Gaussian 16 GINC-CIBELES06 PAULAPLA Optimization imibenconazole_cis CONF5 gas EM64L-G16RevC.01 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564589/Gau-3459.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564589/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF5/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF5 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 1.731 1.7279 1.7251 1.8166 1.7477 1.3352 1.4335 1.3426 1.258 1.3878 1.31 1.3055 1.3506 1.519 1.0913 1.0912 1.5006 1.0893 1.0919 1.3907 1.3892 1.3841 1.0833 1.3862 1.0818 1.394 1.3947 1.3864 1.081 1.3847 1.0812 1.0794 1.3856 1.3809 1.0817 1.383 1.0808 1.3866 1.0807 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 38 100.8394 120.3238 109.8308 129.8104 125.0134 102.5139 102.7014 112.1663 108.7094 109.223 108.7704 110.2481 107.6035 113.2545 108.5425 104.0945 111.64 111.1907 107.7123 120.4674 112.1731 127.3557 120.7358 120.6833 118.5782 121.1093 119.8793 119.005 121.0525 119.7552 119.1881 122.8672 119.1567 117.7964 119.2782 120.4726 120.249 119.3074 120.362 120.3297 110.0353 123.2233 126.7406 119.6657 118.7092 121.6224 121.2979 118.3026 120.3942 119.6304 119.6962 120.6732 119.1226 120.1368 120.739 119.5598 120.1569 120.2834 119.4357 119.9858 120.5779 114.9168 121.8085 123.2737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 70.1781 -54.3977 -168.9217 3.2674 -177.3929 178.2915 0.2392 -62.4517 177.2292 60.0843 115.1629 -5.1562 -122.3011 -0.4376 179.2569 -178.2488 1.4456 -179.7212 1.0481 -77.3814 107.6021 0.028 179.6732 0.4177 -179.2633 -0.2818 -179.9211 138.0199 -42.6962 -101.6964 77.5875 16.0669 -164.6492 60.9547 -119.652 -176.1668 3.2265 -55.8452 123.5481 179.2505 -1.677 -0.1553 178.9172 -179.0165 1.7318 0.3896 -178.8621 -0.0573 179.7905 -179.1377 0.7101 -0.4068 179.9443 178.8491 -0.7998 4.7764 -175.8254 179.8568 -0.745 176.999 -3.8439 1.7302 -179.1127 179.8721 0.0423 0.0239 -179.8058 -179.6434 0.1862 0.0057 179.8353 178.923 -0.6228 -0.4808 179.9734 -1.4744 178.5334 179.386 -0.6061 -179.5351 0.7681 0.0079 -179.6888 -179.5035 0.1916 0.4887 -179.8162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2780.1039072113 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= 1.26D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.32D-07 NBFU= 657 Berny optimization. local minimum Step number 20 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00385 0.00690 0.00714 0.01530 0.01636 0.01745 0.01918 0.02163 0.02204 0.02235 0.02249 0.02257 0.02260 0.02268 0.02276 0.02281 0.02281 0.02287 0.02293 0.02297 0.02306 0.02309 0.02340 0.02387 0.02602 0.02624 0.03734 0.04684 0.05451 0.06385 0.06683 0.06845 0.07213 0.07491 0.10050 0.11791 0.13493 0.14251 0.15728 0.15961 0.15993 0.15999 0.16000 0.16003 0.16004 0.16005 0.16018 0.18494 0.21035 0.22022 0.22415 0.22776 0.23030 0.23671 0.23772 0.23832 0.24515 0.24634 0.24698 0.24951 0.24993 0.25004 0.25231 0.26249 0.27790 0.28510 0.30374 0.30633 0.32285 0.32553 0.32848 0.33181 0.34606 0.34697 0.34880 0.34999 0.35602 0.35792 0.35839 0.35854 0.35877 0.35924 0.35942 0.36071 0.36262 0.40096 0.43280 0.43324 0.43486 0.44223 0.46126 0.47049 0.47312 0.47732 0.47954 0.48044 0.48117 0.48382 0.48713 0.49154 0.51286 0.53911 0.56133 0.57818 0.63353 0.65817 0.80717 -5.40426498e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32890 3.32479 3.31719 3.49148 3.34284 2.56545 2.73874 2.55845 2.39326 2.64644 2.49848 2.49009 2.57663 2.89368 2.06367 2.06261 2.84677 2.05845 2.06361 2.64251 2.63984 2.62825 2.05014 2.63208 2.04572 2.64995 2.65019 2.63118 2.04530 