Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization imibenconazole_trans CONF86 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-2568299/Gau-18479.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568299/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF86/ #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 CONF86 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 1.7286 1.7282 1.7255 1.8146 1.7513 1.3353 1.4329 1.3435 1.2597 1.3881 1.3092 1.3052 1.3508 1.5154 1.0918 1.0905 1.5018 1.0922 1.0893 1.3892 1.3904 1.3859 1.0823 1.3848 1.0829 1.3947 1.395 1.3851 1.0812 1.3862 1.0811 1.0795 1.3861 1.3816 1.0822 1.3834 1.0807 1.387 1.0808 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.9699 120.5731 109.749 129.5491 123.8957 102.5677 102.6826 112.8053 108.72 109.3476 108.5709 109.6953 107.5578 113.4705 103.9455 108.9325 111.1581 111.2363 107.7117 120.2796 114.0846 125.6242 120.186 121.2297 118.5811 121.1591 119.613 119.2213 121.0036 119.9591 119.0259 123.195 118.8388 117.8195 119.2256 120.4092 120.3632 119.3781 120.4126 120.2088 110.0649 123.2211 126.7136 119.6074 118.8468 121.5438 121.3751 118.3063 120.3185 119.6722 119.6764 120.6507 119.1596 120.1233 120.7167 119.4472 120.1955 120.3567 119.4246 119.9294 120.6456 114.9331 121.8321 123.2332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -66.3862 172.732 58.1138 -6.7498 174.4223 176.6563 0.4026 -72.0362 167.4818 50.3158 103.3895 -17.0925 -134.2585 -0.5682 179.6444 -176.3844 3.8282 177.2287 -4.0877 76.891 -107.6126 -0.1216 179.4296 0.4532 -179.7686 -0.2067 -179.7509 -31.6794 149.5659 88.888 -89.8668 -153.8361 27.4092 126.4951 -54.1608 -116.7755 62.5686 3.2501 -177.4058 178.8606 -2.0766 -0.5007 178.5621 -179.1031 2.1409 0.2512 -178.5048 0.4589 179.9564 -178.6075 0.89 0.034 -179.7053 178.8014 -0.9379 -3.5801 175.8964 -179.1196 0.3569 -176.7809 3.0922 -1.0416 178.8315 179.5204 -0.1625 0.0227 -179.6603 -179.763 -0.08 -0.0231 179.6598 179.874 -0.3547 0.3937 -179.835 0.9623 -179.3068 -178.9083 0.8226 179.7542 -0.4884 -0.0158 179.7417 179.5791 -0.1771 -0.1514 -179.9076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2707.0298031301 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.16D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.45D-07 NBFU= 658 Berny optimization. local minimum Step number 61 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00452 0.00494 0.00874 0.01222 0.01389 0.01856 0.02126 0.02157 0.02210 0.02214 0.02238 0.02259 0.02272 0.02276 0.02277 0.02282 0.02292 0.02295 0.02309 0.02318 0.02327 0.02378 0.02441 0.02532 0.02632 0.03172 0.04359 0.05439 0.05879 0.06644 0.06871 0.07253 0.07389 0.08437 0.09853 0.11521 0.13805 0.14250 0.15341 0.15704 0.15954 0.15985 0.15991 0.16000 0.16004 0.16010 0.16044 0.17197 0.20202 0.21905 0.22313 0.22347 0.23026 0.23240 0.23796 0.24146 0.24320 0.24656 0.24764 0.24992 0.25010 0.25266 0.25391 0.27221 0.29183 0.29299 0.30088 0.32148 0.32551 0.32850 0.34449 0.34636 0.34727 0.34865 0.35338 0.35517 0.35678 0.35760 0.35834 0.35866 0.35894 0.35903 0.36061 0.36659 0.37267 0.39471 0.41887 0.43004 0.43275 0.43506 0.44137 0.46662 0.47425 0.47628 0.47712 0.47855 0.48059 0.48127 0.48368 0.49742 0.51393 0.55079 0.55949 0.62895 0.68922 0.74606 0.86226 -1.39136140e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.31363 3.32592 3.32086 3.50917 3.37457 2.56919 2.74876 2.55578 2.39074 2.64860 2.49723 2.49308 2.57445 2.88817 2.06409 2.05975 2.84082 2.06264 2.05672 2.63989 2.64436 2.63308 2.04648 2.62488 2.04961 2.65431 2.64963 2.62518 2.04536 2.63176 2.04517 2.03933 2.62643 2.62783 2.04563 2.62901 2.04306 2.62808 2.04506 2.03909 1.74117 2.10777 1.90792 2.25871 2.18413 1.79177 1.79517 1.93478 1.87881 1.90806 1.91839 1.92336 1.89957 1.93601 1.80816 1.88289 1.96133 1.96259 1.90516 2.09447 1.97642 2.21203 2.10546 2.10361 2.07219 2.11059 2.08821 2.08408 2.11321 2.08983 2.07965 2.08683 2.13019 2.06083 2.07774 2.10676 2.09856 2.07631 2.10876 2.09792 1.92574 2.14568 2.21177 2.08709 2.07526 2.12065 2.11272 2.06923 2.10121 2.08610 2.08101 2.11596 2.07512 2.09811 2.10995 2.08369 2.10047 2.09902 2.07854 2.09140 2.11324 2.00393 2.12270 2.15654 -1.11352 3.06156 1.04314 -0.57156 2.54688 3.03077 0.01847 -1.15307 3.03142 0.97063 1.83038 -0.26832 -2.32911 -0.02228 3.12146 -3.01998 0.12376 3.04204 -0.07299 2.12299 -1.13153 -0.00935 3.13686 0.01534 -3.12851 -0.00348 3.13340 -1.16899 1.94757 0.90597 -2.26065 2.99949 -0.16713 1.85094 -1.22330 -2.41734 0.79161 -0.25930 2.94965 -3.05533 0.05972 0.02011 3.13516 3.05869 -0.04898 -0.01681 -3.12449 -0.00164 3.12316 -3.11675 0.00805 -0.00487 -3.12492 3.10300 -0.01705 -0.11386 3.04805 3.13620 0.01492 -3.03521 0.11373 -0.00493 -3.13918 3.10454 -0.02085 -0.02034 3.13745 -3.10137 0.02407 0.01882 -3.13892 -3.13798 0.00605 -0.01657 3.12745 -0.00306 3.14156 3.13105 -0.00752 -3.13427 0.00817 0.00488 -3.13586 -3.13926 0.00148 -0.00069 3.14005 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 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0.00001 3.31364 3.32592 3.32086 3.50918 3.37457 2.56918 2.74875 2.55577 2.39074 2.64860 2.49722 2.49308 2.57444 2.88817 2.06409 2.05975 2.84082 2.06264 2.05672 2.63989 2.64436 2.63308 2.04648 2.62488 2.04961 2.65430 2.64963 2.62518 2.04536 2.63176 2.04517 2.03933 2.62642 2.62784 2.04563 2.62901 2.04306 2.62808 2.04506 2.03909 1.74118 2.10776 1.90793 2.25871 2.18412 1.79176 1.79517 1.93479 1.87882 1.90806 1.91838 1.92336 1.89957 1.93599 1.80817 1.88288 1.96134 1.96259 1.90516 2.09448 1.97643 2.21201 2.10546 2.10362 2.07219 2.11059 2.08821 2.08408 2.11321 2.08983 2.07965 2.08684 2.13018 2.06083 2.07774 2.10676 2.09857 2.07631 2.10876 2.09792 1.92573 2.14569 2.21177 2.08708 2.07527 2.12066 2.11272 2.06923 2.10121 2.08610 2.08101 2.11597 2.07511 2.09811 2.10996 2.08369 2.10047 2.09902 2.07854 2.09140 2.11324 2.00393 2.12270 2.15654 -1.11353 3.06154 1.04312 -0.57151 2.54689 3.03078 0.01844 -1.15317 3.03133 0.97054 1.83033 -0.26836 -2.32914 -0.02224 3.12147 -3.01999 0.12373 3.04201 -0.07299 2.12308 -1.13145 -0.00933 3.13687 0.01531 -3.12850 -0.00347 3.13341 -1.16897 1.94757 0.90600 -2.26065 2.99951 -0.16714 1.85100 -1.22322 -2.41727 0.79169 -0.25922 2.94974 -3.05531 0.05973 0.02011 3.13515 3.05868 -0.04899 -0.01681 -3.12449 -0.00165 3.12315 -3.11675 0.00805 -0.00488 -3.12492 3.10299 -0.01705 -0.11386 3.04805 3.13620 0.01493 -3.03520 0.11375 -0.00493 -3.13917 3.10453 -0.02086 -0.02034 3.13745 -3.10136 0.02408 0.01882 -3.13893 -3.13798 0.00605 -0.01658 3.12745 -0.00307 3.14155 3.13103 -0.00754 -3.13426 0.00817 0.00488 -3.13587 -3.13927 0.00148 -0.00069 3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000343 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.064704e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7535 1.76 1.7573 1.857 1.7857 1.3596 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 1.0923 1.09 1.5033 1.0915 1.0884 1.397 1.3993 1.3934 1.083 1.389 1.0846 1.4046 1.4021 1.3892 1.0824 1.3927 1.0823 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.762 120.7661 109.3158 129.4143 125.1412 102.6608 102.8557 110.8548 107.648 109.3241 109.9159 110.2001 108.8374 110.9252 103.5998 107.8815 112.3762 112.448 109.1574 120.0045 113.2404 126.7399 120.6342 120.5282 118.7277 120.9278 119.6456 119.4093 121.0779 119.7386 119.1554 119.5667 122.051 118.0769 119.0456 120.7085 120.2389 118.9638 120.8229 120.2018 110.3367 122.9382 126.725 119.5816 118.9038 121.5045 121.0501 118.558 120.3906 119.5248 119.2329 121.2359 118.8956 120.2129 120.8914 119.3868 120.3481 120.2649 119.0918 119.8283 121.0798 114.8167 121.622 123.