Gaussian 16 GINC-CIBELES12 PAULAPLA Optimization imibenconazole_trans CONF73 gas EM64L-G16RevC.01 23-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-2568292/Gau-3843.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568292/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF73/ #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_trans CONF73 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 1.7313 1.7266 1.7252 1.8188 1.7446 1.3351 1.434 1.3424 1.261 1.3896 1.3103 1.3055 1.3502 1.5195 1.0915 1.0915 1.4976 1.0898 1.0896 1.3907 1.39 1.3845 1.0832 1.3854 1.0831 1.3949 1.394 1.3862 1.0811 1.3856 1.0811 1.0793 1.3856 1.3809 1.0813 1.3831 1.0809 1.3864 1.0807 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 101.0985 120.3809 109.8149 129.7819 123.7311 102.5159 102.6949 112.3868 109.2168 108.747 110.1335 108.7264 107.4983 108.0023 108.5882 108.1721 112.2671 112.0754 107.6134 120.819 111.8771 127.2907 120.4982 120.8521 118.6372 121.0593 119.7148 119.2259 121.0348 119.7694 119.1954 122.3114 119.8749 117.6598 119.2601 120.4803 120.2595 119.2744 120.484 120.2416 110.0554 123.2527 126.6914 119.7076 118.6306 121.6609 121.4313 118.4146 120.1452 119.6133 119.6553 120.7314 119.1456 120.1339 120.7196 119.5375 120.1843 120.2782 119.4548 120.0062 120.5382 114.917 121.8138 123.2679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -178.8559 59.1625 -57.3501 4.2262 -174.542 -178.6635 -0.2193 61.5771 -60.9573 -177.9941 -116.5182 120.9474 3.9106 0.4388 -179.3119 178.6923 -1.0584 -176.3292 2.234 76.3945 -108.2211 -0.0634 -179.6672 -0.4389 179.3011 0.3181 179.9154 -139.1155 42.2141 -17.1001 164.2295 100.4437 -78.2266 86.1504 -92.546 -154.164 27.1397 -32.9053 148.3983 -179.3117 0.7681 -0.5869 179.4929 179.3422 -0.8699 0.622 -179.5901 0.2518 -179.6754 -179.8276 0.2452 -0.3217 179.6295 179.8892 -0.1596 -4.0321 176.3336 -179.5136 0.8521 -177.459 3.6229 -1.8627 179.2192 -179.8904 0.061 0.037 179.9884 179.9247 -0.0266 -0.0266 -179.978 -179.1362 0.4978 0.5019 -179.8641 1.503 -178.4155 -179.5973 0.4841 179.4292 -0.8994 -0.2026 179.4688 179.587 -0.0825 -0.4945 179.836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2626.6052933273 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= 1.35D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.77D-07 NBFU= 657 Berny optimization. local minimum Step number 15 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00274 0.00316 0.01199 0.01304 0.01641 0.01866 0.01890 0.02119 0.02223 0.02235 0.02248 0.02254 0.02260 0.02269 0.02273 0.02276 0.02279 0.02280 0.02281 0.02284 0.02296 0.02300 0.02313 0.02399 0.02591 0.02633 0.02877 0.03900 0.05229 0.05893 0.06250 0.06560 0.06743 0.07558 0.10226 0.11013 0.13521 0.13957 0.15712 0.15972 0.15989 0.15995 0.16000 0.16001 0.16005 0.16011 0.16067 0.17620 0.20885 0.22003 0.22229 0.22434 0.23064 0.23422 0.23500 0.23838 0.24445 0.24605 0.24962 0.24992 0.25000 0.25004 0.25141 0.25556 0.26641 0.28125 0.30216 0.30620 0.31498 0.32592 0.32632 0.32981 0.34599 0.34720 0.34800 0.34851 0.35303 0.35616 0.35671 0.35849 0.35863 0.35871 0.35889 0.35916 0.36096 0.36551 0.40993 0.43078 0.43338 0.43366 0.43540 0.45175 0.47138 0.47526 0.47641 0.47914 0.48172 0.48210 0.48390 0.48442 0.52014 0.54437 0.55810 0.59374 0.60973 0.68398 0.83899 -6.91266625e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.33062 3.32240 3.31726 3.49239 3.33932 2.56530 2.73830 2.55817 2.39776 2.64953 2.49879 2.49024 2.57605 2.89419 2.06305 2.06382 2.84020 2.05941 2.05877 2.64191 2.64201 2.63040 2.04982 2.63017 2.04983 2.65149 2.64916 2.62986 2.04533 2.63006 2.04535 2.03892 2.62999 2.62079 2.04579 2.62421 2.04327 2.63123 2.04435 2.03923 1.75638 2.10603 1.91314 2.26382 2.15757 1.78711 1.79466 1.97255 1.89976 1.88737 1.91999 1.89164 1.89065 1.90678 1.87034 1.87079 1.96255 1.96079 1.88823 2.11100 1.95104 2.22080 2.10611 2.10555 2.07146 2.11248 2.08843 2.08228 2.11257 2.08826 2.08236 2.14252 2.08663 2.05104 2.07807 2.10912 2.09599 2.07802 2.10926 2.09590 1.92322 2.14540 2.21442 2.09594 2.06137 2.12581 2.12111 2.06056 2.10109 2.08475 2.08466 2.11377 2.07500 2.09881 2.10935 2.08254 2.10428 2.09635 2.08121 2.09170 2.11027 2.00665 2.12442 2.15210 3.09126 0.96053 -1.06306 0.09370 -3.02165 -3.12442 -0.00197 1.09373 -1.04493 -3.09535 -2.02441 2.12011 0.06969 0.00371 -3.12085 3.12389 -0.00067 -3.06361 0.04737 1.31476 -1.91207 -0.00033 -3.13790 -0.00361 3.12011 0.00249 3.13998 -2.41891 0.75095 -0.29157 2.87829 1.77262 -1.34071 1.56016 -1.56891 -2.64878 0.50534 -0.51355 2.64057 -3.13388 0.00810 -0.00458 3.13741 3.13445 -0.00837 0.00514 -3.13768 0.00208 -3.13725 -3.13990 0.00395 -0.00319 3.13606 3.13963 -0.00431 -0.07482 3.07932 -3.13280 0.02134 -3.09881 0.07441 -0.03804 3.13518 -3.13962 -0.00005 -0.00027 3.13930 3.14017 0.00060 0.00090 -3.13867 -3.12439 0.00950 0.00490 3.13878 0.02818 -3.10741 3.13742 0.00182 3.12665 -0.01572 -0.00719 3.13362 3.14035 -0.00046 -0.00721 3.13517 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00004 -0.00004 -0.00007 -0.00010 0.00003 -0.00005 0.00023 0.00022 0.00024 0.00032 0.00031 0.00033 0.00004 0.00004 -0.00005 -0.00004 -0.00011 -0.00008 0.00002 0.00007 0.00005 -0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00005 -0.00008 -0.00004 -0.00007 -0.00008 -0.00010 0.00009 0.00010 0.00012 0.00013 0.00010 0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00009 0.00011 0.00004 0.00006 -0.00010 -0.00011 -0.00005 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 3.33064 3.32240 3.31726 3.49237 3.33938 2.56530 2.73829 2.55817 2.39773 2.64947 2.49877 2.49023 2.57605 2.89421 2.06306 2.06382 2.84021 2.05942 2.05877 2.64192 2.64202 2.63041 2.04982 2.63017 2.04983 2.65151 2.64917 2.62986 2.04533 2.63006 2.04535 2.03893 2.62999 2.62081 2.04579 2.62423 2.04327 2.63122 2.04434 2.03923 1.75638 2.10602 1.91314 2.26384 2.15769 1.78711 1.79466 1.97256 1.89975 1.88740 1.91999 1.89163 1.89062 1.90678 1.87037 1.87079 1.96255 1.96079 1.88821 2.11101 1.95103 2.22080 2.10610 2.10556 2.07146 2.11248 2.08842 2.08228 2.11257 2.08825 2.08237 2.14253 2.08664 2.05102 2.07807 2.10912 2.09600 2.07802 2.10926 2.09591 1.92321 2.14541 2.21442 2.09591 2.06137 2.12584 2.12111 2.06057 2.10107 2.08475 2.08466 2.11377 2.07499 2.09882 2.10934 2.08255 2.10426 2.09636 2.08121 2.09171 2.11027 2.00665 2.12442 2.15210 3.09123 0.96049 -1.06309 0.09363 -3.02175 -3.12439 -0.00202 1.09396 -1.04472 -3.09511 -2.02409 2.12042 0.07002 0.00375 -3.12081 3.12384 -0.00071 -3.06372 0.04729 1.31478 -1.91200 -0.00028 -3.13790 -0.00362 3.12010 0.00246 3.14000 -2.41896 0.75087 -0.29162 2.87822 1.77254 -1.34082 1.56025 -1.56881 -2.64866 0.50547 -0.51345 2.64067 -3.13388 0.00810 -0.00458 3.13740 3.13444 -0.00838 0.00514 -3.13768 0.00209 -3.13726 -3.13989 0.00395 -0.00319 3.13606 3.13963 -0.00431 -0.07473 3.07943 -3.13277 0.02139 -3.09891 0.07430 -0.03809 3.13512 -3.13962 -0.00005 -0.00026 3.13931 3.14016 0.00059 0.00089 -3.13867 -3.12439 0.00949 0.00488 3.13876 0.02819 -3.10738 3.13744 0.00186 3.12662 -0.01575 -0.00721 3.13360 3.14038 -0.00042 -0.00720 3.13518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000707 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.555296e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.4021 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.398 1.3981 1.3919 1.0847 1.3918 1.0847 1.4031 1.4019 1.3917 1.0823 1.3918 1.0824 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.6332 120.6668 109.6146 129.7076 123.6199 102.3937 102.8263 113.0188 108.8481 108.1385 110.0072 108.383 108.326 109.2507 107.1628 107.1883 112.446 112.3449 108.1874 120.9515 111.7865 127.2423 120.6711 120.6392 118.6859 121.036 119.6582 119.3057 121.0412 119.6482 119.3105 122.7572 119.5549 117.5162 119.0647 120.8439 120.0913 119.0617 120.8518 120.0863 110.1923 122.9224 126.8771 120.0884 118.1077 121.8001 121.5304 118.0613 120.3833 119.4476 119.4424 