2.62784 2.04568 2.03896 2.62993 2.62105 2.04610 2.62477 2.04331 2.63150 2.04442 2.03917 1.76427 2.10516 1.91338 2.26417 2.17400 1.78709 1.79489 1.96432 1.88606 1.90117 1.89285 1.92377 1.89410 1.98410 1.87353 1.80403 1.94998 1.94612 1.89839 2.10721 1.95954 2.21632 2.10615 2.10589 2.07115 2.11396 2.08983 2.07932 2.11160 2.08608 2.08536 2.14823 2.07748 2.05417 2.07715 2.10967 2.09637 2.07912 2.10725 2.09680 1.92288 2.14549 2.21469 2.09371 2.06511 2.12427 2.11877 2.05982 2.10421 2.08446 2.08535 2.11337 2.07492 2.09892 2.10931 2.08260 2.10410 2.09647 2.08080 2.09130 2.11109 2.00653 2.12430 2.15235 1.27500 -0.89070 -2.89568 0.04935 -3.10749 3.11457 0.00310 -1.08607 3.10747 1.05290 2.01863 -0.07102 -2.12559 -0.00519 3.12043 -3.11307 0.01255 3.13642 0.01248 -1.35331 1.87767 -0.00013 3.13790 0.00471 -3.12012 -0.00288 -3.14084 2.36487 -0.79313 -1.83260 1.29259 0.23868 -2.91932 1.18388 -1.95852 -2.97558 0.16521 -0.84703 2.29376 -3.14041 -0.01281 0.00197 3.12956 -3.13877 0.02082 0.00204 -3.12155 -0.00113 3.13851 -3.12881 0.01083 -0.00678 3.14112 3.11682 -0.01846 0.08268 -3.07348 3.13600 -0.02015 3.09338 -0.07771 0.03636 -3.13472 3.13721 -0.00376 -0.00245 3.13977 -3.13330 0.00766 0.00202 -3.14020 3.12269 -0.01036 -0.00457 -3.13763 -0.02753 3.10786 -3.13888 -0.00349 -3.12732 0.01426 0.00568 -3.13593 -3.14012 0.00148 0.00765 -3.13393 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 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0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00003 -0.00009 -0.00009 0.00021 0.00022 -0.00007 -0.00031 0.00009 0.00019 0.00017 0.00038 0.00048 0.00046 0.00032 0.00005 0.00005 -0.00021 0.00010 0.00008 -0.00009 -0.00007 0.00021 0.00008 -0.00017 0.00010 -0.00003 0.00010 -0.00012 -0.00010 -0.00019 -0.00017 -0.00016 -0.00014 -0.00002 -0.00002 0.00003 0.00003 0.00004 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00009 -0.00000 -0.00011 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00008 0.00007 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00004 0.00004 -0.00001 0.00004 -0.00001 3.32892 3.32483 3.31723 3.49150 3.34284 2.56544 2.73876 2.55843 2.39322 2.64642 2.49848 2.49009 2.57661 2.89368 2.06367 2.06261 2.84677 2.05845 2.06361 2.64250 2.63985 2.62825 2.05015 2.63208 2.04571 2.64993 2.65019 2.63116 2.04529 2.62784 2.04568 2.03896 2.62992 2.62105 2.04610 2.62477 2.04330 2.63149 2.04442 2.03917 1.76428 2.10519 1.91337 2.26415 2.17395 1.78709 1.79488 1.96431 1.88605 1.90118 1.89279 1.92384 1.89412 1.98406 1.87356 1.80401 1.95002 1.94610 1.89839 2.10721 1.95959 2.21627 2.10612 2.10592 2.07115 2.11396 2.08982 2.07931 2.11159 2.08608 2.08537 2.14824 2.07747 2.05417 2.07713 2.10967 2.09637 2.07911 2.10726 2.09680 1.92289 2.14548 2.21469 2.09371 2.06510 2.12429 2.11877 2.05982 2.10421 2.08444 2.08534 2.11340 2.07490 2.09893 2.10933 2.08259 2.10411 2.09647 2.08079 2.09128 2.11112 2.00653 2.12429 2.15235 1.27496 -0.89079 -2.89577 0.04955 -3.10727 3.11450 0.00280 -1.08597 3.10766 1.05306 2.01901 -0.07054 -2.12514 -0.00487 3.12049 -3.11302 0.01234 3.13652 0.01256 -1.35340 1.87760 0.00008 3.13798 0.00454 -3.12002 -0.00290 -3.14073 2.36475 -0.79323 -1.83279 1.29242 0.23852 -2.91946 1.18386 -1.95854 -2.97556 0.16523 -0.84699 2.29380 -3.14042 -0.01283 0.00196 3.12955 -3.13875 0.02081 0.00206 -3.12157 -0.00114 3.13849 -3.12881 0.01083 -0.00680 3.14110 3.11684 -0.01845 0.08258 -3.07348 3.13589 -0.02017 3.09341 -0.07772 0.03640 -3.13472 3.13720 -0.00375 -0.00245 3.13979 -3.13328 0.00767 0.00204 -3.14019 3.12277 -0.01030 -0.00459 -3.13765 -0.02755 3.10783 -3.13887 -0.00348 -3.12734 0.01429 0.00568 -3.13589 -3.14009 0.00148 0.00769 -3.13394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.001311 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.542313e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7616 1.7594 1.7554 1.8476 1.769 1.3576 1.4493 1.3539 1.2665 1.4004 1.3221 1.3177 1.3635 1.5313 1.092 1.0915 1.5064 1.0893 1.092 1.3984 1.3969 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3924 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0854 120.6168 109.6283 129.7275 124.561 102.3927 102.8397 112.5474 108.0635 108.929 108.4522 110.2241 108.5238 113.6805 107.3451 103.3631 111.7256 111.5046 108.7699 120.7345 112.2734 126.9855 120.6733 120.6589 118.6679 121.1208 119.7384 119.136 120.9858 119.5237 119.4825 123.0844 119.0307 117.6954 119.012 120.8749 120.1129 119.1248 120.7367 120.1375 110.1728 122.9276 126.8924 119.9607 118.3222 121.712 121.3966 118.0193 120.5623 119.4308 119.4818 121.0874 118.8844 120.259 120.8548 119.3242 120.556 120.1188 119.2209 119.8224 120.9567 114.9656 121.7133 123.3207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 73.0519 -51.0334 -165.9104 2.8273 -178.0461 178.4517 0.1777 -62.2271 178.0446 60.3265 115.6589 -4.0694 -121.7876 -0.2971 178.7877 -178.3657 0.7192 179.7035 0.7153 -77.5391 107.5825 -0.0073 179.7884 0.2698 -178.7697 -0.1648 -179.9567 135.497 -45.4427 -105.0003 74.06 13.6752 -167.2645 67.8312 -112.2147 -170.4884 9.4657 -48.5314 131.4228 -179.9323 -0.7341 0.1126 179.3108 -179.8381 1.1931 0.1169 -178.8519 -0.0645 179.8235 -179.2675 0.6205 -0.3886 179.9729 178.5806 -1.0579 4.7369 -176.0973 179.6796 -1.1546 177.2377 -4.4522 2.0834 -179.6065 179.7486 -0.2154 -0.1403 179.8957 -179.525 0.439 0.1157 -179.9202 178.9171 -0.5937 -0.2619 -179.7727 -1.5771 178.0674 -179.8446 -0.2001 -179.1823 0.8168 0.3255 -179.6754 -179.9159 0.085 0.4381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526882587 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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4.764541 7.400008 8.023801 7.094702 6.721528 7.111247 6.753664 4.166224 3.838277 6.667140 4.341894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175944 0.1098436 0.0948545 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= 676 675 675 675 676 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2731.6835210461 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 -0.0499708729 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.0011226159 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 -0.0544920666 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2793.4291261035 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 -0.0537310062 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2769.7757436006 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 -0.0513464172 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2762.4691375070 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 -0.0524165677 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.4063326495 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 -0.0507230035 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.9833278882 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 -0.0518215089 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2735.4885150845 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 -0.0512753136 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2739.9759433800 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 -0.0514678912 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2744.2041453931 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 -0.0517729034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.7394069941 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 -0.0517939730 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.5079040607 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 -0.0516008919 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.1934662214 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 -0.0517095803 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2741.4369042643 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 -0.0515985579 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0998418569 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 -0.0517140239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.9064622128 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 -0.0515763990 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0748410765 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 -0.0517150303 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2740.8980439322 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 -0.0515771728 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0413301192 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 -0.0517109355 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= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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= 675 673 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.13383608891 -2653.27190673783 -0.138070648924 -2653.66418764358 -0.392280905751 -2653.72666862887 -0.062480985288 -2653.77013372084 -0.043465091970 -2653.77168952528 -0.001555804440 -2653.77213278654 -0.000443261257 -2653.77216513938 -0.000032352842 -2653.77216846427 -0.000003324893 -2653.77216899740 -0.000000533131 -2653.77216906025 -0.000000062847 -2653.77216906355 -0.000000003301 -2653.77216906409 -0.000000000543 -2653.77216906435 -0.000000000263 -2653.77216906436 -0.000000000005 -2653.77216906413 0.000000000231 -2653.77216906 16 2.647036399998e+03 -1.182185723658e+04 3.740997448568e+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. 3.76314463e-01 -1.36053760e+00 -4.42025571e-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 -0.002558839 -0.011296519 -0.008841667 0.004911779 0.011204627 0.007953160 -0.010269858 0.010050987 0.000067866 0.002038654 -0.012373371 0.002215773 -0.001853922 -0.008143616 -0.008086016 0.005386544 0.005549521 -0.004055923 0.016949579 -0.000834383 0.008024122 -0.011085113 0.009056213 0.005097833 -0.000413600 -0.008187413 -0.003278822 0.004546710 0.001081914 -0.006047647 -0.001308091 -0.004857828 0.001680116 0.000721705 -0.000983377 -0.002075127 0.001471268 -0.004376978 0.002095918 -0.002252104 0.001640596 -0.004433858 0.000120516 0.001891529 0.000964558 0.002523541 -0.002174562 0.004430667 -0.001471321 0.004389609 -0.002983767 -0.012047627 -0.005698146 -0.010881285 -0.000735875 0.005033494 0.001796348 0.004136389 0.002653932 0.002771323 -0.002331637 -0.004783099 -0.003211919 -0.004232054 -0.000667164 -0.003324556 0.001992086 0.003833765 0.003581083 0.004599038 -0.004288308 -0.000013436 0.001401305 0.011086331 0.014567467 -0.000810656 0.000793270 -0.000763079 0.000586554 -0.000138620 0.000831544 -0.001036997 0.000464025 0.000176054 0.000521139 -0.000938137 0.000475772 0.000119743 -0.001022119 0.000117329 -0.000844395 -0.000222174 -0.000720417 0.000649988 0.000325661 0.000992970 