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -63.8001 175.4143 59.7676 -32.7478 145.9252 173.6505 1.0582 -66.0658 173.6876 55.6131 104.8731 -15.3735 -133.448 -1.2766 178.8467 -173.0322 7.0911 174.2962 -4.1823 121.6385 -64.8316 -0.5358 179.7287 0.8787 -179.2504 -0.1991 179.5306 -66.9785 111.5875 51.9085 -129.5255 171.8579 -9.5761 106.0511 -70.0898 -138.5033 45.3558 -14.8567 169.0024 -175.0573 3.4218 1.1521 179.6312 175.2501 -2.8066 -0.9634 -179.0201 -0.0941 178.9438 -178.5767 0.4612 -0.2789 -179.045 177.7889 -0.9771 -6.5236 174.6406 179.6908 0.855 -173.9049 6.5161 -0.2827 -179.8617 177.8771 -1.1949 -1.1654 179.7626 -177.6956 1.379 1.0783 -179.8471 -179.7928 0.3464 -0.9493 179.1899 -0.1753 179.9979 179.396 -0.4308 -179.5802 0.4683 0.2797 -179.6718 -179.8666 0.0845 -0.0396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478698290 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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3.410172 2.157144 3.868295 4.500328 1.082358 3.402361 6.268537 5.551738 3.818646 2.148436 5.991414 4.411040 5.480459 4.850764 6.779554 5.837916 5.467722 4.730304 2.477916 4.952601 0.000000 9.071505 2.860447 10.133774 5.278447 4.961066 6.128148 4.283619 4.036399 5.994905 4.672706 5.691558 3.410952 3.870318 2.154344 6.817203 3.401467 1.082258 4.809863 8.185204 6.409372 2.151099 9.050760 7.468291 8.719823 3.643101 6.653607 6.671921 4.855339 5.546569 4.953165 2.472076 4.291070 0.000000 7.381657 7.193079 9.459422 3.704279 2.140313 5.041076 3.239923 2.146578 2.873792 5.187264 3.819317 5.210129 5.988756 4.894039 5.770866 6.419866 5.407161 1.079165 6.889278 5.861680 6.136499 7.888736 7.007353 7.928983 3.154721 2.560519 3.693658 5.593090 5.961234 6.521267 4.604798 7.214217 5.553008 0.000000 4.876498 4.869733 4.881354 4.469011 3.122617 2.676658 2.371254 4.623278 3.097351 4.558857 3.008153 3.905078 3.184552 4.548712 2.142176 3.225414 4.589146 4.375654 3.384745 1.082500 3.966569 3.873779 2.151418 3.386886 3.543337 4.182953 2.797610 5.618197 4.603997 3.162787 5.362654 3.250798 5.424425 5.254634 0.000000 2.845584 9.435326 2.865923 7.117842 6.986824 4.570490 6.955231 9.057253 5.920201 7.297677 5.557407 7.485227 6.713637 8.665128 3.414988 7.267119 9.113704 8.312528 2.147747 3.872474 8.461355 1.081143 3.404053 2.156104 8.263847 6.488406 5.161285 8.288696 6.616246 5.865038 9.371794 6.955287 10.095630 8.783334 4.954876 0.000000 5.616475 6.075348 2.871478 6.834048 5.241193 4.598634 4.443326 6.630007 5.096870 6.866019 5.206073 6.205205 5.190139 6.879253 3.411366 4.909859 6.685143 6.475704 3.863063 2.150721 5.733608 3.400917 1.082200 2.149964 5.455579 6.079128 4.358459 7.944631 6.696321 4.909754 7.770438 4.385855 7.460546 7.348625 2.485011 4.296434 0.000000 8.326669 3.551701 8.331859 5.443329 3.133153 5.535353 2.099023 2.155370 4.469989 5.709394 4.975540 4.629515 4.664886 4.004339 5.735598 4.098107 3.327414 3.138323 7.095245 4.937364 3.369542 7.694266 5.750571 7.096962 1.079042 5.199114 4.776837 6.356322 6.429622 5.478221 4.443727 4.603642 3.323666 4.167431 3.879260 8.767231 5.530878 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156375 0.1177752 0.0996232 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= 670 670 670 670 670 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 2669.7001955628 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 -0.0466889020 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2710.2140586218 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 -0.0494183727 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2682.7499604898 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 -0.0476115738 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2680.9693154380 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 -0.0474187104 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.0950427696 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 -0.0474025051 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2679.2118240011 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 -0.0474083866 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2679.2281035695 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 -0.0474493794 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.2951886505 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 -0.0473980901 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.5718205812 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 -0.0473590902 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2677.7495610652 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 -0.0473625690 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.1790094658 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 -0.0473752287 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2679.0365853404 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 -0.0474036914 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2680.3762323516 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 -0.0474483162 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2682.5739784711 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 -0.0475218168 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2686.0932037396 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 -0.0476433031 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2688.4538865194 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 -0.0477226142 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2690.5355385783 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 -0.0477850509 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2700.1893406065 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 -0.0481223716 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2695.7143225607 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 -0.0482052477 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2670.0076283956 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 -0.0465587901 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2678.0525691732 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 -0.0468631850 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.6271355257 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 -0.0480809495 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2689.7088459335 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 -0.0476264208 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2698.3017733362 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 -0.0481572371 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2671.3700707306 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 -0.0456118422 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2671.5523563324 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 -0.0453481436 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2699.4793685714 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 -0.0480675656 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2745.2095436838 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 -0.0505562623 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2729.2480299378 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 -0.0494815162 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.4637447851 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 -0.0524420548 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2736.6601132765 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 -0.0502318956 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2730.6478104304 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 -0.0496173964 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.2264389246 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 -0.0529644950 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.0577493384 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 -0.0536390543 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2737.8120451702 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 -0.0499824081 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.1240522373 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 -0.0522400202 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2772.4642225970 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 -0.0526812999 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.8163179531 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 -0.0524250129 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2771.9838611147 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 -0.0528505065 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2774.8253959893 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 -0.0531481644 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.4540835137 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 -0.0533673803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2780.1053917591 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 -0.0541342736 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2781.8518528709 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 -0.0544353588 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.0234873406 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 -0.0537051352 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.8877210659 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 -0.0539861774 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2773.3711760003 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 -0.0535675868 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2768.9991941153 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 -0.0530963276 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2763.7366545004 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 -0.0525902432 