7.556005 5.252956 4.951699 0.000000 5.620271 6.639817 2.869669 6.973255 6.945587 4.571702 7.894447 8.951907 5.550087 6.963041 5.414465 6.371697 7.044475 5.490074 3.414733 6.958020 5.367298 7.699984 3.861543 2.151454 6.154636 3.399311 1.082131 2.150325 8.990126 4.974107 5.482827 8.046596 6.746222 7.865287 5.201195 7.723915 4.993557 7.425935 2.487557 4.295127 0.000000 6.960853 11.134476 10.853304 4.903507 3.130584 6.541476 2.099620 2.153948 4.471103 6.705350 5.304576 7.603886 7.707797 8.628028 7.289829 8.787395 9.614150 3.137685 7.571996 8.187139 9.671431 8.642243 9.183730 9.380515 1.079042 5.142108 4.598165 6.839256 7.136403 7.121218 8.798770 9.089073 10.465158 4.168622 8.262288 9.045057 9.955267 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551202 0.1229688 0.0770273 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= 1.02D-06 NBF= 1124 NBsUse= 1120 1.00D-06 EigRej= 8.99D-07 NBFU= 1120 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= 1228 1228 1228 1228 1228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77748356583 -2653.85744518751 -0.079961621686 -2653.85703381510 0.000411372410 -2653.85808914227 -0.001055327168 -2653.85812853785 -0.000039395576 -2653.85813727646 -0.000008738619 -2653.85813915751 -0.000001881041 -2653.85813921978 -0.000000062276 -2653.85813924780 -0.000000028013 -2653.85813924975 -0.000000001955 -2653.85813924956 0.000000000188 -2653.85813924979 -0.000000000226 -2653.85813924971 0.000000000080 -2653.85813925 13 2.645893909353e+03 -1.157352091777e+04 3.617293258005e+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. PT49759.600S Thu Jul 22 08:44:02 2021 GINC-CIBELES2-329 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF153 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8581392 RMSD=5.071e-09 Dipole=0.5367101,0.3524661,-0.0217574 Quadrupole=-1.0623212,-2.2558533,3.3181745,-9.0367638,5.5666304,3.4675695 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.2592280042 0.3067941635 2.7649191322 0 4.8309012258 1.2398617947 -3.3457203362 0 -3.0870677157 4.9585853075 0.1040851379 0 0.5261663698 -2.7418128145 0.4888025523 0 -2.4752431798 -2.8511285508 0.0611363185 0 -0.1137612386 -0.1719807338 0.6511984894 0 -2.4144556745 -3.9704480496 -0.7095038454 0 -3.468650025 -4.4030294883 1.247647291 0 -1.8638613072 -1.6080441645 -0.3656621873 0 2.0949515684 -1.9287549572 1.0306380214 0 -0.5158868256 -1.3230366296 0.297459445 0 2.7811928942 -1.1418113801 -0.0555408782 0 3.3070188952 -1.7845426436 -1.1809586349 0 2.9033390145 0.2466050926 0.040295885 0 -0.8774465473 0.9928249031 0.5002844161 0 3.93768511 -1.0650889927 -2.1908852732 0 3.5354332421 0.9827461062 -0.9593808329 0 -3.1051175313 -3.136005757 1.2257660235 0 -1.86129635 1.3750683745 1.4254880046 0 -0.5852745601 1.8810856108 -0.5446538095 0 4.0431539902 0.3182361113 -2.0705683678 0 -2.5408894945 2.5840653766 1.3126667319 0 -1.2577128411 3.0890798009 -0.6776186315 0 -2.2328372973 3.4319241952 0.2554143447 0 -3.0226873426 -4.8680424777 0.0459988721 0 -2.5462930916 -0.7832111417 -0.1601980129 0 -1.720326565 -1.6771803768 -1.4452572552 0 2.7068703527 -2.7711973772 1.3604464978 0 1.8650918616 -1.3063144409 1.8942516089 0 3.2128252094 -2.8608758733 -1.2781608124 0 2.4863517153 0.7605338415 0.8972221934 0 4.3423133864 -1.5668791747 -3.0603850684 0 3.6283893493 2.0583570077 -0.8797695387 0 -3.2640439863 -2.3988192016 1.9977626481 0 0.1900193746 1.6046795954 -1.2493311527 0 -3.2959811017 2.8538855261 2.0380100115 0 -1.0255764908 3.7612387522 -1.4932916431 0 -3.1555618934 -5.8876625307 -0.2811865605