0.000037652 0.001204463 0.000147838 0.000642526 -0.000120174 -0.000313776 0.000558145 -0.000447620 0.000432660 -0.000477932 -0.000079179 -0.000288658 -0.000445549 0.000992297 0.000515566 0.000260706 0.000380553 0.000383990 0.016949579 0.004889142 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77405844990 -2653.77635698133 -0.002298531424 -2653.77635202247 0.000004958851 -2653.77638096003 -0.000028937558 -2653.77638365044 -0.000002690408 -2653.77638407130 -0.000000420860 -2653.77638412031 -0.000000049005 -2653.77638412336 -0.000000003055 -2653.77638412391 -0.000000000554 -2653.77638412400 -0.000000000083 -2653.77638412402 -0.000000000024 -2653.77638412393 0.000000000087 -2653.77638412394 -0.000000000003 -2653.77638412 13 2.646275719778e+03 -1.174502396854e+04 3.702982245452e+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) PT128932.300S Wed Jul 21 13:36:30 2021 3.50779993e-01 -1.34700555e+00 -4.49343984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7763841 2.168E-9 1.232E-5 -4.2888334,5.940775,-1.6519415,-0.1737309,1.013411,0.6061002 C01 [X(C17H13Cl3N4S1)] 0.4509848 -1.2277249 -0.6547403 -0.000001472 -0.000006653 -0.000011910 0.000006032 0.000013072 0.000009939 -0.000009947 0.000008636 -0.000001552 -0.000002343 -0.000000659 0.000006896 -0.000005086 0.000033121 -0.000026993 -0.000001967 -0.000028005 0.000012818 -0.000023273 -0.000014028 0.000025250 0.000009173 0.000007370 -0.000000572 0.000008325 0.000001163 0.000007164 0.000009749 0.000012055 -0.000011707 -0.000013091 0.000025002 -0.000010267 -0.000004400 -0.000012162 0.000004767 -0.000005064 0.000003313 -0.000009056 -0.000004764 0.000015521 -0.000002886 -0.000005101 -0.000023132 -0.000008908 0.000009011 0.000015288 0.000010849 0.000002999 0.000011313 0.000004538 0.000013792 -0.000037777 0.000029473 0.000008464 0.000022830 0.000030287 0.000005968 -0.000006339 -0.000005864 -0.000010917 -0.000034183 -0.000021023 -0.000014771 -0.000009413 -0.000016345 -0.000015481 0.000012195 -0.000003518 0.000030658 -0.000014832 0.000014638 0.000006423 0.000007172 -0.000021931 0.000003740 0.000004227 -0.000005503 -0.000007096 0.000003562 0.000001344 0.000003257 -0.000006205 -0.000000132 0.000002137 0.000000769 -0.000001990 -0.000000673 -0.000001174 0.000000289 0.000005455 -0.000002556 0.000003236 -0.000002335 0.000000022 -0.000002168 0.000000173 -0.000002871 -0.000001345 -0.000000472 0.000002432 -0.000002405 0.000000065 0.000001985 -0.000000698 0.000003636 -0.000000221 0.000002962 -0.000001293 -0.000001906 0.000000354 0.000000487 0.000001071 0.000001970 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-CIBELES06 PAULAPLA Optimization imibenconazole_cis CONF5 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF5 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF5/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 1.7616 1.7594 1.7554 1.8476 1.769 1.3576 1.4493 1.3539 1.2665 1.4004 1.3221 1.3177 1.3635 1.5313 1.092 1.0915 1.5064 1.0893 1.092 1.3984 1.3969 1.3908 1.0849 1.3928 1.0825 1.4023 1.4024 1.3924 1.0823 1.3906 1.0825 1.079 1.3917 1.387 1.0828 1.389 1.0813 1.3925 1.0819 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 101.0854 120.6168 109.6283 129.7275 124.561 102.3927 102.8397 112.5474 108.0635 108.929 108.4522 110.2241 108.5238 113.6805 107.3451 103.3631 111.7256 111.5046 108.7699 120.7345 112.2734 126.9855 120.6733 120.6589 118.6679 121.1208 119.7384 119.136 120.9858 119.5237 119.4825 123.0844 119.0307 117.6954 119.012 120.8749 120.1129 119.1248 120.7367 120.1375 110.1728 122.9276 126.8924 