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2765.4881714505 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 -0.0527441177 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.3730682792 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 -0.0527641272 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.5362829073 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 -0.0527392881 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2764.7791824141 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 -0.0527469058 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.8413497212 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 -0.0529729843 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7884904375 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 -0.0529712272 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7848929079 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 -0.0529634619 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.8557122149 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 -0.0529668941 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7881524645 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 -0.0529819197 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.6790747099 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 -0.0529670867 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7152549099 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 -0.0529680334 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7373648473 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 -0.0529698387 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.13727068139 -2653.27677305397 -0.139502372582 -2653.65536146769 -0.378588413717 -2653.72325112737 -0.067889659683 -2653.76771804050 -0.044466913136 -2653.76943844146 -0.001720400956 -2653.76977193895 -0.000333497487 -2653.76979971468 -0.000027775734 -2653.76980219355 -0.000002478871 -2653.76980281134 -0.000000617784 -2653.76980284965 -0.000000038314 -2653.76980285380 -0.000000004144 -2653.76980285408 -0.000000000287 -2653.76980285395 0.000000000129 -2653.76980285427 -0.000000000318 -2653.76980285403 0.000000000240 -2653.76980285410 -0.000000000065 -2653.76980285 17 2.647035724112e+03 -1.167534555139e+04 3.667558091128e+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. 2.59305158e-01 1.90971191e-01 8.20359413e-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 0.003461933 0.006102031 0.012987854 -0.004419057 -0.006284844 -0.012393394 0.006823152 -0.012626969 -0.002682120 0.000672088 0.012042905 0.003879272 0.004273629 -0.006322539 0.009160275 -0.007168444 -0.004757597 0.000839440 -0.005820899 -0.011381372 -0.014225668 0.002503065 0.015404300 -0.001636763 0.003998990 -0.006527248 0.003474888 -0.006309033 -0.001374306 0.003925623 0.002748917 0.003235293 0.000653475 -0.001548365 0.000585428 0.001941376 -0.000215702 -0.003135016 0.004135009 0.000844483 0.004860627 -0.000850394 0.000511208 -0.000345323 -0.001973988 -0.001220128 -0.005095222 0.001483515 0.000275388 0.003920385 -0.003931992 0.005667574 0.001659263 0.015679341 -0.000191261 -0.003787247 -0.003832606 -0.003755227 0.000226925 -0.004394373 0.002213893 0.002601352 0.005247678 0.003471168 -0.001955266 0.003611150 -0.001886740 -0.001437106 -0.005075323 -0.003009948 0.005466292 0.001197925 -0.001869085 0.009848693 -0.015279092 0.000208865 0.000277082 0.000608125 -0.000492149 -0.000627200 -0.000709210 -0.000041332 0.001251572 -0.000193564 0.000706022 -0.000562587 0.000011355 0.000326814 -0.000554156 0.000877316 0.000232232 0.000897865 0.000213867 -0.000351549 -0.001041136 -0.000567990 -0.000237243 0.000206709 -0.001161179 -0.000164838 -0.000518557 0.000274947 -0.000621562 0.000714986 -0.000315297 0.000363847 -0.000190445 0.000403110 0.000156669 -0.000923498 -0.000777093 -0.000137376 0.000145925 -0.000605496 0.015679341 0.004895867 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77617264722 -2653.77617468776 -0.000002040533 -2653.77617467439 0.000000013362 -2653.77617471789 -0.000000043497 -2653.77617472009 -0.000000002194 -2653.77617472031 -0.000000000222 -2653.77617472073 -0.000000000426 -2653.77617472112 -0.000000000391 -2653.77617472085 0.000000000276 -2653.77617472079 0.000000000062 -2653.77617472 10 2.646281581516e+03 -1.179452459499e+04 3.727782443746e+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) PT669476.100S Sat Jul 24 08:42:18 2021 -1.08099410e-01 1.08305591e+00 -2.23729979e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7761747 4.594E-9 2.193E-6 4.9895118,-1.1036454,-3.8858664,1.9432706,-1.0287845,7.5267266 C01 [X(C17H13Cl3N4S1)] 0.0815263 0.6814749 0.845069 -0.000000550 0.000000905 0.000001376 -0.000000367 0.000000269 0.000001606 -0.000000998 -0.000000531 0.000000242 0.000003360 0.000001048 -0.000002017 -0.000005521 0.000003147 -0.000006928 0.000002283 0.000001428 -0.000005429 0.000003595 -0.000002497 0.000002847 -0.000000920 -0.000004640 0.000000447 0.000000464 -0.000002592 -0.000004847 -0.000005114 -0.000001125 -0.000000470 -0.000002449 -0.000000664 0.000006975 0.000000184 0.000004018 0.000000629 -0.000000528 -0.000000383 0.000000241 0.000001032 -0.000001173 0.000001520 0.000001751 0.000002167 0.000003917 -0.000000187 -0.000000071 0.000000347 -0.000000717 -0.000000933 -0.000001133 0.000003862 -0.000002000 0.000001273 0.000001156 -0.000002611 -0.000004638 -0.000004021 0.000003708 0.000002450 -0.000000231 0.000001030 -0.000000314 -0.000000380 0.000000248 0.000003192 0.000002158 -0.000005778 0.000000381 -0.000001367 0.000002907 -0.000002999 0.000001255 0.000002990 0.000002086 -0.000000569 -0.000000952 -0.000000414 0.000001292 -0.000000745 -0.000000960 0.000000703 -0.000000000 -0.000000213 0.000001369 0.000001274 0.000000220 -0.000000366 0.000000556 0.000000140 0.000000458 0.000000327 -0.000000074 -0.000000430 0.000000293 0.000000917 0.000000370 0.000000047 0.000000179 0.000000588 0.000000544 -0.000000991 0.000001349 0.000000507 0.000000058 -0.000000753 0.000000429 0.000000063 -0.000001506 -0.000000114 0.000000335 -0.000000253 -0.000001031 -0.000000014 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-DEPAZ13 PAULAPLA Optimization imibenconazole_trans CONF86 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 CONF86 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/CONF86/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7535 1.76 1.7573 1.857 1.7857 1.3596 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 1.0923 1.09 1.5033 1.0915 1.0884 1.397 1.3993 1.3934 1.083 1.389 1.0846 1.4046 1.4021 1.3892 1.0824 1.3927 1.0823 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.762 120.7661 109.3158 129.4143 125.1412 102.6608 102.8557 110.8548 107.648 109.3241 109.9159 110.2001 108.8374 110.9252 103.5998 107.8815 112.3762 112.448 109.1574 120.0045 113.2404 126.7399 120.6342 120.5282 118.7277 120.9278 119.6456 119.4093 121.0779 119.7386 119.1554 119.5667 122.051 118.0769 119.0456 120.7085 120.2389 118.9638 120.8229 120.2018 110.3367 122.9382 126.725 119.5816 118.9038 121.5045 121.0501 118.558 120.3906 119.5248 119.2329 121.2359 118.8956 120.2129 120.8914 119.3868 120.3481 120.2649 119.0918 119.8283 121.0798 114.8167 121.622 123.5607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -63.8001 175.4143 59.7676 -32.7478 145.9252 173.6505 1.0582 -66.0658 173.6876 55.6131 104.8731 -15.3735 -133.448 -1.2766 178.8467 -173.0322 7.0911 174.2962 -4.1823 121.6385 -64.8316 -0.5358 179.7287 0.8787 -179.2504 -0.1991 179.5306 -66.9785 111.5875 51.9085 -129.5255 171.8579 -9.5761 106.0511 -70.0898 -138.5033 45.3558 -14.8567 169.0024 -175.0573 3.4218 1.1521 179.6312 175.2501 -2.8066 -0.9634 -179.0201 -0.0941 178.9438 -178.5767 0.4612 -0.2789 -179.045 177.7889 -0.9771 -6.5236 174.6406 179.6908 0.855 -173.9049 6.5161 -0.2827 -179.8617 177.8771 -1.1949 -1.1654 179.7626 -177.6956 1.379 1.0783 -179.8471 -179.7928 0.3464 -0.9493 179.1899 -0.1753 179.9979 179.396 -0.4308 -179.5802 0.4683 0.2797 -179.6718 -179.8666 0.0845 -0.0396 179.9115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00151 0.00445 0.00583 0.00675 0.01021 0.01310 0.01610 0.01648 0.01714 0.01745 0.01791 0.01883 0.02052 0.02200 0.02226 0.02268 0.02398 0.02455 0.02507 0.02548 0.02649 0.02795 0.02842 0.02907 0.02961 0.03196 0.03715 0.04347 0.04992 0.05313 0.05506 0.06109 0.06935 0.07235 0.07769 0.08659 0.08998 0.10877 0.11300 0.11311 0.11581 0.11659 0.11741 0.11869 0.12401 0.12598 0.12648 0.13331 0.14921 0.15870 0.15916 0.16034 0.16483 0.17072 0.18089 0.18269 0.18530 0.19079 0.19279 0.19353 0.20014 0.20669 0.21108 0.21698 0.23222 0.23847 0.25352 0.25442 0.25767 0.25795 0.26779 0.29320 0.30952 0.31252 0.32007 0.32974 0.33719 0.33873 0.34633 0.34797 0.35473 0.35571 0.35937 0.35969 0.36068 0.36136 0.36186 0.36457 0.36870 0.37019 0.37809 0.41084 0.41366 0.41369 0.42166 0.42890 0.45310 0.45953 0.46358 0.46539 0.46546 0.50173 0.50738 0.50910 0.52442 0.60086 0.62071 0.79788 Angle between quadratic step and forces= 68.49 degrees. 