121.1098 118.8889 120.2528 120.8568 119.3209 120.5663 120.1119 119.2447 119.8457 120.9097 114.9726 121.7205 123.3065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.1163 55.0344 -60.9086 5.3686 -173.128 -179.0158 -0.113 62.6661 -59.8702 -177.3503 -115.9904 121.4734 3.9932 0.2126 -178.8114 178.9858 -0.0382 -175.532 2.7144 75.3304 -109.5537 -0.019 -179.7882 -0.2069 178.769 0.1424 179.9075 -138.5933 43.0263 -16.7059 164.9137 101.5634 -76.8171 89.3903 -89.8921 -151.7638 28.9539 -29.4243 151.2933 -179.5584 0.4641 -0.2622 179.7603 179.5907 -0.4796 0.2943 -179.776 0.1194 -179.7514 -179.9029 0.2262 -0.1827 179.6832 179.8873 -0.2468 -4.2867 176.4321 -179.4964 1.2224 -177.5489 4.2634 -2.1796 179.6327 -179.8871 -0.0031 -0.0153 179.8688 179.9184 0.0343 0.0514 -179.8326 -179.0144 0.5442 0.2805 179.8391 1.6146 -178.0417 179.7607 0.1043 179.1437 -0.901 -0.412 179.5433 179.929 -0.0261 -0.4131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0485765761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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10.844132 3.136353 5.585360 4.131482 11.024322 5.816362 4.404308 5.267403 1.079113 4.758834 5.196036 7.620427 6.822507 8.127085 9.705494 10.457249 11.726476 4.165783 3.837983 6.677058 4.347424 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852586 0.0618593 0.0584523 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= 655 655 655 655 655 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 2585.5195178642 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 -0.0462286306 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2612.5566692556 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 -0.0501376201 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2601.5502523389 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 -0.0479913750 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2592.5944869618 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 -0.0469930989 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2598.5374984146 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 -0.0476630112 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.0265513123 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 -0.0479387012 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.4782198947 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 -0.0479421085 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1935256464 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 -0.0479306745 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.0888851254 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 -0.0479173633 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1505527061 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 -0.0479223048 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1725101154 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 -0.0479256800 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1850388716 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 -0.0479238825 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1940483253 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 -0.0479227699 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1824538688 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 -0.0479220551 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.14435032752 -2653.30935591751 -0.165005589987 -2653.68012461225 -0.370768694744 -2653.73410419836 -0.053979586104 -2653.76899516592 -0.034890967567 -2653.77006624534 -0.001071079421 -2653.77032451479 -0.000258269449 -2653.77035159592 -0.000027081125 -2653.77035475445 -0.000003158535 -2653.77035513101 -0.000000376559 -2653.77035518115 -0.000000050140 -2653.77035518410 -0.000000002951 -2653.77035518487 -0.000000000768 -2653.77035518509 -0.000000000221 -2653.77035518493 0.000000000160 -2653.77035518490 0.000000000030 -2653.77035518516 -0.000000000260 -2653.77035519 17 2.647027827000e+03 -1.151451401589e+04 3.587159116957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -5.47711551e-01 -1.44942390e-01 3.48293732e-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 -0.006848861 -0.002228934 0.012688667 -0.014452481 0.002267010 -0.001013270 0.013509584 -0.004783809 -0.000247322 -0.005129446 0.008471529 0.004031140 -0.005124107 -0.003082333 0.009897833 -0.002901744 -0.005923052 -0.006347949 -0.011811464 0.006957404 -0.012630950 0.015153217 0.000222819 -0.001819342 -0.004623216 0.001036452 0.007124747 -0.001150930 -0.006123423 -0.003341029 -0.001142856 0.003363299 0.002854856 0.002230822 -0.001403428 -0.000501059 0.002499778 0.001849472 -0.004292039 0.001230152 -0.003174892 0.004071544 0.001364903 -0.000197915 -0.001545265 -0.000879804 0.003074062 -0.004474891 -0.002312838 -0.002364438 0.004401674 0.003738181 -0.006275225 0.015679178 0.003935336 -0.000646091 -0.003785258 -0.000831860 0.000725999 -0.005466605 0.006083079 -0.000922608 0.000449387 0.002052483 -0.002523222 0.004416419 0.001628265 0.001214096 -0.005162496 -0.006006741 0.002032553 0.000097006 0.008666968 0.007365380 -0.014292811 -0.000306725 0.000707036 -0.000518466 0.000769656 -0.000958423 0.000190689 0.000493944 0.000151384 0.000865918 0.000698160 0.000790596 -0.000187808 0.000883898 0.000356662 -0.000758503 0.000628111 -0.000631966 0.000859787 -0.000918036 0.000483049 -0.000618762 -0.001079029 -0.000211082 0.000478452 -0.000685678 -0.000343642 -0.000134048 -0.000636613 0.000770440 -0.000305452 0.000194212 -0.000167793 0.000418288 0.000992024 -0.000038162 -0.000514451 0.000089658 0.000161194 -0.000567809 0.015679178 0.004835253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77448454743 -2653.77449067075 -0.000006123323 -2653.77449067249 -0.000000001738 -2653.77449073477 -0.000000062283 -2653.77449073590 -0.000000001123 -2653.77449073579 0.000000000108 -2653.77449073635 -0.000000000556 -2653.77449073623 0.000000000112 -2653.77449073607 0.000000000160 -2653.77449073602 0.000000000056 -2653.77449074 10 2.646269642212e+03 -1.146100878161e+04 3.560830116848e+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) PT76789.800S Fri Jul 23 19:49:07 2021 -5.28104641e-01 -1.28877824e-01 2.80237101e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7744907 3.581E-9 5.359E-6 -16.2890725,0.9170994,15.3719731,1.2943916,-0.8600862,-1.194454 C01 [X(C17H13Cl3N4S1)] -0.5531257 -0.0241899 0.2598146 -0.000003399 -0.000002378 0.000000819 -0.000001283 0.000000069 -0.000000236 -0.000001202 0.000001996 0.000000235 -0.000010254 0.000003734 -0.000000362 0.000002139 0.000009630 0.000003674 0.000021839 0.000004576 0.000012631 0.000006928 -0.000000521 0.000002310 -0.000001569 -0.000003688 0.000002634 0.000005165 -0.000002843 -0.000006420 0.000003815 0.000002621 0.000000387 0.000001910 -0.000011194 -0.000008242 0.000005052 -0.000000338 0.000001759 0.000003801 0.000000921 -0.000002124 -0.000001300 -0.000000948 0.000003073 -0.000029217 0.000003769 -0.000000914 -0.000005272 0.000002328 -0.000003376 -0.000004517 -0.000001629 0.000003148 -0.000000127 -0.000005208 -0.000003933 0.000005812 -0.000003500 -0.000003378 -0.000004631 0.000006454 -0.000002453 -0.000004461 0.000001036 -0.000000836 -0.000002927 -0.000002753 0.000012913 0.000009241 -0.000005152 0.000003032 0.000011097 -0.000000236 -0.000012340 -0.000009393 0.000002688 0.000002425 -0.000001847 0.000000888 0.000001588 -0.000004232 0.000002515 0.000003187 -0.000000020 -0.000002780 -0.000003076 0.000002007 0.000000613 -0.000000027 0.000001396 0.000001024 -0.000000656 0.000001417 -0.000001253 0.000000151 0.000001472 0.000000883 0.000000149 0.000001040 -0.000000628 -0.000000350 0.000002592 -0.000000498 0.000000873 -0.000000345 -0.000002457 -0.000002858 0.000000313 -0.000000222 -0.000002936 -0.000001361 0.000001933 -0.000000774 0.000000320 0.000000549 0.000000301 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-CIBELES12 