119.9607 118.3222 121.712 121.3966 118.0193 120.5623 119.4308 119.4818 121.0874 118.8844 120.259 120.8548 119.3242 120.556 120.1188 119.2209 119.8224 120.9567 114.9656 121.7133 123.3207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 73.0519 -51.0334 -165.9104 2.8273 -178.0461 178.4517 0.1777 -62.2271 178.0446 60.3265 115.6589 -4.0694 -121.7876 -0.2971 178.7877 -178.3657 0.7192 179.7035 0.7153 -77.5391 107.5825 -0.0073 179.7884 0.2698 -178.7697 -0.1648 -179.9567 135.497 -45.4427 -105.0003 74.06 13.6752 -167.2645 67.8312 -112.2147 -170.4884 9.4657 -48.5314 131.4228 -179.9323 -0.7341 0.1126 179.3108 -179.8381 1.1931 0.1169 -178.8519 -0.0645 179.8235 -179.2675 0.6205 -0.3886 179.9729 178.5806 -1.0579 4.7369 -176.0973 179.6796 -1.1546 177.2377 -4.4522 2.0834 -179.6065 179.7486 -0.2154 -0.1403 179.8957 -179.525 0.439 0.1157 -179.9202 178.9171 -0.5937 -0.2619 -179.7727 -1.5771 178.0674 -179.8446 -0.2001 -179.1823 0.8168 0.3255 -179.6754 -179.9159 0.085 0.4381 -179.561 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00153 0.00270 0.00596 0.00745 0.00909 0.01253 0.01501 0.01711 0.01719 0.01740 0.01748 0.01873 0.02027 0.02193 0.02242 0.02307 0.02411 0.02465 0.02550 0.02595 0.02622 0.02686 0.02843 0.02900 0.02946 0.03073 0.03698 0.03908 0.04843 0.05079 0.05460 0.05819 0.06987 0.07205 0.07295 0.09017 0.09054 0.10852 0.11224 0.11299 0.11538 0.11574 0.11611 0.11877 0.12153 0.12491 0.12732 0.12932 0.14153 0.15523 0.15939 0.16152 0.16447 0.16860 0.17785 0.18156 0.18443 0.19119 0.19268 0.19368 0.19520 0.20146 0.20657 0.21290 0.23166 0.23457 0.24661 0.25220 0.25447 0.25650 0.25763 0.27207 0.29266 0.31479 0.32652 0.33081 0.33598 0.33664 0.34442 0.34563 0.35408 0.35817 0.35932 0.36059 0.36163 0.36218 0.36417 0.36665 0.37046 0.37334 0.37499 0.41201 0.41275 0.41987 0.42054 0.44449 0.45756 0.46295 0.46300 0.46424 0.47345 0.50387 0.50749 0.50948 0.51811 0.58523 0.60392 0.82524 Angle between quadratic step and forces= 77.04 degrees. 1 2 0.00141513 0.00000063 0.00000031 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 3.32890 3.32479 3.31719 3.49148 3.34284 2.56545 2.73874 2.55845 2.39326 2.64644 2.49848 2.49009 2.57663 2.89368 2.06367 2.06261 2.84677 2.05845 2.06361 2.64251 2.63984 2.62825 2.05014 2.63208 2.04572 2.64995 2.65019 2.63118 2.04530 2.62784 2.04568 2.03896 2.62993 2.62105 2.04610 2.62477 2.04331 2.63150 2.04442 2.03917 1.76427 2.10516 1.91338 2.26417 2.17400 1.78709 1.79489 1.96432 1.88606 1.90117 1.89285 1.92377 1.89410 1.98410 1.87353 1.80403 1.94998 1.94612 1.89839 2.10721 1.95954 2.21632 2.10615 2.10589 2.07115 2.11396 2.08983 2.07932 2.11160 2.08608 2.08536 2.14823 2.07748 2.05417 2.07715 2.10967 2.09637 2.07912 2.10725 2.09680 1.92288 2.14549 2.21469 2.09371 2.06511 2.12427 2.11877 2.05982 2.10421 2.08446 2.08535 2.11337 2.07492 2.09892 2.10931 2.08260 2.10410 2.09647 2.08080 2.09130 2.11109 2.00653 2.12430 2.15235 1.27500 -0.89070 -2.89568 0.04935 -3.10749 3.11457 0.00310 -1.08607 3.10747 1.05290 2.01863 -0.07102 -2.12559 -0.00519 3.12043 -3.11307 0.01255 3.13642 0.01248 -1.35331 1.87767 -0.00013 3.13790 0.00471 -3.12012 -0.00288 -3.14084 2.36487 -0.79313 -1.83260 1.29259 0.23868 -2.91932 1.18388 -1.95852 -2.97558 0.16521 -0.84703 2.29376 -3.14041 -0.01281 0.00197 3.12956 -3.13877 0.02082 0.00204 -3.12155 -0.00113 3.13851 -3.12881 0.01083 -0.00678 3.14112 3.11682 -0.01846 0.08268 -3.07348 3.13600 -0.02015 3.09338 -0.07771 0.03636 -3.13472 3.13721 -0.00376 -0.00245 3.13977 -3.13330 0.00766 0.00202 -3.14020 3.12269 -0.01036 -0.00457 -3.13763 -0.02753 