1 2 0.00006905 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.31363 3.32592 3.32086 3.50917 3.37457 2.56919 2.74876 2.55578 2.39074 2.64860 2.49723 2.49308 2.57445 2.88817 2.06409 2.05975 2.84082 2.06264 2.05672 2.63989 2.64436 2.63308 2.04648 2.62488 2.04961 2.65431 2.64963 2.62518 2.04536 2.63176 2.04517 2.03933 2.62643 2.62783 2.04563 2.62901 2.04306 2.62808 2.04506 2.03909 1.74117 2.10777 1.90792 2.25871 2.18413 1.79177 1.79517 1.93478 1.87881 1.90806 1.91839 1.92336 1.89957 1.93601 1.80816 1.88289 1.96133 1.96259 1.90516 2.09447 1.97642 2.21203 2.10546 2.10361 2.07219 2.11059 2.08821 2.08408 2.11321 2.08983 2.07965 2.08683 2.13019 2.06083 2.07774 2.10676 2.09856 2.07631 2.10876 2.09792 1.92574 2.14568 2.21177 2.08709 2.07526 2.12065 2.11272 2.06923 2.10121 2.08610 2.08101 2.11596 2.07512 2.09811 2.10995 2.08369 2.10047 2.09902 2.07854 2.09140 2.11324 2.00393 2.12270 2.15654 -1.11352 3.06156 1.04314 -0.57156 2.54688 3.03077 0.01847 -1.15307 3.03142 0.97063 1.83038 -0.26832 -2.32911 -0.02228 3.12146 -3.01998 0.12376 3.04204 -0.07299 2.12299 -1.13153 -0.00935 3.13686 0.01534 -3.12851 -0.00348 3.13340 -1.16899 1.94757 0.90597 -2.26065 2.99949 -0.16713 1.85094 -1.22330 -2.41734 0.79161 -0.25930 2.94965 -3.05533 0.05972 0.02011 3.13516 3.05869 -0.04898 -0.01681 -3.12449 -0.00164 3.12316 -3.11675 0.00805 -0.00487 -3.12492 3.10300 -0.01705 -0.11386 3.04805 3.13620 0.01492 -3.03521 0.11373 -0.00493 -3.13918 3.10454 -0.02085 -0.02034 3.13745 -3.10137 0.02407 0.01882 -3.13892 -3.13798 0.00605 -0.01657 3.12745 -0.00306 3.14156 3.13105 -0.00752 -3.13427 0.00817 0.00488 -3.13586 -3.13926 0.00148 -0.00069 3.14005 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00002 -0.00007 -0.00006 -0.00006 -0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00006 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00007 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 3.31364 3.32591 3.32087 3.50920 3.37456 2.56917 2.74875 2.55577 2.39074 2.64860 2.49723 2.49308 2.57444 2.88818 2.06409 2.05975 2.84081 2.06264 2.05672 2.63990 2.64436 2.63308 2.04648 2.62488 2.04961 2.65431 2.64962 2.62518 2.04536 2.63176 2.04517 2.03933 2.62642 2.62784 2.04563 2.62901 2.04306 2.62807 2.04506 2.03909 1.74118 2.10776 1.90793 2.25871 2.18412 1.79176 1.79518 1.93479 1.87881 1.90806 1.91838 1.92336 1.89957 1.93599 1.80816 1.88287 1.96135 1.96260 1.90516 2.09449 1.97642 2.21201 2.10546 2.10362 2.07219 2.11059 2.08821 2.08408 2.11321 2.08983 2.07965 2.08685 2.13018 2.06083 2.07774 2.10676 2.09857 2.07631 2.10876 2.09792 1.92573 2.14569 2.21177 2.08708 2.07527 2.12066 2.11272 2.06923 2.10121 2.08610 2.08101 2.11596 2.07511 2.09811 2.10996 2.08369 2.10046 2.09903 2.07854 2.09140 2.11324 2.00393 2.12270 2.15655 -1.11354 3.06154 1.04312 -0.57151 2.54689 3.03080 0.01845 -1.15314 3.03136 0.97058 1.83037 -0.26832 -2.32911 -0.02225 3.12147 -3.02000 0.12372 3.04202 -0.07297 2.12305 -1.13149 -0.00934 3.13687 0.01532 -3.12851 -0.00347 3.13340 -1.16897 1.94756 0.90600 -2.26066 2.99950 -0.16716 1.85097 -1.22326 -2.41731 0.79165 -0.25925 2.94971 -3.05530 0.05974 0.02012 3.13516 3.05867 -0.04900 -0.01682 -3.12449 -0.00165 3.12315 -3.11675 0.00805 -0.00487 -3.12492 3.10299 -0.01705 -0.11386 3.04805 3.13622 0.01494 -3.03520 0.11377 -0.00494 -3.13916 3.10453 -0.02086 -0.02034 3.13745 -3.10136 0.02408 0.01882 -3.13893 -3.13799 0.00604 -0.01658 3.12745 -0.00307 3.14155 3.13102 -0.00755 -3.13426 0.00817 0.00488 -3.13587 -3.13926 0.00148 -0.00069 3.14006 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000247 0.000069 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.023581e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7535 1.76 1.7573 1.857 1.7857 1.3596 1.4546 1.3525 1.2651 1.4016 1.3215 1.3193 1.3623 1.5284 1.0923 1.09 1.5033 1.0915 1.0884 1.397 1.3993 1.3934 1.083 1.389 1.0846 1.4046 1.4021 1.3892 1.0824 1.3927 1.0823 1.0792 1.3898 1.3906 1.0825 1.3912 1.0811 1.3907 1.0822 1.079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.762 120.7661 109.3158 129.4143 125.1412 102.6608 102.8557 110.8548 107.648 109.3241 109.9159 110.2001 108.8374 110.9252 103.5998 107.8815 112.3762 112.448 109.1574 120.0045 113.2404 126.7399 120.6342 120.5282 118.7277 120.9278 119.6456 119.4093 121.0779 119.7386 119.1554 119.5667 122.051 118.0769 119.0456 120.7085 120.2389 118.9638 120.8229 120.2018 110.3367 122.9382 126.725 119.5816 118.9038 121.5045 121.0501 118.558 120.3906 119.5248 119.2329 121.2359 118.8956 120.2129 120.8914 119.3868 120.3481 120.2649 119.0918 119.8283 121.0798 114.8167 121.622 123.5607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -63.8001 175.4143 59.7676 -32.7478 145.9252 173.6505 1.0582 -66.0658 173.6876 55.6131 104.8731 -15.3735 -133.448 -1.2766 178.8467 -173.0322 7.0911 174.2962 -4.1823 121.6385 -64.8316 -0.5358 179.7287 0.8787 -179.2504 -0.1991 179.5306 -66.9785 111.5875 51.9085 -129.5255 171.8579 -9.5761 106.0511 -70.0898 -138.5033 45.3558 -14.8567 169.0024 -175.0573 3.4218 1.1521 179.6312 175.2501 -2.8066 -0.9634 -179.0201 -0.0941 178.9438 -178.5767 0.4612 -0.2789 -179.045 177.7889 -0.9771 -6.5236 174.6406 179.6908 0.855 -173.9049 6.5161 -0.2827 -179.8617 177.8771 -1.1949 -1.1654 179.7626 -177.6956 1.379 1.0783 -179.8471 -179.7928 0.3464 -0.9493 179.1899 -0.1753 179.9979 179.396 -0.4308 -179.5802 0.4683 0.2797 -179.6718 -179.8666 0.0845 -0.0396 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7373648473 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 -0.0529698387 0.000000 9.205946 0.000000 5.421536 8.770382 0.000000 4.995184 6.832171 8.534334 0.000000 5.965498 5.865387 7.444712 3.219089 0.000000 2.981619 6.536265 5.950598 2.654982 3.427262 0.000000 6.333508 4.665583 6.972399 3.941615 1.359555 3.650026 0.000000 8.098227 5.384759 9.167212 4.498533 2.193138 5.366129 2.261307 0.000000 4.657175 6.799518 6.836746 2.771030 1.454579 2.499930 2.446915 3.609771 0.000000 5.307394 6.044358 8.607629 1.856972 4.348199 2.940667 4.547245 5.361109 4.109602 0.000000 3.859208 6.540100 6.819157 1.785744 2.456526 1.265127 3.051090 4.390057 1.528352 2.785991 0.000000 5.993219 4.545266 8.295624 2.775296 4.088690 3.272791 3.849411 4.769398 4.260476 1.503298 3.187280 0.000000 5.679984 4.019965 7.254101 3.727078 4.437339 3.134427 3.873369 5.312600 4.540077 2.520244 3.491794 1.396971 0.000000 7.249539 4.015023 9.239230 3.363988 4.130450 4.388252 3.813478 4.121562 4.719645 2.520946 4.001757 1.399337 2.406001 0.000000 2.734851 6.672656 4.553557 4.002835 3.885525 1.401580 3.848379 5.891849 2.988389 4.228081 2.367749 4.267584 3.718610 5.340417 0.000000 6.697679 2.727123 7.262191 4.849737 4.781974 4.157818 3.855406 5.284189 5.192672 3.804164 4.458545 2.427721 1.393366 2.785978 4.420830 0.000000 8.080450 2.726019 9.261068 4.573419 4.499598 5.175994 3.799349 4.079196 5.353324 3.802201 4.871610 2.427806 2.788105 1.389025 5.861465 2.424018 0.000000 7.140251 6.197876 8.756942 3.635504 1.352461 4.587745 2.212230 1.319281 2.538322 4.865147 3.473086 4.618688 5.238834 4.284816 5.201815 5.519807 4.620007 0.000000 1.753500 7.929002 4.010743 4.985071 5.118682 2.424900 5.186060 7.206618 4.024915 5.212606 3.443446 5.458678 4.867342 6.630817 1.404599 5.609468 7.204256 6.425245 0.000000 4.026748 5.808095 4.021511 4.751454 3.763455 2.452779 3.287511 5.523239 3.323031 4.872559 3.113820 4.471448 3.684714 5.330440 1.402123 3.930176 5.515334 5.094868 2.406801 0.000000 7.818561 1.760001 8.316689 5.179011 4.790191 5.057932 3.798559 4.686436 5.545808 4.286514 5.043869 2.785855 2.398090 2.396344 5.443173 1.389185 1.392670 5.216259 6.735660 4.870410 0.000000 2.713360 8.399128 2.720487 6.311466 6.012734 3.705831 5.906383 8.041199 5.035978 6.481637 4.687810 6.553887 5.766573 7.683889 2.438206 6.272479 8.083425 7.353496 1.389844 2.791349 7.429421 0.000000 4.534307 6.414027 2.730121 6.126468 4.905532 3.720572 4.324431 6.567100 4.493987 6.205227 4.449062 5.746543 4.795392 6.582643 2.431261 4.810017 6.607445 6.220175 2.780875 1.390590 5.773406 2.422225 0.000000 4.005670 7.710283 1.757326 6.781785 5.910087 4.193877 5.534290 7.749494 5.218189 6.890189 5.079594 6.659868 5.719725 7.647396 2.796240 5.914591 7.808487 7.252308 2.394951 2.401211 6.996624 1.391211 1.390723 0.000000 7.608349 4.325806 8.122107 4.588626 2.093382 4.831436 1.321476 1.362341 3.486477 5.131450 4.115291 4.278142 4.485673 3.786443 5.143598 4.242142 3.494098 2.096728 6.497897 4.536364 