PAULAPLA Optimization imibenconazole_trans CONF73 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_trans CONF73 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_trans/gas/CONF73/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 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.4021 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.398 1.3981 1.3919 1.0847 1.3918 1.0847 1.4031 1.4019 1.3917 1.0823 1.3918 1.0824 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 100.6332 120.6668 109.6146 129.7076 123.6199 102.3937 102.8263 113.0188 108.8481 108.1385 110.0072 108.383 108.326 109.2507 107.1628 107.1883 112.446 112.3449 108.1874 120.9515 111.7865 127.2423 120.6711 120.6392 118.6859 121.036 119.6582 119.3057 121.0412 119.6482 119.3105 122.7572 119.5549 117.5162 119.0647 120.8439 120.0913 119.0617 120.8518 120.0863 110.1923 122.9224 126.8771 120.0884 118.1077 121.8001 121.5304 118.0613 120.3833 119.4476 119.4424 121.1098 118.8889 120.2528 120.8568 119.3209 120.5663 120.1119 119.2447 119.8457 120.9097 114.9726 121.7205 123.3065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 177.1163 55.0344 -60.9086 5.3686 -173.128 -179.0158 -0.113 62.6661 -59.8702 -177.3503 -115.9904 121.4734 3.9932 0.2126 -178.8114 178.9858 -0.0382 -175.532 2.7144 75.3304 -109.5537 -0.019 -179.7882 -0.2069 178.769 0.1424 179.9075 -138.5933 43.0263 -16.7059 164.9137 101.5634 -76.8171 89.3903 -89.8921 -151.7638 28.9539 -29.4243 151.2933 -179.5584 0.4641 -0.2622 179.7603 179.5907 -0.4796 0.2943 -179.776 0.1194 -179.7514 -179.9029 0.2262 -0.1827 179.6832 179.8873 -0.2468 -4.2867 176.4321 -179.4964 1.2224 -177.5489 4.2634 -2.1796 179.6327 -179.8871 -0.0031 -0.0153 179.8688 179.9184 0.0343 0.0514 -179.8326 -179.0144 0.5442 0.2805 179.8391 1.6146 -178.0417 179.7607 0.1043 179.1437 -0.901 -0.412 179.5433 179.929 -0.0261 -0.4131 179.6319 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00213 0.00371 0.00673 0.00918 0.01270 0.01555 0.01718 0.01720 0.01724 0.01748 0.01788 0.01899 0.01997 0.02220 0.02263 0.02328 0.02410 0.02538 0.02626 0.02629 0.02642 0.02833 0.02905 0.03013 0.03016 0.03697 0.04067 0.04843 0.05111 0.05420 0.05817 0.06076 0.07199 0.07396 0.08541 0.09058 0.10864 0.11212 0.11312 0.11530 0.11594 0.11621 0.11886 0.12137 0.12398 0.12633 0.13011 0.14539 0.15498 0.16010 0.16112 0.16182 0.16947 0.17925 0.17951 0.18214 0.18431 0.18932 0.19367 0.19445 0.19552 0.20307 0.21059 0.23142 0.23556 0.24654 0.25165 0.25538 0.25641 0.25782 0.26817 0.29281 0.31170 0.32603 0.33311 0.33682 0.33836 0.34443 0.34559 0.35361 0.35616 0.35834 0.36023 0.36189 0.36230 0.36425 0.36529 0.37015 0.37108 0.37416 0.38199 0.41231 0.41258 0.42042 0.42097 0.44531 0.45835 0.46308 0.46346 0.46421 0.47842 0.50557 0.50878 0.51012 0.59140 0.60381 0.83001 Angle between quadratic step and forces= 71.78 degrees. 1 2 0.00031162 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33062 3.32240 3.31726 3.49239 3.33932 2.56530 2.73830 2.55817 2.39776 2.64953 2.49879 2.49024 2.57605 2.89419 2.06305 2.06382 2.84020 2.05941 2.05877 2.64191 2.64201 2.63040 2.04982 2.63017 2.04983 2.65149 2.64916 2.62986 2.04533 2.63006 2.04535 2.03892 2.62999 2.62079 2.04579 2.62421 2.04327 2.63123 2.04435 2.03923 1.75638 2.10603 1.91314 2.26382 2.15757 1.78711 1.79466 1.97255 1.89976 1.88737 1.91999 1.89164 1.89065 1.90678 1.87034 1.87079 1.96255 1.96079 1.88823 2.11100 1.95104 2.22080 2.10611 2.10555 2.07146 2.11248 2.08843 2.08228 2.11257 2.08826 2.08236 2.14252 2.08663 2.05104 2.07807 2.10912 2.09599 2.07802 2.10926 2.09590 1.92322 2.14540 2.21442 2.09594 2.06137 2.12581 2.12111 2.06056 2.10109 2.08475 2.08466 2.11377 2.07500 2.09881 2.10935 2.08254 2.10428 2.09635 2.08121 2.09170 2.11027 2.00665 2.12442 2.15210 3.09126 0.96053 -1.06306 0.09370 -3.02165 -3.12442 -0.00197 1.09373 -1.04493 -3.09535 -2.02441 2.12011 0.06969 0.00371 -3.12085 3.12389 -0.00067 -3.06361 0.04737 1.31476 -1.91207 -0.00033 -3.13790 -0.00361 3.12011 0.00249 3.13998 -2.41891 0.75095 -0.29157 2.87829 1.77262 -1.34071 1.56016 -1.56891 -2.64878 0.50534 -0.51355 2.64057 -3.13388 0.00810 -0.00458 3.13741 3.13445 -0.00837 0.00514 -3.13768 0.00208 -3.13725 -3.13990 0.00395 -0.00319 3.13606 3.13963 -0.00431 -0.07482 3.07932 -3.13280 0.02134 -3.09881 0.07441 -0.03804 3.13518 -3.13962 -0.00005 -0.00027 3.13930 3.14017 0.00060 0.00090 -3.13867 -3.12439 0.00950 0.00490 3.13878 0.02818 -3.10741 3.13742 0.00182 3.12665 -0.01572 -0.00719 3.13362 3.14035 -0.00046 -0.00721 3.13517 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00005 -0.00003 0.00000 -0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 -0.00004 -0.00010 -0.00010 0.00022 -0.00005 0.00042 0.00046 0.00049 0.00075 0.00078 0.00081 0.00004 0.00000 -0.00025 -0.00029 -0.00009 -0.00009 0.00002 0.00005 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00019 -0.00019 -0.00022 -0.00022 -0.00028 -0.00028 0.00027 0.00029 0.00031 0.00033 0.00029 0.00031 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 0.00003 0.00009 -0.00011 -0.00015 -0.00008 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00006 0.00008 -0.00007 -0.00005 -0.00006 -0.00003 0.00008 0.00005 0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00003 -0.00008 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00005 -0.00001 0.00005 0.00015 0.00001 0.00000 0.00005 -0.00004 0.00005 -0.00003 0.00000 -0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00004 -0.00004 -0.00010 -0.00010 0.00022 -0.00005 0.00042 0.00046 0.00049 0.00075 0.00078 0.00081 0.00004 0.00000 -0.00025 -0.00029 -0.00009 -0.00009 0.00002 0.00005 0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00000 -0.00019 -0.00019 -0.00022 -0.00022 -0.00028 -0.00028 0.00027 0.00029 0.00031 0.00033 0.00029 0.00031 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00011 0.00003 0.00009 -0.00011 -0.00015 -0.00008 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00003 0.00006 0.00008 -0.00007 -0.00005 -0.00006 -0.00003 0.00008 0.00005 0.00005 0.00003 3.33064 3.32240 3.31724 3.49237 3.33938 2.56531 2.73828 2.55818 2.39774 2.64945 2.49877 2.49023 2.57606 2.89422 2.06306 2.06382 2.84021 2.05942 2.05877 2.64192 2.64203 2.63042 2.04982 2.63017 2.04983 2.65151 2.64917 2.62986 2.04533 2.63007 2.04535 2.03892 2.62999 2.62082 2.04579 2.62424 2.04327 2.63122 2.04434 2.03923 1.75638 2.10599 1.91313 2.26387 2.15772 1.78712 1.79466 1.97260 1.89972 1.88742 1.91996 1.89164 1.89061 1.90676 1.87039 1.87078 1.96255 1.96079 1.88821 2.11100 1.95100 2.22084 2.10610 2.10557 2.07145 2.11248 2.08843 2.08228 2.11257 2.08825 2.08237 2.14254 2.08663 2.05102 2.07807 2.10911 2.09600 2.07802 2.10925 2.09591 1.92322 2.14542 2.21440 2.09590 2.06138 2.12584 2.12111 2.06058 2.10106 2.08476 2.08466 2.11376 2.07500 2.09882 2.10934 2.08256 2.10425 2.09636 2.08121 2.09172 2.11025 2.00665 2.12443 2.15210 3.09124 0.96049 -1.06309 0.09360 -3.02175 -3.12420 -0.00202 1.09415 -1.04448 -3.09485 -2.02367 2.12089 0.07051 0.00376 -3.12085 3.12364 -0.00096 -3.06370 0.04728 1.31478 -1.91203 -0.00030 -3.13787 -0.00363 3.12013 0.00248 3.13998 -2.41910 0.75077 -0.29180 2.87807 1.77233 -1.34099 1.56043 -1.56863 -2.64847 0.50567 -0.51326 2.64087 -3.13388 0.00811 -0.00458 3.13740 3.13444 -0.00838 0.00514 -3.13768 0.00209 -3.13726 -3.13989 0.00394 -0.00319 3.13606 3.13963 -0.00430 -0.07476 3.07943 -3.13277 0.02142 -3.09892 0.07426 -0.03812 3.13506 -3.13962 -0.00005 -0.00026 3.13931 3.14016 0.00060 0.00089 -3.13867 -3.12436 0.00951 0.00487 3.13875 0.02819 -3.10738 3.13748 0.00190 3.12658 -0.01577 -0.00725 3.13359 3.14043 -0.00040 -0.00716 3.13520 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001475 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.253542e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7625 1.7581 1.7554 1.8481 1.7671 1.3575 1.449 1.3537 1.2688 1.4021 1.3223 1.3178 1.3632 