3.729000 7.209038 5.495308 6.765383 0.000000 4.980646 7.736417 7.621558 2.907616 2.066931 3.235487 3.319872 3.926324 1.092271 4.565322 2.160145 4.960370 5.433557 5.344182 3.833785 6.172464 6.094667 2.659110 4.666389 4.334470 6.452981 5.711130 5.445650 6.035589 4.148292 0.000000 4.352751 7.069329 5.920210 3.724325 2.086415 2.666937 2.714616 4.228714 1.089972 4.888193 2.162024 4.945710 4.945798 5.503505 2.609974 5.479925 5.993920 3.282989 3.487445 2.795079 5.960641 4.288852 3.747758 4.385631 3.892676 1.774799 0.000000 6.140759 6.577593 9.683899 2.364936 5.113484 3.975828 5.389361 5.856150 4.952302 1.091503 3.712670 2.168083 3.346826 2.770697 5.294940 4.541804 4.129082 5.404642 6.220444 5.962790 4.837501 7.513105 7.295669 7.967732 5.799822 5.254992 5.818395 0.000000 4.556346 6.552179 8.130733 2.423639 4.921249 2.651530 5.093477 6.210936 4.416992 1.088368 2.924744 2.166554 2.653298 3.429349 3.859151 4.043488 4.591489 5.632630 4.623149 4.688867 4.818509 5.889214 5.935682 6.436445 5.861315 4.903528 5.028968 1.776405 0.000000 4.853768 4.870296 6.617402 3.915221 4.854219 2.715471 4.395112 6.067585 4.645213 2.722346 3.441036 2.149635 1.082952 3.389489 3.157283 2.143869 3.870989 5.822770 4.103799 3.336697 3.378404 4.987493 4.364202 5.080319 5.223933 5.535989 4.906789 3.627858 2.407971 0.000000 7.725721 4.863647 10.103223 3.272668 4.336157 4.914296 4.293273 4.088243 4.946341 2.724495 4.313367 2.154123 3.391234 1.084609 6.009113 3.870358 2.138620 4.198843 7.275503 6.125934 3.377282 8.413269 7.431881 8.466100 4.112837 5.370639 5.863249 2.626187 3.771333 4.289274 0.000000 6.790431 2.864470 6.651274 5.697743 5.409217 4.552807 4.372628 6.023098 5.739656 4.674484 5.056650 3.410172 2.157144 3.868295 4.500328 1.082358 3.402361 6.268537 5.551738 3.818646 2.148436 5.991414 4.411040 5.480459 4.850764 6.779554 5.837916 5.467722 4.730304 2.477916 4.952601 0.000000 9.071505 2.860447 10.133774 5.278447 4.961066 6.128148 4.283619 4.036399 5.994905 4.672706 5.691558 3.410952 3.870318 2.154344 6.817203 3.401467 1.082258 4.809863 8.185204 6.409372 2.151099 9.050760 7.468291 8.719823 3.643101 6.653607 6.671921 4.855339 5.546569 4.953165 2.472076 4.291070 0.000000 7.381657 7.193079 9.459422 3.704279 2.140313 5.041076 3.239923 2.146578 2.873792 5.187264 3.819317 5.210129 5.988756 4.894039 5.770866 6.419866 5.407161 1.079165 6.889278 5.861680 6.136499 7.888736 7.007353 7.928983 3.154721 2.560519 3.693658 5.593090 5.961234 6.521267 4.604798 7.214217 5.553008 0.000000 4.876498 4.869733 4.881354 4.469011 3.122617 2.676658 2.371254 4.623278 3.097351 4.558857 3.008153 3.905078 3.184552 4.548712 2.142176 3.225414 4.589146 4.375654 3.384745 1.082500 3.966569 3.873779 2.151418 3.386886 3.543337 4.182953 2.797610 5.618197 4.603997 3.162787 5.362654 3.250798 5.424425 5.254634 0.000000 2.845584 9.435326 2.865923 7.117842 6.986824 4.570490 6.955231 9.057253 5.920201 7.297677 5.557407 7.485227 6.713637 8.665128 3.414988 7.267119 9.113704 8.312528 2.147747 3.872474 8.461355 1.081143 3.404053 2.156104 8.263847 6.488406 5.161285 8.288696 6.616246 5.865038 9.371794 6.955287 10.095630 8.783334 4.954876 0.000000 5.616475 6.075348 2.871478 6.834048 5.241193 4.598634 4.443326 6.630007 5.096870 6.866019 5.206073 6.205205 5.190139 6.879253 3.411366 4.909859 6.685143 6.475704 3.863063 2.150721 5.733608 3.400917 1.082200 2.149964 5.455579 6.079128 4.358459 7.944631 6.696321 4.909754 7.770438 4.385855 7.460546 7.348625 2.485011 4.296434 0.000000 8.326669 3.551701 8.331859 5.443329 3.133153 5.535353 2.099023 2.155370 4.469989 5.709394 4.975540 4.629515 4.664886 4.004339 5.735598 4.098107 3.327414 3.138323 7.095245 4.937364 3.369542 7.694266 5.750571 7.096962 1.079042 5.199114 4.776837 6.356322 6.429622 5.478221 4.443727 4.603642 3.323666 4.167431 3.879260 8.767231 5.530878 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156375 0.1177752 0.0996232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617472073 -2653.77617472085 -0.000000000115 -2653.77617472 2 2.646281581460e+03 -1.179452459607e+04 3.727782444880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.72% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 3.95D+02 7.36D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.04D+02 1.97D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.30D+00 7.43D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 7.67D-03 6.47D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.44D-05 5.13D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 4.36D-08 1.32D-05. 64 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 6.83D-11 5.32D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 8.89D-14 1.99D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.31D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 753 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.662 -16.460 311.283 18.434 17.796 200.644 496.397 -29.820 526.540 46.056 33.726 319.300 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111596.400S Sat Jul 24 10:39:27 2021 -1.08099478e-01 1.08305575e+00 -2.23729994e-02 3.34662101e+02 -1.64599596e+01 3.11282530e+02 1.84340252e+01 1.77956813e+01 2.00644126e+02 -1.9211 -1.1107 0.0012 0.0015 0.0021 3.4548 14.3369 21.2063 22.7162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3140 21.2005 22.7087 36.8998 43.6125 57.6273 65.6300 79.2050 91.6056 103.8976 113.2380 156.2379 172.5691 180.6484 207.2943 237.7143 267.9012 281.5245 295.8044 333.9733 340.1061 381.0355 390.4526 393.9616 399.7092 420.3204 429.2602 457.9787 469.9925 518.2089 535.7868 545.4765 584.7621 640.7160 648.4920 650.9369 661.7870 669.1605 689.0181 698.5487 727.3148 736.5080 759.2244 785.8644 820.8908 835.1645 842.5358 848.8236 852.2576 853.7752 883.0966 893.7168 906.9785 956.6416 966.1013 971.9228 981.6092 982.8144 1026.4767 1032.8869 1072.2330 1087.3322 1101.5896 1117.3328 1135.5559 1160.9857 1174.0483 1177.6085 1191.7989 1213.9967 1222.0250 1228.5515 1245.7741 1265.9313 1293.8972 1299.0227 1307.9411 1321.5783 1336.8038 1343.0181 1364.8266 1386.2734 1411.2033 1438.2966 1458.2454 1473.4346 1479.2204 1501.3063 1522.6118 1539.9964 1584.2802 1612.7137 1617.3424 1635.2224 1703.3210 3067.2365 3071.3595 3123.2934 3135.9832 3168.1839 3185.4888 3192.1742 3200.5920 3202.2372 3204.2941 3213.3219 3245.9030 3250.3447 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0.000000370 0.000000048 0.000000179 0.000000588 0.000000545 -0.000000990 0.000001350 0.000000504 0.000000062 -0.000000752 0.000000427 0.000000065 -0.000001506 -0.000000114 0.000000339 -0.000000254 -0.000001031 -0.000000014 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 24-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 CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7373648473 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 -0.0529698387 0.000000 9.205946 0.000000 5.421536 8.770382 0.000000 4.995184 6.832171 8.534334 0.000000 5.965498 5.865387 7.444712 3.219089 0.000000 2.981619 6.536265 5.950598 2.654982 3.427262 0.000000 6.333508 4.665583 6.972399 3.941615 1.359555 3.650026 0.000000 8.098227 5.384759 9.167212 4.498533 2.193138 5.366129 2.261307 0.000000 4.657175 6.799518 6.836746 2.771030 1.454579 2.499930 2.446915 3.609771 0.000000 5.307394 6.044358 8.607629 1.856972 4.348199 2.940667 4.547245 5.361109 4.109602 0.000000 3.859208 6.540100 6.819157 1.785744 2.456526 1.265127 3.051090 4.390057 1.528352 2.785991 0.000000 5.993219 4.545266 8.295624 2.775296 4.088690 3.272791 3.849411 4.769398 4.260476 1.503298 3.187280 0.000000 5.679984 4.019965 7.254101 3.727078 4.437339 3.134427 3.873369 5.312600 4.540077 2.520244 3.491794 1.396971 0.000000 7.249539 4.015023 9.239230 3.363988 4.130450 4.388252 3.813478 4.121562 4.719645 2.520946 4.001757 1.399337 2.406001 0.000000 2.734851 6.672656 4.553557 4.002835 3.885525 1.401580 3.848379 5.891849 2.988389 4.228081 2.367749 4.267584 3.718610 5.340417 0.000000 6.697679 2.727123 7.262191 4.849737 4.781974 4.157818 3.855406 5.284189 5.192672 3.804164 4.458545 2.427721 1.393366 2.785978 4.420830 0.000000 8.080450 2.726019 9.261068 4.573419 4.499598 5.175994 3.799349 4.079196 5.353324 3.802201 4.871610 2.427806 2.788105 1.389025 5.861465 2.424018 0.000000 7.140251 6.197876 8.756942 3.635504 1.352461 4.587745 2.212230 1.319281 2.538322 4.865147 3.473086 4.618688 5.238834 4.284816 5.201815 5.519807 4.620007 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4.193877 5.534290 7.749494 5.218189 6.890189 5.079594 6.659868 5.719725 7.647396 2.796240 5.914591 7.808487 7.252308 2.394951 2.401211 6.996624 1.391211 1.390723 0.000000 7.608349 4.325806 8.122107 4.588626 2.093382 4.831436 1.321476 1.362341 3.486477 5.131450 4.115291 4.278142 4.485673 3.786443 5.143598 4.242142 3.494098 2.096728 6.497897 4.536364 3.729000 7.209038 5.495308 6.765383 0.000000 4.980646 7.736417 7.621558 2.907616 2.066931 3.235487 3.319872 3.926324 1.092271 4.565322 2.160145 4.960370 5.433557 5.344182 3.833785 6.172464 6.094667 2.659110 4.666389 4.334470 6.452981 5.711130 5.445650 6.035589 4.148292 0.000000 4.352751 7.069329 5.920210 3.724325 2.086415 2.666937 2.714616 4.228714 1.089972 4.888193 2.162024 4.945710 4.945798 5.503505 2.609974 5.479925 5.993920 3.282989 3.487445 2.795079 5.960641 4.288852 3.747758 4.385631 3.892676 1.774799 0.000000 6.140759 6.577593 9.683899 2.364936 5.113484 3.975828 5.389361 5.856150 4.952302 1.091503 3.712670 2.168083 3.346826 2.770697 5.294940 4.541804 4.129082 5.404642 6.220444 5.962790 4.837501 7.513105 7.295669 7.967732 5.799822 5.254992 5.818395 0.000000 4.556346 6.552179 8.130733 2.423639 4.921249 2.651530 5.093477 6.210936 4.416992 1.088368 2.924744 2.166554 2.653298 3.429349 3.859151 4.043488 4.591489 5.632630 4.623149 4.688867 4.818509 5.889214 5.935682 6.436445 5.861315 4.903528 5.028968 1.776405 0.000000 4.853768 4.870296 6.617402 3.915221 4.854219 2.715471 4.395112 6.067585 4.645213 2.722346 3.441036 2.149635 1.082952 3.389489 3.157283 2.143869 3.870989 5.822770 4.103799 3.336697 3.378404 4.987493 4.364202 5.080319 5.223933 5.535989 4.906789 3.627858 2.407971 0.000000 7.725721 4.863647 10.103223 3.272668 4.336157 4.914296 4.293273 4.088243 4.946341 2.724495 4.313367 2.154123 3.391234 1.084609 6.009113 3.870358 2.138620 4.198843 7.275503 6.125934 3.377282 8.413269 7.431881 8.466100 4.112837 5.370639 5.863249 2.626187 3.771333 4.289274 0.000000 6.790431 2.864470 6.651274 5.697743 5.409217 4.552807 4.372628 6.023098 5.739656 4.674484 5.056650 3.410172 2.157144 3.868295 4.500328 1.082358 3.402361 6.268537 5.551738 3.818646 2.148436 5.991414 4.411040 5.480459 4.850764 6.779554 5.837916 5.467722 4.730304 2.477916 4.952601 0.000000 9.071505 2.860447 10.133774 5.278447 4.961066 6.128148 4.283619 4.036399 5.994905 4.672706 5.691558 3.410952 3.870318 2.154344 6.817203 3.401467 1.082258 4.809863 8.185204 6.409372 2.151099 9.050760 7.468291 8.719823 3.643101 6.653607 6.671921 4.855339 5.546569 4.953165 2.472076 4.291070 0.000000 7.381657 7.193079 9.459422 3.704279 2.140313 5.041076 3.239923 2.146578 2.873792 5.187264 3.819317 5.210129 5.988756 4.894039 5.770866 6.419866 5.407161 1.079165 6.889278 5.861680 6.136499 7.888736 7.007353 7.928983 3.154721 2.560519 3.693658 5.593090 5.961234 6.521267 4.604798 7.214217 5.553008 0.000000 4.876498 4.869733 4.881354 4.469011 3.122617 2.676658 2.371254 4.623278 3.097351 4.558857 3.008153 3.905078 3.184552 4.548712 2.142176 3.225414 4.589146 4.375654 3.384745 1.082500 3.966569 3.873779 2.151418 3.386886 3.543337 4.182953 2.797610 5.618197 4.603997 3.162787 5.362654 3.250798 5.424425 5.254634 0.000000 2.845584 9.435326 2.865923 7.117842 6.986824 4.570490 6.955231 9.057253 5.920201 7.297677 5.557407 7.485227 6.713637 8.665128 3.414988 7.267119 9.113704 8.312528 2.147747 3.872474 8.461355 1.081143 3.404053 2.156104 8.263847 6.488406 5.161285 8.288696 6.616246 5.865038 9.371794 6.955287 10.095630 8.783334 4.954876 0.000000 5.616475 6.075348 2.871478 6.834048 5.241193 4.598634 4.443326 6.630007 5.096870 6.866019 5.206073 6.205205 5.190139 6.879253 3.411366 4.909859 6.685143 6.475704 3.863063 2.150721 5.733608 3.400917 1.082200 2.149964 5.455579 6.079128 4.358459 7.944631 6.696321 4.909754 7.770438 4.385855 7.460546 7.348625 2.485011 4.296434 0.000000 8.326669 3.551701 8.331859 5.443329 3.133153 5.535353 2.099023 2.155370 4.469989 5.709394 4.975540 4.629515 4.664886 4.004339 5.735598 4.098107 3.327414 3.138323 7.095245 4.937364 3.369542 7.694266 5.750571 7.096962 1.079042 5.199114 4.776837 6.356322 6.429622 5.478221 4.443727 4.603642 3.323666 4.167431 3.879260 8.767231 5.530878 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156375 0.1177752 0.0996232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617472074 -2653.77617472 1 2.646281581436e+03 -1.179452459679e+04 3.727782445627e+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. PT817.700S Sat Jul 24 10:40:21 2021 GINC-DEPAZ13 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=6.127e-09 Dipole=0.0815263,0.6814747,0.8450688 Quadrupole=4.9895128,-1.1036469,-3.8858659,1.9432715,-1.0287856,7.5267284 PG=C01 [X(C17H13Cl3N4S1)] 0 1.1373689933 -1.9117157217 3.8820784379 0 -2.7418101419 0.5153336349 -4.1060903155 0 2.8286845012 -5.0311455557 -0.2169049961 0 -0.6453403659 2.4070814589 2.1152174482 0 1.4115858284 2.2760969998 -0.3575207011 0 0.1183035374 -0.1075865579 1.7380931855 0 0.9146356332 1.5671410624 -1.4057627204 0 0.914043392 3.7792126475 -1.8750682512 0 1.7199464132 1.621290889 0.9042019329 0 -2.2849306076 1.584860634 1.8253204297 0 0.4474500814 1.1028176983 1.5733802163 0 -2.4941934459 1.3050870425 0.3631851065 0 -2.3930949002 0.0035492987 -0.1341145822 0 -2.7142405349 2.3537721416 -0.5368053208 0 0.8349593082 -1.2113141344 1.255789198 0 -2.4844261883 -0.2498417663 -1.5011991707 0 -2.8115960028 2.1182748136 -1.9022556557 0 1.3851666425 3.5947986773 -0.6566523065 0 1.3039769647 -2.1808715213 2.1573873074 0 0.9902205031 -1.4558927512 -0.1160797682 0 -2.6807636577 0.8140123079 -2.3726924794 0 1.9220231639 -3.3447585114 1.7157385256 0 1.5961217913 -2.6212328089 -0.572814069 0 2.0580177462 -3.5560824247 0.3474129538 0 0.6388009075 2.5107456119 -2.2888398675 0 2.2061452839 2.3568587446 1.5488777148 0 2.4122991407 0.7989602597 0.7240364634 0 -3.0057992424 2.3042221756 2.2180635096 0 -2.316918316 0.6806297606 2.4302077599 0 -2.2169043205 -0.8185190773 0.548486913 0 -2.779489323 3.3725042191 -0.1703286389 0 -2.3886351707 -1.2576457123 -1.8841543699 0 -2.9665279014 2.9343125275 -2.5960579353 0 1.7138843558 4.3590935579 0.0306575714 0 0.6335779152 -0.712809583 -0.8178203853 0 2.2869340565 -4.0711329163 2.4285432722 0 1.7100576577 -2.7984301936 -1.6343114004 0 0.2235804159 2.2758993337 -3.256708987 Gaussian 16 24-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=checkguess=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 CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2766.7373648473 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 -0.0529698387 0.000000 9.205946 0.000000 5.421536 8.770382 0.000000 4.995184 6.832171 8.534334 0.000000 5.965498 5.865387 7.444712 3.219089 0.000000 2.981619 6.536265 5.950598 2.654982 3.427262 0.000000 6.333508 4.665583 6.972399 3.941615 1.359555 3.650026 0.000000 8.098227 5.384759 9.167212 4.498533 2.193138 5.366129 2.261307 0.000000 4.657175 6.799518 6.836746 2.771030 1.454579 2.499930 2.446915 3.609771 0.000000 5.307394 6.044358 8.607629 1.856972 4.348199 2.940667 4.547245 5.361109 4.109602 0.000000 3.859208 6.540100 6.819157 1.785744 2.456526 1.265127 3.051090 4.390057 1.528352 2.785991 0.000000 5.993219 4.545266 8.295624 2.775296 4.088690 3.272791 3.849411 4.769398 4.260476 1.503298 3.187280 0.000000 5.679984 4.019965 7.254101 3.727078 4.437339 3.134427 3.873369 5.312600 4.540077 2.520244 3.491794 1.396971 0.000000 7.249539 4.015023 9.239230 3.363988 4.130450 4.388252 3.813478 4.121562 4.719645 2.520946 4.001757 1.399337 2.406001 0.000000 2.734851 6.672656 4.553557 4.002835 3.885525 1.401580 3.848379 5.891849 2.988389 4.228081 2.367749 4.267584 3.718610 5.340417 0.000000 6.697679 2.727123 7.262191 4.849737 4.781974 4.157818 3.855406 5.284189 5.192672 3.804164 4.458545 2.427721 1.393366 2.785978 4.420830 0.000000 8.080450 2.726019 9.261068 4.573419 4.499598 5.175994 3.799349 4.079196 5.353324 3.802201 4.871610 2.427806 2.788105 1.389025 5.861465 2.424018 0.000000 7.140251 6.197876 8.756942 3.635504 1.352461 4.587745 2.212230 1.319281 2.538322 4.865147 3.473086 4.618688 5.238834 4.284816 5.201815 5.519807 4.620007 0.000000 1.753500 7.929002 4.010743 4.985071 5.118682 2.424900 5.186060 7.206618 4.024915 5.212606 3.443446 5.458678 4.867342 6.630817 1.404599 5.609468 7.204256 6.425245 0.000000 4.026748 5.808095 4.021511 4.751454 3.763455 2.452779 3.287511 5.523239 3.323031 4.872559 3.113820 4.471448 3.684714 5.330440 1.402123 3.930176 5.515334 5.094868 2.406801 0.000000 7.818561 1.760001 8.316689 5.179011 4.790191 5.057932 3.798559 4.686436 5.545808 4.286514 5.043869 2.785855 2.398090 2.396344 5.443173 1.389185 1.392670 5.216259 6.735660 4.870410 0.000000 2.713360 8.399128 2.720487 6.311466 6.012734 3.705831 5.906383 8.041199 5.035978 6.481637 4.687810 6.553887 5.766573 7.683889 2.438206 6.272479 8.083425 7.353496 1.389844 2.791349 7.429421 0.000000 4.534307 6.414027 2.730121 6.126468 4.905532 3.720572 4.324431 6.567100 4.493987 6.205227 4.449062 5.746543 4.795392 6.582643 2.431261 