1.5315 1.0917 1.0921 1.503 1.0898 1.0895 1.398 1.3981 1.3919 1.0847 1.3918 1.0847 1.4031 1.4019 1.3917 1.0823 1.3918 1.0824 1.079 1.3917 1.3869 1.0826 1.3887 1.0813 1.3924 1.0818 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 100.6332 120.6668 109.6146 129.7076 123.6199 102.3937 102.8263 113.0188 108.8481 108.1385 110.0072 108.383 108.326 109.2507 107.1628 107.1883 112.446 112.3449 108.1874 120.9515 111.7865 127.2423 120.6711 120.6392 118.6859 121.036 119.6582 119.3057 121.0412 119.6482 119.3105 122.7572 119.5549 117.5162 119.0647 120.8439 120.0913 119.0617 120.8518 120.0863 110.1923 122.9224 126.8771 120.0884 118.1077 121.8001 121.5304 118.0613 120.3833 119.4476 119.4424 121.1098 118.8889 120.2528 120.8568 119.3209 120.5663 120.1119 119.2447 119.8457 120.9097 114.9726 121.7205 123.3065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 177.1163 55.0344 -60.9086 5.3686 -173.128 -179.0158 -0.113 62.6661 -59.8702 -177.3503 -115.9904 121.4734 3.9932 0.2126 -178.8114 178.9858 -0.0382 -175.532 2.7144 75.3304 -109.5537 -0.019 -179.7882 -0.2069 178.769 0.1424 179.9075 -138.5933 43.0263 -16.7059 164.9137 101.5634 -76.8171 89.3903 -89.8921 -151.7638 28.9539 -29.4243 151.2933 -179.5584 0.4641 -0.2622 179.7603 179.5907 -0.4796 0.2943 -179.776 0.1194 -179.7514 -179.9029 0.2262 -0.1827 179.6832 179.8873 -0.2468 -4.2867 176.4321 -179.4964 1.2224 -177.5489 4.2634 -2.1796 179.6327 -179.8871 -0.0031 -0.0153 179.8688 179.9184 0.0343 0.0514 -179.8326 -179.0144 0.5442 0.2805 179.8391 1.6146 -178.0417 179.7607 0.1043 179.1437 -0.901 -0.412 179.5433 179.929 -0.0261 -0.4131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2600.1824538688 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 -0.0479220551 0.000000 10.431957 0.000000 5.416752 14.705412 0.000000 4.577371 6.876512 8.505378 0.000000 4.133163 10.767957 5.946364 3.916437 0.000000 3.066562 8.895449 5.958049 2.653096 3.007257 0.000000 5.287842 10.846877 6.373551 4.248137 1.357501 3.470996 0.000000 5.326640 12.856603 4.964546 6.046715 2.191032 4.614047 2.264679 0.000000 3.539869 9.580986 6.735662 2.734442 1.449044 2.511508 2.439084 3.606381 0.000000 4.926675 6.049950 8.691175 1.848095 5.214878 2.858147 5.451455 7.163377 4.196983 0.000000 3.350045 8.529041 6.779860 1.767093 2.486154 1.268842 3.057475 4.505340 1.531541 2.782674 0.000000 6.201121 4.547007 10.180555 2.739697 6.515506 4.355235 6.691087 8.534535 5.408387 1.502967 4.132714 0.000000 7.422914 4.018395 11.021995 3.525419 7.167278 5.213252 7.094555 9.117402 6.195290 2.521333 4.970698 1.398041 0.000000 6.425970 4.018284 10.888033 3.530262 7.346564 5.200415 7.710707 9.430298 6.092999 2.520978 4.930911 1.398093 2.405332 0.000000 2.748573 10.257350 4.557450 3.989209 2.928180 1.402072 3.487864 3.923135 2.972997 4.209918 2.354946 5.711824 6.569546 6.502068 0.000000 8.620311 2.726449 12.392804 4.713859 8.454156 6.573416 8.379906 10.441290 7.426078 3.805942 6.274077 2.428717 1.391949 2.787004 7.937124 0.000000 7.771484 2.726467 12.272723 4.717686 8.607973 6.563101 8.911661 10.717775 7.340465 3.805637 6.242430 2.428715 2.787076 1.391823 7.880836 2.423885 0.000000 4.189114 12.027293 5.083444 5.152325 1.353725 3.829773 2.215664 1.317778 2.537463 6.343752 3.583639 7.706590 8.431393 8.474762 3.253753 9.736558 9.774531 0.000000 1.762489 10.991870 4.010194 4.785305 3.473164 2.462398 4.372970 4.225450 3.446512 5.055291 3.174684 6.510789 7.539213 7.068140 1.403108 8.859478 8.458989 3.382164 0.000000 4.034085 11.052444 4.017034 4.928922 3.337875 2.422825 3.435537 3.665991 3.864195 5.056427 3.359184 6.536246 7.188102 7.490890 1.401874 8.578055 8.835138 3.483878 2.398218 0.000000 8.758405 1.758137 12.954231 5.195372 9.089065 7.138782 9.195326 11.163509 7.917881 4.291813 6.805107 2.788874 2.399236 2.399184 8.499580 1.391660 1.391767 10.332844 9.251580 9.302764 0.000000 2.711930 12.342038 2.718773 6.147280 4.236658 3.735642 5.054758 4.291469 4.551295 6.390803 4.481627 7.854983 8.854682 8.416725 2.442061 10.187818 9.806463 3.715341 1.391731 2.784934 10.601102 0.000000 4.538638 12.395348 2.730028 6.252360 4.106366 3.702829 4.242638 3.714053 4.862858 6.389073 4.604996 7.874246 8.552676 8.776545 2.433535 9.939895 10.134489 3.788041 2.776453 1.386864 10.644789 2.419432 0.000000 4.005544 12.980840 1.755418 6.760719 4.493350 4.202678 4.980637 4.030319 5.141828 6.951580 5.049951 8.446084 9.292881 9.176892 2.802099 10.664209 10.562358 3.888873 2.394307 2.398627 11.226426 1.388672 1.392389 0.000000 5.836117 12.137895 5.791510 5.526310 2.088497 4.365268 1.322302 1.363186 3.479450 6.631971 4.182147 7.928685 8.330706 8.955675 3.979856 9.634793 10.184204 2.095803 4.693431 3.583833 10.476150 5.018778 3.968646 4.677307 0.000000 4.464027 9.259305 7.770025 2.660574 2.076949 3.349368 2.727708 4.170541 1.091721 4.402586 2.163699 5.393158 6.055677 6.053728 4.007319 7.185147 7.183753 3.222782 4.530354 4.822685 7.675108 5.634748 5.858855 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8.598101 9.154143 9.584627 3.413181 10.537249 10.915998 4.424647 3.858202 2.149344 11.333075 3.397006 1.081821 2.149533 4.172015 6.620585 6.016539 6.962990 6.524263 8.620812 9.418145 11.083261 11.714095 4.828527 2.484562 4.293234 0.000000 6.837487 12.656537 6.221981 6.271635 3.129129 5.152414 2.100818 2.153670 4.464491 7.290392 5.039902 8.540924 8.799410 9.654653 4.776800 10.084087 10.844132 3.136353 5.585360 4.131482 11.024322 5.816362 4.404308 5.267403 1.079113 4.758834 5.196036 7.620427 6.822507 8.127085 9.705494 10.457249 11.726476 4.165783 3.837983 6.677058 4.347424 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852586 0.0618593 0.0584523 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449073620 -2653.77449074 1 2.646269642177e+03 -1.146100878147e+04 3.560830116738e+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. 11801 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= 720000000 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 70.69% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.54D+02 8.02D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.22D+02 1.93D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.16D+00 7.34D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.27D-03 5.49D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.99D-05 4.40D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 6.07D-08 2.39D-05. 67 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 9.58D-11 1.11D-06. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.36D-13 2.73D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 2.27D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 755 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.509 -14.844 218.685 -21.207 -27.449 225.069 574.630 -31.904 349.487 -35.182 -66.280 403.510 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59320.600S Fri Jul 23 20:50:58 2021 -5.28105050e-01 -1.28877974e-01 2.80237052e-01 4.39509160e+02 -1.48443894e+01 2.18685318e+02 -2.12067141e+01 -2.74493079e+01 2.25068822e+02 -1.9767 -0.9449 -0.0024 -0.0016 0.0003 3.0356 10.2558 18.6200 24.4908 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 10.2458 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0.0037803 -0.0386418 -0.0353769 0.0133664 -0.0272354 0.0779109 -0.024924 0.0879197 0.0492649 0.0842756 0.0470155 0.0263785 0.0433322 0.0485529 -0.0564006 0.0571826 0.0721011 0.0652015 -0.0577949 0.0664877 0.0088141 0.0384337 0.028278 -0.0410947 0.0387814 0.0974505 0.0622579 -0.0392787 0.0609505 0.0354531 0.0186499 -0.0225882 0.0479364 -0.0166638 0.1076398 0.0505144 0.0569746 0.0496999 0.0442972 0.0871212 0.0114986 0.0225689 0.0110737 0.1241458 0.0822721 0.0356729 0.0708329 0.0604577 0.0523143 0.0337794 -0.0169998 0.0290249 0.0993234 0.0681049 -0.0284283 0.0612426 0.0296734 0.0690567 0.0331366 -0.0089001 0.0196936 0.108692 0.034009 -0.0181866 0.0416537 0.0489448 