4.810017 6.607445 6.220175 2.780875 1.390590 5.773406 2.422225 0.000000 4.005670 7.710283 1.757326 6.781785 5.910087 4.193877 5.534290 7.749494 5.218189 6.890189 5.079594 6.659868 5.719725 7.647396 2.796240 5.914591 7.808487 7.252308 2.394951 2.401211 6.996624 1.391211 1.390723 0.000000 7.608349 4.325806 8.122107 4.588626 2.093382 4.831436 1.321476 1.362341 3.486477 5.131450 4.115291 4.278142 4.485673 3.786443 5.143598 4.242142 3.494098 2.096728 6.497897 4.536364 3.729000 7.209038 5.495308 6.765383 0.000000 4.980646 7.736417 7.621558 2.907616 2.066931 3.235487 3.319872 3.926324 1.092271 4.565322 2.160145 4.960370 5.433557 5.344182 3.833785 6.172464 6.094667 2.659110 4.666389 4.334470 6.452981 5.711130 5.445650 6.035589 4.148292 0.000000 4.352751 7.069329 5.920210 3.724325 2.086415 2.666937 2.714616 4.228714 1.089972 4.888193 2.162024 4.945710 4.945798 5.503505 2.609974 5.479925 5.993920 3.282989 3.487445 2.795079 5.960641 4.288852 3.747758 4.385631 3.892676 1.774799 0.000000 6.140759 6.577593 9.683899 2.364936 5.113484 3.975828 5.389361 5.856150 4.952302 1.091503 3.712670 2.168083 3.346826 2.770697 5.294940 4.541804 4.129082 5.404642 6.220444 5.962790 4.837501 7.513105 7.295669 7.967732 5.799822 5.254992 5.818395 0.000000 4.556346 6.552179 8.130733 2.423639 4.921249 2.651530 5.093477 6.210936 4.416992 1.088368 2.924744 2.166554 2.653298 3.429349 3.859151 4.043488 4.591489 5.632630 4.623149 4.688867 4.818509 5.889214 5.935682 6.436445 5.861315 4.903528 5.028968 1.776405 0.000000 4.853768 4.870296 6.617402 3.915221 4.854219 2.715471 4.395112 6.067585 4.645213 2.722346 3.441036 2.149635 1.082952 3.389489 3.157283 2.143869 3.870989 5.822770 4.103799 3.336697 3.378404 4.987493 4.364202 5.080319 5.223933 5.535989 4.906789 3.627858 2.407971 0.000000 7.725721 4.863647 10.103223 3.272668 4.336157 4.914296 4.293273 4.088243 4.946341 2.724495 4.313367 2.154123 3.391234 1.084609 6.009113 3.870358 2.138620 4.198843 7.275503 6.125934 3.377282 8.413269 7.431881 8.466100 4.112837 5.370639 5.863249 2.626187 3.771333 4.289274 0.000000 6.790431 2.864470 6.651274 5.697743 5.409217 4.552807 4.372628 6.023098 5.739656 4.674484 5.056650 3.410172 2.157144 3.868295 4.500328 1.082358 3.402361 6.268537 5.551738 3.818646 2.148436 5.991414 4.411040 5.480459 4.850764 6.779554 5.837916 5.467722 4.730304 2.477916 4.952601 0.000000 9.071505 2.860447 10.133774 5.278447 4.961066 6.128148 4.283619 4.036399 5.994905 4.672706 5.691558 3.410952 3.870318 2.154344 6.817203 3.401467 1.082258 4.809863 8.185204 6.409372 2.151099 9.050760 7.468291 8.719823 3.643101 6.653607 6.671921 4.855339 5.546569 4.953165 2.472076 4.291070 0.000000 7.381657 7.193079 9.459422 3.704279 2.140313 5.041076 3.239923 2.146578 2.873792 5.187264 3.819317 5.210129 5.988756 4.894039 5.770866 6.419866 5.407161 1.079165 6.889278 5.861680 6.136499 7.888736 7.007353 7.928983 3.154721 2.560519 3.693658 5.593090 5.961234 6.521267 4.604798 7.214217 5.553008 0.000000 4.876498 4.869733 4.881354 4.469011 3.122617 2.676658 2.371254 4.623278 3.097351 4.558857 3.008153 3.905078 3.184552 4.548712 2.142176 3.225414 4.589146 4.375654 3.384745 1.082500 3.966569 3.873779 2.151418 3.386886 3.543337 4.182953 2.797610 5.618197 4.603997 3.162787 5.362654 3.250798 5.424425 5.254634 0.000000 2.845584 9.435326 2.865923 7.117842 6.986824 4.570490 6.955231 9.057253 5.920201 7.297677 5.557407 7.485227 6.713637 8.665128 3.414988 7.267119 9.113704 8.312528 2.147747 3.872474 8.461355 1.081143 3.404053 2.156104 8.263847 6.488406 5.161285 8.288696 6.616246 5.865038 9.371794 6.955287 10.095630 8.783334 4.954876 0.000000 5.616475 6.075348 2.871478 6.834048 5.241193 4.598634 4.443326 6.630007 5.096870 6.866019 5.206073 6.205205 5.190139 6.879253 3.411366 4.909859 6.685143 6.475704 3.863063 2.150721 5.733608 3.400917 1.082200 2.149964 5.455579 6.079128 4.358459 7.944631 6.696321 4.909754 7.770438 4.385855 7.460546 7.348625 2.485011 4.296434 0.000000 8.326669 3.551701 8.331859 5.443329 3.133153 5.535353 2.099023 2.155370 4.469989 5.709394 4.975540 4.629515 4.664886 4.004339 5.735598 4.098107 3.327414 3.138323 7.095245 4.937364 3.369542 7.694266 5.750571 7.096962 1.079042 5.199114 4.776837 6.356322 6.429622 5.478221 4.443727 4.603642 3.323666 4.167431 3.879260 8.767231 5.530878 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156375 0.1177752 0.0996232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.40D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 676 676 676 676 676 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77617472073 -2653.77617472 1 2.646281581436e+03 -1.179452459679e+04 3.727782445627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8377 323.07 0.1012 0.000 105 106 0.67615 -2653.63514300 2 Singlet-A 4.3083 287.78 0.0684 0.000 103 106 0.15311 104 106 0.66385 105 106 0.10288 3 Singlet-A 4.5511 272.43 0.0074 0.000 102 106 0.32388 102 110 -0.11413 103 106 0.18782 104 106 -0.10782 105 107 0.48522 105 108 0.27572 4 Singlet-A 4.6304 267.76 0.0149 0.000 102 106 -0.15584 103 106 0.61030 104 106 -0.16572 104 107 0.11104 105 108 -0.15941 5 Singlet-A 4.7650 260.20 0.0311 0.000 102 106 -0.24506 103 106 -0.15581 105 107 0.46182 105 108 -0.40813 6 Singlet-A 4.9427 250.84 0.0091 0.000 101 106 -0.33048 101 107 -0.19999 102 106 -0.13981 103 107 -0.18284 103 108 0.10128 104 107 0.13726 104 108 -0.29260 104 109 0.35071 105 109 0.16097 7 Singlet-A 4.9757 249.18 0.0356 0.000 102 106 0.47697 102 110 0.13522 105 108 -0.42063 105 109 0.20025 8 Singlet-A 5.0195 247.00 0.0356 0.000 103 106 -0.10961 103 107 0.33609 103 108 -0.14036 104 107 0.53193 105 109 0.13603 9 Singlet-A 5.0732 244.39 0.0390 0.000 101 106 0.21745 102 106 -0.18727 102 110 -0.10564 105 109 0.59758 10 Singlet-A 5.1337 241.51 0.0062 0.000 101 106 0.55847 101 107 -0.14432 104 107 0.15627 104 108 -0.16813 104 109 0.22147 105 109 -0.13583 PT45429.600S Sat Jul 24 11:28:45 2021 GINC-DEPAZ13 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7761747 RMSD=5.352e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.1373689933 -1.9117157217 3.8820784379 0 -2.7418101419 0.5153336349 -4.1060903155 0 2.8286845012 -5.0311455557 -0.2169049961 0 -0.6453403659 2.4070814589 2.1152174482 0 1.4115858284 2.2760969998 -0.3575207011 0 0.1183035374 -0.1075865579 1.7380931855 0 0.9146356332 1.5671410624 -1.4057627204 0 0.914043392 3.7792126475 -1.8750682512 0 1.7199464132 1.621290889 0.9042019329 0 -2.2849306076 1.584860634 1.8253204297 0 0.4474500814 1.1028176983 1.5733802163 0 -2.4941934459 1.3050870425 0.3631851065 0 -2.3930949002 0.0035492987 -0.1341145822 0 -2.7142405349 2.3537721416 -0.5368053208 0 0.8349593082 -1.2113141344 1.255789198 0 -2.4844261883 -0.2498417663 -1.5011991707 0 -2.8115960028 2.1182748136 -1.9022556557 0 1.3851666425 3.5947986773 -0.6566523065 0 1.3039769647 -2.1808715213 2.1573873074 0 0.9902205031 -1.4558927512 -0.1160797682 0 -2.6807636577 0.8140123079 -2.3726924794 0 1.9220231639 -3.3447585114 1.7157385256 0 1.5961217913 -2.6212328089 -0.572814069 0 2.0580177462 -3.5560824247 0.3474129538 0 0.6388009075 2.5107456119 -2.2888398675 0 2.2061452839 2.3568587446 1.5488777148 0 2.4122991407 0.7989602597 0.7240364634 0 -3.0057992424 2.3042221756 2.2180635096 0 -2.316918316 0.6806297606 2.4302077599 0 -2.2169043205 -0.8185190773 0.548486913 0 -2.779489323 3.3725042191 -0.1703286389 0 -2.3886351707 -1.2576457123 -1.8841543699 0 -2.9665279014 2.9343125275 -2.5960579353 0 1.7138843558 4.3590935579 0.0306575714 0 0.6335779152 -0.712809583 -0.8178203853 0 2.2869340565 -4.0711329163 2.4285432722 0 1.7100576577 -2.7984301936 -1.6343114004 0 0.2235804159 2.2758993337 -3.256708987 Gaussian 16 24-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=checkguess=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 CONF86 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2766.7373648473 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 -0.0529698387 0.000000 9.205946 0.000000 5.421536 8.770382 0.000000 4.995184 6.832171 8.534334 0.000000 5.965498 5.865387 7.444712 3.219089 0.000000 2.981619 6.536265 5.950598 2.654982 3.427262 0.000000 6.333508 4.665583 6.972399 3.941615 1.359555 3.650026 0.000000 8.098227 5.384759 9.167212 4.498533 2.193138 5.366129 2.261307 0.000000 4.657175 6.799518 6.836746 2.771030 1.454579 2.499930 2.446915 3.609771 0.000000 5.307394 6.044358 8.607629 1.856972 4.348199 2.940667 4.547245 5.361109 4.109602 0.000000 3.859208 6.540100 6.819157 1.785744 2.456526 1.265127 3.051090 4.390057 1.528352 2.785991 0.000000 5.993219 4.545266 8.295624 2.775296 4.088690 3.272791 3.849411 4.769398 4.260476 1.503298 3.187280 0.000000 5.679984 4.019965 7.254101 3.727078 4.437339 3.134427 3.873369 5.312600 