0.0327436 0.0208168 0.0583927 0.001333 0.1171645 0.0276284 0.0486442 0.017392 0.0335073 0.0697962 -0.0135354 0.0189612 -0.000614 0.1097369 0.0442985 0.0232432 0.0622261 0.0285779 435.998052|-37.7557081|214.0606439|-5.409868|-25.3423237|233.2046053 -0.000003398 -0.000002379 0.000000820 -0.000001284 0.000000070 -0.000000237 -0.000001202 0.000001996 0.000000236 -0.000010258 0.000003741 -0.000000358 0.000002146 0.000009632 0.000003663 0.000021842 0.000004579 0.000012637 0.000006940 -0.000000528 0.000002319 -0.000001562 -0.000003688 0.000002635 0.000005169 -0.000002836 -0.000006414 0.000003812 0.000002616 0.000000387 0.000001924 -0.000011212 -0.000008251 0.000005050 -0.000000338 0.000001767 0.000003802 0.000000918 -0.000002123 -0.000001297 -0.000000946 0.000003068 -0.000029218 0.000003782 -0.000000917 -0.000005279 0.000002328 -0.000003373 -0.000004515 -0.000001630 0.000003147 -0.000000143 -0.000005214 -0.000003923 0.000005804 -0.000003494 -0.000003389 -0.000004639 0.000006453 -0.000002446 -0.000004455 0.000001034 -0.000000834 -0.000002941 -0.000002758 0.000012920 0.000009231 -0.000005148 0.000003023 0.000011120 -0.000000241 -0.000012343 -0.000009411 0.000002694 0.000002416 -0.000001847 0.000000887 0.000001588 -0.000004233 0.000002515 0.000003185 -0.000000020 -0.000002778 -0.000003077 0.000002008 0.000000614 -0.000000027 0.000001397 0.000001024 -0.000000658 0.000001417 -0.000001252 0.000000149 0.000001472 0.000000884 0.000000148 0.000001041 -0.000000627 -0.000000352 0.000002594 -0.000000497 0.000000872 -0.000000342 -0.000002460 -0.000002854 0.000000315 -0.000000224 -0.000002933 -0.000001358 0.000001933 -0.000000776 0.000000322 0.000000548 0.000000302 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 23-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=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #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_trans CONF73 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 2600.1824538688 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 -0.0479220551 0.000000 10.431957 0.000000 5.416752 14.705412 0.000000 4.577371 6.876512 8.505378 0.000000 4.133163 10.767957 5.946364 3.916437 0.000000 3.066562 8.895449 5.958049 2.653096 3.007257 0.000000 5.287842 10.846877 6.373551 4.248137 1.357501 3.470996 0.000000 5.326640 12.856603 4.964546 6.046715 2.191032 4.614047 2.264679 0.000000 3.539869 9.580986 6.735662 2.734442 1.449044 2.511508 2.439084 3.606381 0.000000 4.926675 6.049950 8.691175 1.848095 5.214878 2.858147 5.451455 7.163377 4.196983 0.000000 3.350045 8.529041 6.779860 1.767093 2.486154 1.268842 3.057475 4.505340 1.531541 2.782674 0.000000 6.201121 4.547007 10.180555 2.739697 6.515506 4.355235 6.691087 8.534535 5.408387 1.502967 4.132714 0.000000 7.422914 4.018395 11.021995 3.525419 7.167278 5.213252 7.094555 9.117402 6.195290 2.521333 4.970698 1.398041 0.000000 6.425970 4.018284 10.888033 3.530262 7.346564 5.200415 7.710707 9.430298 6.092999 2.520978 4.930911 1.398093 2.405332 0.000000 2.748573 10.257350 4.557450 3.989209 2.928180 1.402072 3.487864 3.923135 2.972997 4.209918 2.354946 5.711824 6.569546 6.502068 0.000000 8.620311 2.726449 12.392804 4.713859 8.454156 6.573416 8.379906 10.441290 7.426078 3.805942 6.274077 2.428717 1.391949 2.787004 7.937124 0.000000 7.771484 2.726467 12.272723 4.717686 8.607973 6.563101 8.911661 10.717775 7.340465 3.805637 6.242430 2.428715 2.787076 1.391823 7.880836 2.423885 0.000000 4.189114 12.027293 5.083444 5.152325 1.353725 3.829773 2.215664 1.317778 2.537463 6.343752 3.583639 7.706590 8.431393 8.474762 3.253753 9.736558 9.774531 0.000000 1.762489 10.991870 4.010194 4.785305 3.473164 2.462398 4.372970 4.225450 3.446512 5.055291 3.174684 6.510789 7.539213 7.068140 1.403108 8.859478 8.458989 3.382164 0.000000 4.034085 11.052444 4.017034 4.928922 3.337875 2.422825 3.435537 3.665991 3.864195 5.056427 3.359184 6.536246 7.188102 7.490890 1.401874 8.578055 8.835138 3.483878 2.398218 0.000000 8.758405 1.758137 12.954231 5.195372 9.089065 7.138782 9.195326 11.163509 7.917881 4.291813 6.805107 2.788874 2.399236 2.399184 8.499580 1.391660 1.391767 10.332844 9.251580 9.302764 0.000000 2.711930 12.342038 2.718773 6.147280 4.236658 3.735642 5.054758 4.291469 4.551295 6.390803 4.481627 7.854983 8.854682 8.416725 2.442061 10.187818 9.806463 3.715341 1.391731 2.784934 10.601102 0.000000 4.538638 12.395348 2.730028 6.252360 4.106366 3.702829 4.242638 3.714053 4.862858 6.389073 4.604996 7.874246 8.552676 8.776545 2.433535 9.939895 10.134489 3.788041 2.776453 1.386864 10.644789 2.419432 0.000000 4.005544 12.980840 1.755418 6.760719 4.493350 4.202678 4.980637 4.030319 5.141828 6.951580 5.049951 8.446084 9.292881 9.176892 2.802099 10.664209 10.562358 3.888873 2.394307 2.398627 11.226426 1.388672 1.392389 0.000000 5.836117 12.137895 5.791510 5.526310 2.088497 4.365268 1.322302 1.363186 3.479450 6.631971 4.182147 7.928685 8.330706 8.955675 3.979856 9.634793 10.184204 2.095803 4.693431 3.583833 10.476150 5.018778 3.968646 4.677307 0.000000 4.464027 9.259305 7.770025 2.660574 2.076949 3.349368 2.727708 4.170541 1.091721 4.402586 2.163699 5.393158 6.055677 6.053728 4.007319 7.185147 7.183753 3.222782 4.530354 4.822685 7.675108 5.634748 5.858855 6.201610 3.866910 0.000000 2.858880 9.963650 6.589559 3.295217 2.068285 2.933744 3.319508 3.921048 1.092125 4.652821 2.143209 5.843172 6.797413 6.316294 3.175627 7.986314 7.577981 2.654884 3.183417 4.260670 8.316920 4.239503 5.091143 5.072083 4.144023 1.770413 0.000000 4.197938 6.546015 8.211410 2.406605 5.339003 2.691576 5.783459 7.222315 4.294377 1.089795 2.873418 2.167331 3.394569 2.695618 3.888133 4.564431 4.067331 6.313753 4.498050 4.887865 4.816399 5.814957 6.123445 6.505914 6.879742 4.691698 4.524322 0.000000 5.269924 6.544616 8.341901 2.406729 5.162210 2.711715 5.177489 6.925565 4.405976 1.089454 2.927864 2.165837 2.696124 3.391720 3.971815 4.067393 4.561770 6.275611 5.029388 4.542679 4.814959 6.275015 5.886836 6.626209 6.281697 4.699852 5.014996 1.765142 0.000000 7.570531 4.869332 10.698361 3.581808 6.839394 5.024126 6.577102 8.662580 6.049389 2.724070 4.837420 2.152189 1.084718 3.390521 6.328412 2.142944 3.871785 8.114034 7.442414 6.757556 3.380845 8.705365 8.119390 8.991114 7.765259 5.924110 6.789086 3.715522 2.495159 0.000000 5.717203 4.869292 10.450611 3.590253 7.170571 5.000149 7.715369 9.240621 5.861101 2.723291 4.764120 2.152133 3.390452 1.084723 6.202664 3.871718 2.142887 8.194121 6.566130 7.320419 3.380859 7.892342 8.534627 8.775838 8.919969 5.920550 5.902387 2.492317 3.711738 4.289962 0.000000 9.560715 2.861124 13.097849 5.501083 9.087984 7.332864 8.873473 11.008443 8.151077 4.677400 7.034751 3.411926 2.157270 3.869314 8.680331 1.082341 3.401373 10.395413 9.688786 9.202821 2.149090 10.995873 10.564167 11.381039 10.103995 7.857024 8.794701 5.507751 4.769700 2.477861 4.954016 0.000000 8.172250 2.861023 12.896263 5.507159 9.340310 7.316623 9.747639 11.469312 8.012964 4.677044 6.984973 3.411982 3.869395 2.157250 8.589198 3.401332 1.082352 10.458562 9.033267 9.623727 2.149143 10.364217 10.886529 11.211767 11.016663 7.855131 8.130454 4.768845 5.504567 4.954091 2.477953 4.289694 0.000000 3.680664 12.355311 4.878712 5.520581 2.141120 4.152318 3.242096 2.146427 2.873506 6.678221 3.943181 8.040704 8.903387 8.661424 3.468312 10.190160 9.977903 1.078952 3.147974 3.929342 10.663371 3.345008 4.076196 3.798423 3.154158 3.617639 2.552516 6.492797 6.733074 8.697607 8.250251 10.925500 10.573380 0.000000 4.884235 10.694595 4.877895 4.806634 3.551630 2.617340 3.254267 3.958723 4.095349 4.868240 3.457933 6.275699 6.731403 7.375711 2.136607 8.114661 8.660542 3.953515 3.374769 1.082584 8.970935 3.867454 2.148055 3.385023 3.493609 4.901106 4.722822 4.910362 4.176850 6.165468 7.363497 8.638209 9.530282 4.607436 0.000000 2.835622 12.963887 2.865120 6.867619 4.979624 