4.540077 2.520244 3.491794 1.396971 0.000000 7.249539 4.015023 9.239230 3.363988 4.130450 4.388252 3.813478 4.121562 4.719645 2.520946 4.001757 1.399337 2.406001 0.000000 2.734851 6.672656 4.553557 4.002835 3.885525 1.401580 3.848379 5.891849 2.988389 4.228081 2.367749 4.267584 3.718610 5.340417 0.000000 6.697679 2.727123 7.262191 4.849737 4.781974 4.157818 3.855406 5.284189 5.192672 3.804164 4.458545 2.427721 1.393366 2.785978 4.420830 0.000000 8.080450 2.726019 9.261068 4.573419 4.499598 5.175994 3.799349 4.079196 5.353324 3.802201 4.871610 2.427806 2.788105 1.389025 5.861465 2.424018 0.000000 7.140251 6.197876 8.756942 3.635504 1.352461 4.587745 2.212230 1.319281 2.538322 4.865147 3.473086 4.618688 5.238834 4.284816 5.201815 5.519807 4.620007 0.000000 1.753500 7.929002 4.010743 4.985071 5.118682 2.424900 5.186060 7.206618 4.024915 5.212606 3.443446 5.458678 4.867342 6.630817 1.404599 5.609468 7.204256 6.425245 0.000000 4.026748 5.808095 4.021511 4.751454 3.763455 2.452779 3.287511 5.523239 3.323031 4.872559 3.113820 4.471448 3.684714 5.330440 1.402123 3.930176 5.515334 5.094868 2.406801 0.000000 7.818561 1.760001 8.316689 5.179011 4.790191 5.057932 3.798559 4.686436 5.545808 4.286514 5.043869 2.785855 2.398090 2.396344 5.443173 1.389185 1.392670 5.216259 6.735660 4.870410 0.000000 2.713360 8.399128 2.720487 6.311466 6.012734 3.705831 5.906383 8.041199 5.035978 6.481637 4.687810 6.553887 5.766573 7.683889 2.438206 6.272479 8.083425 7.353496 1.389844 2.791349 7.429421 0.000000 4.534307 6.414027 2.730121 6.126468 4.905532 3.720572 4.324431 6.567100 4.493987 6.205227 4.449062 5.746543 4.795392 6.582643 2.431261 4.810017 6.607445 6.220175 2.780875 1.390590 5.773406 2.422225 0.000000 4.005670 7.710283 1.757326 6.781785 5.910087 4.193877 5.534290 7.749494 5.218189 6.890189 5.079594 6.659868 5.719725 7.647396 2.796240 5.914591 7.808487 7.252308 2.394951 2.401211 6.996624 1.391211 1.390723 0.000000 7.608349 4.325806 8.122107 4.588626 2.093382 4.831436 1.321476 1.362341 3.486477 5.131450 4.115291 4.278142 4.485673 3.786443 5.143598 4.242142 3.494098 2.096728 6.497897 4.536364 3.729000 7.209038 5.495308 6.765383 0.000000 4.980646 7.736417 7.621558 2.907616 2.066931 3.235487 3.319872 3.926324 1.092271 4.565322 2.160145 4.960370 5.433557 5.344182 3.833785 6.172464 6.094667 2.659110 4.666389 4.334470 6.452981 5.711130 5.445650 6.035589 4.148292 0.000000 4.352751 7.069329 5.920210 3.724325 2.086415 2.666937 2.714616 4.228714 1.089972 4.888193 2.162024 4.945710 4.945798 5.503505 2.609974 5.479925 5.993920 3.282989 3.487445 2.795079 5.960641 4.288852 3.747758 4.385631 3.892676 1.774799 0.000000 6.140759 6.577593 9.683899 2.364936 5.113484 3.975828 5.389361 5.856150 4.952302 1.091503 3.712670 2.168083 3.346826 2.770697 5.294940 4.541804 4.129082 5.404642 6.220444 5.962790 4.837501 7.513105 7.295669 7.967732 5.799822 5.254992 5.818395 0.000000 4.556346 6.552179 8.130733 2.423639 4.921249 2.651530 5.093477 6.210936 4.416992 1.088368 2.924744 2.166554 2.653298 3.429349 3.859151 4.043488 4.591489 5.632630 4.623149 4.688867 4.818509 5.889214 5.935682 6.436445 5.861315 4.903528 5.028968 1.776405 0.000000 4.853768 4.870296 6.617402 3.915221 4.854219 2.715471 4.395112 6.067585 4.645213 2.722346 3.441036 2.149635 1.082952 3.389489 3.157283 2.143869 3.870989 5.822770 4.103799 3.336697 3.378404 4.987493 4.364202 5.080319 5.223933 5.535989 4.906789 3.627858 2.407971 0.000000 7.725721 4.863647 10.103223 3.272668 4.336157 4.914296 4.293273 4.088243 4.946341 2.724495 4.313367 2.154123 3.391234 1.084609 6.009113 3.870358 2.138620 4.198843 7.275503 6.125934 3.377282 8.413269 7.431881 8.466100 4.112837 5.370639 5.863249 2.626187 3.771333 4.289274 0.000000 6.790431 2.864470 6.651274 5.697743 5.409217 4.552807 4.372628 6.023098 5.739656 4.674484 5.056650 3.410172 2.157144 3.868295 4.500328 1.082358 3.402361 6.268537 5.551738 3.818646 2.148436 5.991414 4.411040 5.480459 4.850764 6.779554 5.837916 5.467722 4.730304 2.477916 4.952601 0.000000 9.071505 2.860447 10.133774 5.278447 4.961066 6.128148 4.283619 4.036399 5.994905 4.672706 5.691558 3.410952 3.870318 2.154344 6.817203 3.401467 1.082258 4.809863 8.185204 6.409372 2.151099 9.050760 7.468291 8.719823 3.643101 6.653607 6.671921 4.855339 5.546569 4.953165 2.472076 4.291070 0.000000 7.381657 7.193079 9.459422 3.704279 2.140313 5.041076 3.239923 2.146578 2.873792 5.187264 3.819317 5.210129 5.988756 4.894039 5.770866 6.419866 5.407161 1.079165 6.889278 5.861680 6.136499 7.888736 7.007353 7.928983 3.154721 2.560519 3.693658 5.593090 5.961234 6.521267 4.604798 7.214217 5.553008 0.000000 4.876498 4.869733 4.881354 4.469011 3.122617 2.676658 2.371254 4.623278 3.097351 4.558857 3.008153 3.905078 3.184552 4.548712 2.142176 3.225414 4.589146 4.375654 3.384745 1.082500 3.966569 3.873779 2.151418 3.386886 3.543337 4.182953 2.797610 5.618197 4.603997 3.162787 5.362654 3.250798 5.424425 5.254634 0.000000 2.845584 9.435326 2.865923 7.117842 6.986824 4.570490 6.955231 9.057253 5.920201 7.297677 5.557407 7.485227 6.713637 8.665128 3.414988 7.267119 9.113704 8.312528 2.147747 3.872474 8.461355 1.081143 3.404053 2.156104 8.263847 6.488406 5.161285 8.288696 6.616246 5.865038 9.371794 6.955287 10.095630 8.783334 4.954876 0.000000 5.616475 6.075348 2.871478 6.834048 5.241193 4.598634 4.443326 6.630007 5.096870 6.866019 5.206073 6.205205 5.190139 6.879253 3.411366 4.909859 6.685143 6.475704 3.863063 2.150721 5.733608 3.400917 1.082200 2.149964 5.455579 6.079128 4.358459 7.944631 6.696321 4.909754 7.770438 4.385855 7.460546 7.348625 2.485011 4.296434 0.000000 8.326669 3.551701 8.331859 5.443329 3.133153 5.535353 2.099023 2.155370 4.469989 5.709394 4.975540 4.629515 4.664886 4.004339 5.735598 4.098107 3.327414 3.138323 7.095245 4.937364 3.369542 7.694266 5.750571 7.096962 1.079042 5.199114 4.776837 6.356322 6.429622 5.478221 4.443727 4.603642 3.323666 4.167431 3.879260 8.767231 5.530878 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2156375 0.1177752 0.0996232 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1124 RedAO= T EigKep= 1.04D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.21D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1259 1256 1259 1259 1259 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77993108366 -2653.85948663006 -0.079555546403 -2653.85911988203 0.000366748029 -2653.86009600242 -0.000976120391 -2653.86012647489 -0.000030472471 -2653.86013520176 -0.000008726872 -2653.86013709765 -0.000001895882 -2653.86013715841 -0.000000060764 -2653.86013718339 -0.000000024977 -2653.86013718418 -0.000000000797 -2653.86013718455 -0.000000000369 -2653.86013718466 -0.000000000106 -2653.86013718428 0.000000000383 -2653.86013718 13 2.645915534968e+03 -1.179473204926e+04 3.728271982098e+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. PT52885S Sat Jul 24 12:24:14 2021 GINC-DEPAZ13 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8601372 RMSD=3.353e-09 Dipole=0.0517215,0.6985402,0.8335962 Quadrupole=5.0534255,-1.209227,-3.8441985,2.0789443,-1.0640781,7.4126691 PG=C01 [X(C17H13Cl3N4S1)] 0 1.1373689933 -1.9117157217 3.8820784379 0 -2.7418101419 0.5153336349 -4.1060903155 0 2.8286845012 -5.0311455557 -0.2169049961 0 -0.6453403659 2.4070814589 2.1152174482 0 1.4115858284 2.2760969998 -0.3575207011 0 0.1183035374 -0.1075865579 1.7380931855 0 0.9146356332 1.5671410624 -1.4057627204 0 0.914043392 3.7792126475 -1.8750682512 0 1.7199464132 1.621290889 0.9042019329 0 -2.2849306076 1.584860634 1.8253204297 0 0.4474500814 1.1028176983 1.5733802163 0 -2.4941934459 1.3050870425 0.3631851065 0 -2.3930949002 0.0035492987 -0.1341145822 0 -2.7142405349 2.3537721416 -0.5368053208 0 0.8349593082 -1.2113141344 1.255789198 0 -2.4844261883 -0.2498417663 -1.5011991707 0 -2.8115960028 2.1182748136 -1.9022556557 0 1.3851666425 3.5947986773 -0.6566523065 0 1.3039769647 -2.1808715213 2.1573873074 0 0.9902205031 -1.4558927512 -0.1160797682 0 -2.6807636577 0.8140123079 -2.3726924794 0 1.9220231639 -3.3447585114 1.7157385256 0 1.5961217913 -2.6212328089 -0.572814069 0 2.0580177462 -3.5560824247 0.3474129538 0 0.6388009075 2.5107456119 -2.2888398675 0 2.2061452839 2.3568587446 1.5488777148 0 2.4122991407 0.7989602597 0.7240364634 0 -3.0057992424 2.3042221756 2.2180635096 0 -2.316918316 0.6806297606 2.4302077599 0 -2.2169043205 -0.8185190773 0.548486913 0 -2.779489323 3.3725042191 -0.1703286389 0 -2.3886351707 -1.2576457123 -1.8841543699 0 -2.9665279014 2.9343125275 -2.5960579353 0 1.7138843558 4.3590935579 0.0306575714 0 0.6335779152 -0.712809583 -0.8178203853 0 2.2869340565 -4.0711329163 2.4285432722 0 1.7100576577 -2.7984301936 -1.6343114004 0 0.2235804159 2.2758993337 -3.256708987