4.609247 5.924595 4.958687 5.209604 7.133081 5.259155 8.553123 9.636986 8.979282 3.417922 10.935553 10.355935 4.321018 2.149960 3.866156 11.245636 1.081254 3.402053 2.153542 5.849328 6.263407 4.699112 6.462836 7.125053 9.569588 8.350804 11.791347 10.825783 3.708933 4.948659 0.000000 5.620266 13.068616 2.869388 7.043154 4.780212 4.570972 4.656787 4.036766 5.689520 7.143163 5.451980 8.598101 9.154143 9.584627 3.413181 10.537249 10.915998 4.424647 3.858202 2.149344 11.333075 3.397006 1.081821 2.149533 4.172015 6.620585 6.016539 6.962990 6.524263 8.620812 9.418145 11.083261 11.714095 4.828527 2.484562 4.293234 0.000000 6.837487 12.656537 6.221981 6.271635 3.129129 5.152414 2.100818 2.153670 4.464491 7.290392 5.039902 8.540924 8.799410 9.654653 4.776800 10.084087 10.844132 3.136353 5.585360 4.131482 11.024322 5.816362 4.404308 5.267403 1.079113 4.758834 5.196036 7.620427 6.822507 8.127085 9.705494 10.457249 11.726476 4.165783 3.837983 6.677058 4.347424 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852586 0.0618593 0.0584523 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449073606 -2653.77449074 1 2.646269642316e+03 -1.146100878097e+04 3.560830116104e+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. PT408.500S Fri Jul 23 20:51:25 2021 GINC-CIBELES12 PAULAPLA 23-Jul-2021 0 Wavefunction imibenconazole_trans CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=4.935e-09 Dipole=-0.5531251,-0.0241898,0.2598147 Quadrupole=-16.2890654,0.917096,15.3719694,1.2943906,-0.8600853,-1.1944541 PG=C01 [X(C17H13Cl3N4S1)] 0 1.4445793317 -1.6505371866 2.4085379555 0 -8.275935637 0.4479315598 -0.7432451387 0 6.1244707979 -2.4797511787 -0.1899665675 0 -1.5323531313 1.1783699196 0.3867864875 0 2.2907635938 1.9890072281 0.6419811069 0 0.5701605801 -0.3239688394 -0.2143246088 0 2.3453324436 2.6400238671 -0.5479799458 0 4.4296544773 2.1699973651 0.2026522984 0 1.0157052059 1.6669216696 1.2504343822 0 -2.2718231319 -0.2580517369 -0.5106159315 0 0.1717532617 0.7110314336 0.4021211318 0 -3.7639536667 -0.0888338613 -0.5724296096 0 -4.360635671 0.5955241058 -1.6355117084 0 -4.5815419134 -0.5999353882 0.4399874389 0 1.8892396473 -0.7967215905 -0.1659381448 0 -5.7409677124 0.7645801789 -1.6957138161 0 -5.963508157 -0.4406895852 0.3954621071 0 3.5461807647 1.7165618408 1.0689146811 0 2.414597904 -1.4684043162 0.9483120296 0 2.703284074 -0.6924714721 -1.3024745489 0 -6.5311049707 0.2428318116 -0.6758216063 0 3.7034837129 -1.9934651825 0.9476080986 0 3.9971380559 -1.1916178598 -1.3161187852 0 4.4893966235 -1.8409895779 -0.1870727825 0 3.6467875672 2.7231511454 -0.7665819459 0 0.4657791439 2.5931072598 1.4282459252 0 1.2093929526 1.1920480726 2.214652636 0 -1.9771616621 -1.15920543 0.0267388291 0 -1.8170477159 -0.2881757482 -1.5001525343 0 -3.7409047076 1.0019847287 -2.4275579016 0 -4.1347318448 -1.1303885439 1.2740168267 0 -6.1999735887 1.2914858844 -2.5222407569 0 -6.5939908084 -0.8420453468 1.1783361775 0 3.7516110606 1.1860248858 1.9856843304 0 2.3044505118 -0.1812457441 -2.1694045757 0 4.0840735589 -2.5043172594 1.8212732825 0 4.6226707822 -1.074799379 -2.1909894888 0 4.0445454937 3.1998190025 -1.6492259383 Gaussian 16 23-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_trans/gas/CONF #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_trans CONF73 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 2600.1824538688 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 -0.0479220551 0.000000 10.431957 0.000000 5.416752 14.705412 0.000000 4.577371 6.876512 8.505378 0.000000 4.133163 10.767957 5.946364 3.916437 0.000000 3.066562 8.895449 5.958049 2.653096 3.007257 0.000000 5.287842 10.846877 6.373551 4.248137 1.357501 3.470996 0.000000 5.326640 12.856603 4.964546 6.046715 2.191032 4.614047 2.264679 0.000000 3.539869 9.580986 6.735662 2.734442 1.449044 2.511508 2.439084 3.606381 0.000000 4.926675 6.049950 8.691175 1.848095 5.214878 2.858147 5.451455 7.163377 4.196983 0.000000 3.350045 8.529041 6.779860 1.767093 2.486154 1.268842 3.057475 4.505340 1.531541 2.782674 0.000000 6.201121 4.547007 10.180555 2.739697 6.515506 4.355235 6.691087 8.534535 5.408387 1.502967 4.132714 0.000000 7.422914 4.018395 11.021995 3.525419 7.167278 5.213252 7.094555 9.117402 6.195290 2.521333 4.970698 1.398041 0.000000 6.425970 4.018284 10.888033 3.530262 7.346564 5.200415 7.710707 9.430298 6.092999 2.520978 4.930911 1.398093 2.405332 0.000000 2.748573 10.257350 4.557450 3.989209 2.928180 1.402072 3.487864 3.923135 2.972997 4.209918 2.354946 5.711824 6.569546 6.502068 0.000000 8.620311 2.726449 12.392804 4.713859 8.454156 6.573416 8.379906 10.441290 7.426078 3.805942 6.274077 2.428717 1.391949 2.787004 7.937124 0.000000 7.771484 2.726467 12.272723 4.717686 8.607973 6.563101 8.911661 10.717775 7.340465 3.805637 6.242430 2.428715 2.787076 1.391823 7.880836 2.423885 0.000000 4.189114 12.027293 5.083444 5.152325 1.353725 3.829773 2.215664 1.317778 2.537463 6.343752 3.583639 7.706590 8.431393 8.474762 3.253753 9.736558 9.774531 0.000000 1.762489 10.991870 4.010194 4.785305 3.473164 2.462398 4.372970 4.225450 3.446512 5.055291 3.174684 6.510789 7.539213 7.068140 1.403108 8.859478 8.458989 3.382164 0.000000 4.034085 11.052444 4.017034 4.928922 3.337875 2.422825 3.435537 3.665991 3.864195 5.056427 3.359184 6.536246 7.188102 7.490890 1.401874 8.578055 8.835138 3.483878 2.398218 0.000000 8.758405 1.758137 12.954231 5.195372 9.089065 7.138782 9.195326 11.163509 7.917881 4.291813 6.805107 2.788874 2.399236 2.399184 8.499580 1.391660 1.391767 10.332844 9.251580 9.302764 0.000000 2.711930 12.342038 2.718773 6.147280 4.236658 3.735642 5.054758 4.291469 4.551295 6.390803 4.481627 7.854983 8.854682 8.416725 2.442061 10.187818 9.806463 3.715341 1.391731 2.784934 10.601102 0.000000 4.538638 12.395348 2.730028 6.252360 4.106366 3.702829 4.242638 3.714053 4.862858 6.389073 4.604996 7.874246 8.552676 8.776545 2.433535 9.939895 10.134489 3.788041 2.776453 1.386864 10.644789 2.419432 0.000000 4.005544 12.980840 1.755418 6.760719 4.493350 4.202678 4.980637 4.030319 5.141828 6.951580 5.049951 8.446084 9.292881 9.176892 2.802099 10.664209 10.562358 3.888873 2.394307 2.398627 11.226426 1.388672 1.392389 0.000000 5.836117 12.137895 5.791510 5.526310 2.088497 4.365268 1.322302 1.363186 3.479450 6.631971 4.182147 7.928685 8.330706 8.955675 3.979856 9.634793 10.184204 2.095803 4.693431 3.583833 10.476150 5.018778 3.968646 4.677307 0.000000 4.464027 9.259305 7.770025 2.660574 2.076949 3.349368 2.727708 4.170541 1.091721 4.402586 2.163699 5.393158 6.055677 6.053728 4.007319 7.185147 7.183753 3.222782 4.530354 4.822685 7.675108 5.634748 5.858855 6.201610 3.866910 0.000000 2.858880 9.963650 6.589559 3.295217 2.068285 2.933744 3.319508 3.921048 1.092125 4.652821 2.143209 5.843172 6.797413 6.316294 3.175627 7.986314 7.577981 2.654884 3.183417 4.260670 8.316920 4.239503 5.091143 5.072083 4.144023 1.770413 0.000000 4.197938 6.546015 8.211410 2.406605 5.339003 2.691576 5.783459 7.222315 4.294377 1.089795 2.873418 2.167331 3.394569 2.695618 3.888133 4.564431 4.067331 6.313753 4.498050 4.887865 4.816399 5.814957 6.123445 6.505914 6.879742 4.691698 4.524322 0.000000 5.269924 6.544616 8.341901 2.406729 5.162210 2.711715 5.177489 6.925565 4.405976 1.089454 2.927864 2.165837 2.696124 3.391720 3.971815 4.067393 4.561770 6.275611 5.029388 4.542679 4.814959 6.275015 5.886836 6.626209 6.281697 4.699852 5.014996 1.765142 0.000000 7.570531 4.869332 10.698361 3.581808 6.839394 5.024126 6.577102 8.662580 6.049389 2.724070 4.837420 2.152189 1.084718 3.390521 6.328412 2.142944 3.871785 8.114034 7.442414 6.757556 3.380845 8.705365 8.119390 8.991114 7.765259 5.924110 6.789086 3.715522 2.495159 0.000000 5.717203 4.869292 10.450611 3.590253 7.170571 5.000149 7.715369 9.240621 5.861101 2.723291 4.764120 2.152133 3.390452 1.084723 6.202664 3.871718 2.142887 8.194121 6.566130 7.320419 3.380859 7.892342 8.534627 8.775838 8.919969 5.920550 5.902387 2.492317 3.711738 4.289962 0.000000 9.560715 2.861124 13.097849 5.501083 9.087984 7.332864 8.873473 11.008443 8.151077 4.677400 7.034751 3.411926 2.157270 3.869314 8.680331 1.082341 3.401373 10.395413 9.688786 9.202821 2.149090 10.995873 10.564167 11.381039 10.103995 7.857024 8.794701 5.507751 4.769700 2.477861 4.954016 0.000000 8.172250 2.861023 12.896263 5.507159 9.340310 7.316623 9.747639 11.469312 8.012964 4.677044 6.984973 3.411982 3.869395 2.157250 8.589198 3.401332 1.082352 10.458562 9.033267 9.623727 2.149143 10.364217 10.886529 11.211767 11.016663 7.855131 8.130454 4.768845 5.504567 4.954091 2.477953 4.289694 0.000000 3.680664 12.355311 4.878712 5.520581 2.141120 4.152318 3.242096 2.146427 2.873506 6.678221 3.943181 8.040704 8.903387 8.661424 3.468312 10.190160 9.977903 1.078952 3.147974 3.929342 10.663371 3.345008 4.076196 3.798423 3.154158 3.617639 2.552516 6.492797 6.733074 8.697607 8.250251 10.925500 10.573380 0.000000 4.884235 10.694595 4.877895 4.806634 3.551630 2.617340 3.254267 3.958723 4.095349 4.868240 3.457933 6.275699 6.731403 7.375711 2.136607 8.114661 8.660542 3.953515 3.374769 1.082584 8.970935 3.867454 2.148055 3.385023 3.493609 4.901106 4.722822 4.910362 4.176850 6.165468 7.363497 8.638209 9.530282 4.607436 0.000000 2.835622 12.963887 2.865120 6.867619 4.979624 4.609247 5.924595 4.958687 5.209604 7.133081 5.259155 8.553123 9.636986 8.979282 3.417922 10.935553 10.355935 4.321018 2.149960 3.866156 11.245636 1.081254 3.402053 2.153542 5.849328 6.263407 4.699112 6.462836 7.125053 9.569588 8.350804 11.791347 10.825783 3.708933 4.948659 0.000000 5.620266 13.068616 2.869388 7.043154 4.780212 4.570972 4.656787 4.036766 5.689520 7.143163 5.451980 8.598101 9.154143 9.584627 3.413181 10.537249 10.915998 4.424647 3.858202 2.149344 11.333075 3.397006 1.081821 2.149533 4.172015 6.620585 6.016539 6.962990 6.524263 8.620812 9.418145 11.083261 11.714095 4.828527 2.484562 4.293234 0.000000 6.837487 12.656537 6.221981 6.271635 3.129129 5.152414 2.100818 2.153670 4.464491 7.290392 5.039902 8.540924 8.799410 9.654653 4.776800 10.084087 10.844132 3.136353 5.585360 4.131482 11.024322 5.816362 4.404308 5.267403 1.079113 4.758834 5.196036 7.620427 6.822507 8.127085 9.705494 10.457249 11.726476 4.165783 3.837983 6.677058 4.347424 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852586 0.0618593 0.0584523 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= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 7.92D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77449073606 -2653.77449074 1 2.646269642316e+03 -1.146100878097e+04 3.560830116104e+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 4.0920 302.99 0.0849 0.000 105 106 0.67060 105 110 -0.11196 105 111 0.10793 -2653.62411243 2 Singlet-A 4.5813 270.63 0.0175 0.000 102 106 0.19565 102 109 0.10598 102 111 -0.10578 105 107 -0.10878 105 108 0.61037 105 109 0.16148 3 Singlet-A 4.7892 258.88 0.0365 0.000 103 107 -0.10458 105 107 0.67868 105 108 0.10854 4 Singlet-A 4.9288 251.55 0.1050 0.000 101 107 0.22567 103 107 -0.12863 104 106 0.43515 104 108 0.14832 104 109 -0.20488 105 109 0.33886 105 110 0.15100 5 Singlet-A 4.9718 249.37 0.1287 0.000 101 107 -0.11674 103 106 -0.36914 104 109 0.11643 105 110 0.53675 6 Singlet-A 5.0354 246.22 0.0137 0.000 104 106 -0.37289 105 108 -0.18731 105 109 0.53231 7 Singlet-A 5.1209 242.11 0.0207 0.000 103 106 -0.19016 105 110 -0.18250 105 112 0.59313 105 113 -0.17214 8 Singlet-A 5.1608 240.24 0.2425 0.000 103 106 0.42635 105 109 -0.10903 105 110 0.26923 105 111 0.31936 105 112 0.24623 105 113 -0.17812 9 Singlet-A 5.1914 238.83 0.0391 0.000 103 106 0.13838 103 107 0.44314 104 106 0.30727 104 107 -0.19006 104 108 -0.12436 104 109 0.23631 105 109 0.10194 105 111 0.15017 10 Singlet-A 5.2435 236.45 0.0288 0.000 101 107 -0.27559 103 106 0.15404 103 107 -0.31423 104 106 0.18415 104 107 0.23797 104 108 -0.14649 104 109 0.35654 104 110 -0.11376 PT27331.500S Fri Jul 23 21:19:55 2021 GINC-CIBELES12 PAULAPLA 23-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7744907 RMSD=3.859e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.4445793317 -1.6505371866 2.4085379555 0 -8.275935637 0.4479315598 -0.7432451387 0 6.1244707979 -2.4797511787 -0.1899665675 0 -1.5323531313 1.1783699196 0.3867864875 0 2.2907635938 1.9890072281 0.6419811069 0 0.5701605801 -0.3239688394 -0.2143246088 0 2.3453324436 2.6400238671 -0.5479799458 0 4.4296544773 2.1699973651 0.2026522984 0 1.0157052059 1.6669216696 1.2504343822 0 -2.2718231319 -0.2580517369 -0.5106159315 0 0.1717532617 0.7110314336 0.4021211318 0 -3.7639536667 -0.0888338613 -0.5724296096 0 -4.360635671 0.5955241058 -1.6355117084 0 -4.5815419134 -0.5999353882 0.4399874389 0 1.8892396473 -0.7967215905 -0.1659381448 0 -5.7409677124 0.7645801789 -1.6957138161 0 -5.963508157 -0.4406895852 0.3954621071 0 3.5461807647 1.7165618408 1.0689146811 0 2.414597904 -1.4684043162 0.9483120296 0 2.703284074 -0.6924714721 -1.3024745489 0 -6.5311049707 0.2428318116 -0.6758216063 0 3.7034837129 -1.9934651825 0.9476080986 0 3.9971380559 -1.1916178598 -1.3161187852 0 4.4893966235 -1.8409895779 -0.1870727825 0 3.6467875672 2.7231511454 -0.7665819459 0 0.4657791439 2.5931072598 1.4282459252 0 1.2093929526 1.1920480726 2.214652636 0 -1.9771616621 -1.15920543 0.0267388291 0 -1.8170477159 -0.2881757482 -1.5001525343 0 -3.7409047076 1.0019847287 -2.4275579016 0 -4.1347318448 -1.1303885439 1.2740168267 0 -6.1999735887 1.2914858844 -2.5222407569 0 -6.5939908084 -0.8420453468 1.1783361775 0 3.7516110606 1.1860248858 1.9856843304 0 2.3044505118 -0.1812457441 -2.1694045757 0 4.0840735589 -2.5043172594 1.8212732825 0 4.6226707822 -1.074799379 -2.1909894888 0 4.0445454937 3.1998190025 -1.6492259383 Gaussian 16 23-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_trans/gas/CONF #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_trans CONF73 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 2600.1824538688 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 -0.0479220551 0.000000 10.431957 0.000000 5.416752 14.705412 0.000000 4.577371 6.876512 8.505378 0.000000 4.133163 10.767957 5.946364 3.916437 0.000000 3.066562 8.895449 5.958049 2.653096 3.007257 0.000000 5.287842 10.846877 6.373551 4.248137 1.357501 3.470996 0.000000 5.326640 12.856603 4.964546 6.046715 2.191032 4.614047 2.264679 0.000000 3.539869 9.580986 6.735662 2.734442 1.449044 2.511508 2.439084 3.606381 0.000000 4.926675 6.049950 8.691175 1.848095 5.214878 2.858147 5.451455 7.163377 4.196983 0.000000 3.350045 8.529041 6.779860 1.767093 2.486154 1.268842 3.057475 4.505340 1.531541 2.782674 0.000000 6.201121 4.547007 10.180555 2.739697 6.515506 4.355235 6.691087 8.534535 5.408387 1.502967 4.132714 0.000000 7.422914 4.018395 11.021995 3.525419 7.167278 5.213252 7.094555 9.117402 6.195290 2.521333 4.970698 1.398041 0.000000 6.425970 4.018284 10.888033 3.530262 7.346564 5.200415 7.710707 9.430298 6.092999 2.520978 4.930911 1.398093 2.405332 0.000000 2.748573 10.257350 4.557450 3.989209 2.928180 1.402072 3.487864 3.923135 2.972997 4.209918 2.354946 5.711824 6.569546 6.502068 0.000000 8.620311 2.726449 12.392804 4.713859 8.454156 6.573416 8.379906 10.441290 7.426078 3.805942 6.274077 2.428717 1.391949 2.787004 7.937124 0.000000 7.771484 2.726467 12.272723 4.717686 8.607973 6.563101 8.911661 10.717775 7.340465 3.805637 6.242430 2.428715 2.787076 1.391823 7.880836 2.423885 0.000000 4.189114 12.027293 5.083444 5.152325 1.353725 3.829773 2.215664 1.317778 2.537463 6.343752 3.583639 7.706590 8.431393 8.474762 3.253753 9.736558 9.774531 0.000000 1.762489 10.991870 4.010194 4.785305 3.473164 2.462398 4.372970 4.225450 3.446512 5.055291 3.174684 6.510789 7.539213 7.068140 1.403108 8.859478 8.458989 3.382164 0.000000 4.034085 11.052444 4.017034 4.928922 3.337875 2.422825 3.435537 3.665991 3.864195 5.056427 3.359184 6.536246 7.188102 7.490890 1.401874 8.578055 8.835138 3.483878 2.398218 0.000000 8.758405 1.758137 12.954231 5.195372 9.089065 7.138782 9.195326 11.163509 7.917881 4.291813 6.805107 2.788874 2.399236 2.399184 8.499580 1.391660 1.391767 10.332844 9.251580 9.302764 0.000000 2.711930 12.342038 2.718773 6.147280 4.236658 3.735642 5.054758 4.291469 4.551295 6.390803 4.481627 7.854983 8.854682 8.416725 2.442061 10.187818 9.806463 3.715341 1.391731 2.784934 10.601102 0.000000 4.538638 12.395348 2.730028 6.252360 4.106366 3.702829 4.242638 3.714053 4.862858 6.389073 4.604996 7.874246 8.552676 8.776545 2.433535 9.939895 10.134489 3.788041 2.776453 1.386864 10.644789 2.419432 0.000000 4.005544 12.980840 1.755418 6.760719 4.493350 4.202678 4.980637 4.030319 5.141828 6.951580 5.049951 8.446084 9.292881 9.176892 2.802099 10.664209 10.562358 3.888873 2.394307 2.398627 11.226426 1.388672 1.392389 0.000000 5.836117 12.137895 5.791510 5.526310 2.088497 4.365268 1.322302 1.363186 3.479450 6.631971 4.182147 7.928685 8.330706 8.955675 3.979856 9.634793 10.184204 2.095803 4.693431 3.583833 10.476150 5.018778 3.968646 4.677307 0.000000 4.464027 9.259305 7.770025 2.660574 2.076949 3.349368 2.727708 4.170541 1.091721 4.402586 2.163699 5.393158 6.055677 6.053728 4.007319 7.185147 7.183753 3.222782 4.530354 4.822685 7.675108 5.634748 5.858855 6.201610 3.866910 0.000000 2.858880 9.963650 6.589559 3.295217 2.068285 2.933744 3.319508 3.921048 1.092125 4.652821 2.143209 5.843172 6.797413 6.316294 3.175627 7.986314 7.577981 2.654884 3.183417 4.260670 8.316920 4.239503 5.091143 5.072083 4.144023 1.770413 0.000000 4.197938 6.546015 8.211410 2.406605 5.339003 2.691576 5.783459 7.222315 4.294377 1.089795 2.873418 2.167331 3.394569 2.695618 3.888133 4.564431 4.067331 6.313753 4.498050 4.887865 4.816399 5.814957 6.123445 6.505914 6.879742 4.691698 4.524322 0.000000 5.269924 6.544616 8.341901 2.406729 5.162210 2.711715 5.177489 6.925565 4.405976 1.089454 2.927864 2.165837 2.696124 3.391720 3.971815 4.067393 4.561770 6.275611 5.029388 4.542679 4.814959 6.275015 5.886836 6.626209 6.281697 4.699852 5.014996 1.765142 0.000000 7.570531 4.869332 10.698361 3.581808 6.839394 5.024126 6.577102 8.662580 6.049389 2.724070 4.837420 2.152189 1.084718 3.390521 6.328412 2.142944 3.871785 8.114034 7.442414 6.757556 3.380845 8.705365 8.119390 8.991114 7.765259 5.924110 6.789086 3.715522 2.495159 0.000000 5.717203 4.869292 10.450611 3.590253 7.170571 5.000149 7.715369 9.240621 5.861101 2.723291 4.764120 2.152133 3.390452 1.084723 6.202664 3.871718 2.142887 8.194121 6.566130 7.320419 3.380859 7.892342 8.534627 8.775838 8.919969 5.920550 5.902387 2.492317 3.711738 4.289962 0.000000 9.560715 2.861124 13.097849 5.501083 9.087984 7.332864 8.873473 11.008443 8.151077 4.677400 7.034751 3.411926 2.157270 3.869314 8.680331 1.082341 3.401373 10.395413 9.688786 9.202821 2.149090 10.995873 10.564167 11.381039 10.103995 7.857024 8.794701 5.507751 4.769700 2.477861 4.954016 0.000000 8.172250 2.861023 12.896263 5.507159 9.340310 7.316623 9.747639 11.469312 8.012964 4.677044 6.984973 3.411982 3.869395 2.157250 8.589198 3.401332 1.082352 10.458562 9.033267 9.623727 2.149143 10.364217 10.886529 11.211767 11.016663 7.855131 8.130454 4.768845 5.504567 4.954091 2.477953 4.289694 0.000000 3.680664 12.355311 4.878712 5.520581 2.141120 4.152318 3.242096 2.146427 2.873506 6.678221 3.943181 8.040704 8.903387 8.661424 3.468312 10.190160 9.977903 1.078952 3.147974 3.929342 10.663371 3.345008 4.076196 3.798423 3.154158 3.617639 2.552516 6.492797 6.733074 8.697607 8.250251 10.925500 10.573380 0.000000 4.884235 10.694595 4.877895 4.806634 3.551630 2.617340 3.254267 3.958723 4.095349 4.868240 3.457933 6.275699 6.731403 7.375711 2.136607 8.114661 8.660542 3.953515 3.374769 1.082584 8.970935 3.867454 2.148055 3.385023 3.493609 4.901106 4.722822 4.910362 4.176850 6.165468 7.363497 8.638209 9.530282 4.607436 0.000000 2.835622 12.963887 2.865120 6.867619 4.979624 4.609247 5.924595 4.958687 5.209604 7.133081 5.259155 8.553123 9.636986 8.979282 3.417922 10.935553 10.355935 4.321018 2.149960 3.866156 11.245636 1.081254 3.402053 2.153542 5.849328 6.263407 4.699112 6.462836 7.125053 9.569588 8.350804 11.791347 10.825783 3.708933 4.948659 0.000000 5.620266 13.068616 2.869388 7.043154 4.780212 4.570972 4.656787 4.036766 5.689520 7.143163 5.451980 8.598101 9.154143 9.584627 3.413181 10.537249 10.915998 4.424647 3.858202 2.149344 11.333075 3.397006 1.081821 2.149533 4.172015 6.620585 6.016539 6.962990 6.524263 8.620812 9.418145 11.083261 11.714095 4.828527 2.484562 4.293234 0.000000 6.837487 12.656537 6.221981 6.271635 3.129129 5.152414 2.100818 2.153670 4.464491 7.290392 5.039902 8.540924 8.799410 9.654653 4.776800 10.084087 10.844132 3.136353 5.585360 4.131482 11.024322 5.816362 4.404308 5.267403 1.079113 4.758834 5.196036 7.620427 6.822507 8.127085 9.705494 10.457249 11.726476 4.165783 3.837983 6.677058 4.347424 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3852586 0.0618593 0.0584523 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= 1.11D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.86D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1205 1205 1205 1205 1205 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77834894171 -2653.85855519692 -0.080206255216 -2653.85811165221 0.000443544714 -2653.85918153251 -0.001069880296 -2653.85922440633 -0.000042873825 -2653.85923492374 -0.000010517406 -2653.85923677407 -0.000001850337 -2653.85923687138 -0.000000097304 -2653.85923690068 -0.000000029307 -2653.85923690239 -0.000000001708 -2653.85923690257 -0.000000000176 -2653.85923690266 -0.000000000092 -2653.85923690295 -0.000000000286 -2653.85923690 13 2.645893537357e+03 -1.146122597551e+04 3.561338669433e+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. PT24623.400S Fri Jul 23 21:45:35 2021 GINC-CIBELES12 PAULAPLA 23-Jul-2021 0 Single Point imibenconazole_trans CONF73 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8592369 RMSD=3.894e-09 Dipole=-0.5766336,-0.0258722,0.2444553 Quadrupole=-16.1899901,1.159978,15.0300121,1.3711961,-0.8178349,-1.0764892 PG=C01 [X(C17H13Cl3N4S1)] 0 1.4445793317 -1.6505371866 2.4085379555 0 -8.275935637 0.4479315598 -0.7432451387 0 6.1244707979 -2.4797511787 -0.1899665675 0 -1.5323531313 1.1783699196 0.3867864875 0 2.2907635938 1.9890072281 0.6419811069 0 0.5701605801 -0.3239688394 -0.2143246088 0 2.3453324436 2.6400238671 -0.5479799458 0 4.4296544773 2.1699973651 0.2026522984 0 1.0157052059 1.6669216696 1.2504343822 0 -2.2718231319 -0.2580517369 -0.5106159315 0 0.1717532617 0.7110314336 0.4021211318 0 -3.7639536667 -0.0888338613 -0.5724296096 0 -4.360635671 0.5955241058 -1.6355117084 0 -4.5815419134 -0.5999353882 0.4399874389 0 1.8892396473 -0.7967215905 -0.1659381448 0 -5.7409677124 0.7645801789 -1.6957138161 0 -5.963508157 -0.4406895852 0.3954621071 0 3.5461807647 1.7165618408 1.0689146811 0 2.414597904 -1.4684043162 0.9483120296 0 2.703284074 -0.6924714721 -1.3024745489 0 -6.5311049707 0.2428318116 -0.6758216063 0 3.7034837129 -1.9934651825 0.9476080986 0 3.9971380559 -1.1916178598 -1.3161187852 0 4.4893966235 -1.8409895779 -0.1870727825 0 3.6467875672 2.7231511454 -0.7665819459 0 0.4657791439 2.5931072598 1.4282459252 0 1.2093929526 1.1920480726 2.214652636 0 -1.9771616621 -1.15920543 0.0267388291 0 -1.8170477159 -0.2881757482 -1.5001525343 0 -3.7409047076 1.0019847287 -2.4275579016 0 -4.1347318448 -1.1303885439 1.2740168267 0 -6.1999735887 1.2914858844 -2.5222407569 0 -6.5939908084 -0.8420453468 1.1783361775 0 3.7516110606 1.1860248858 1.9856843304 0 2.3044505118 -0.1812457441 -2.1694045757 0 4.0840735589 -2.5043172594 1.8212732825 0 4.6226707822 -1.074799379 -2.1909894888 0 4.0445454937 3.1998190025 -1.6492259383