3.10786 -3.13888 -0.00349 -3.12732 0.01426 0.00568 -3.13593 -3.14012 0.00148 0.00765 -3.13393 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 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-1.95900 -2.97604 0.16476 -0.84745 2.29336 -3.14038 -0.01286 0.00199 3.12951 -3.13879 0.02078 0.00203 -3.12159 -0.00114 3.13845 -3.12875 0.01084 -0.00679 3.14112 3.11683 -0.01844 0.08234 -3.07364 3.13575 -0.02024 3.09356 -0.07756 0.03647 -3.13465 3.13716 -0.00377 -0.00245 3.13981 -3.13324 0.00768 0.00207 -3.14019 3.12286 -0.01023 -0.00457 -3.13766 -0.02756 3.10779 -3.13888 -0.00353 -3.12732 0.01432 0.00572 -3.13582 -3.14010 0.00143 0.00770 -3.13395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.006940 0.001415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.820071e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2742.0413301192 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 -0.0517109355 0.000000 9.507784 0.000000 5.419190 9.657608 0.000000 4.678710 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AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175944 0.1098436 0.0948545 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= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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= 675 673 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638412424 -2653.77638412 1 2.646275719827e+03 -1.174502396943e+04 3.702982246295e+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= 770000000 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 75.64% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 3.94D+02 5.06D+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= 1.09D+02 1.81D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.19D+00 8.29D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 8.46D-03 6.24D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 3.31D-05 4.60D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 6.13D-08 2.01D-05. 67 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 8.84D-11 6.28D-07. 5 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.18D-13 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 756 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.356 -17.648 311.292 24.563 15.415 208.453 466.942 -28.912 526.224 55.770 30.181 337.368 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67750.900S Wed Jul 21 14:47:07 2021 3.50780160e-01 -1.34700550e+00 -4.49343868e-01 3.20356337e+02 -1.76480810e+01 3.11292040e+02 2.45633403e+01 1.54145123e+01 2.08453370e+02 -1.9634 -0.1967 -0.0011 -0.0007 0.0016 3.0006 9.5701 15.5181 24.7153 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 9.5401 15.5134 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0.000000173 -0.000002874 -0.000001344 -0.000000473 0.000002431 -0.000002407 0.000000062 0.000001986 -0.000000699 0.000003633 -0.000000220 0.000002960 -0.000001294 -0.000001903 0.000000356 0.000000487 0.000001070 0.000001968 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 21-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_cis/gas/CONF5/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF5 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 2742.0413301192 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 -0.0517109355 0.000000 9.507784 0.000000 5.419190 9.657608 0.000000 4.678710 7.001831 8.514340 0.000000 4.139960 7.889887 5.977371 3.898760 0.000000 3.068849 6.566420 5.953642 2.650093 3.005194 0.000000 5.294327 6.994986 6.387096 4.196076 1.357576 3.475017 0.000000 5.305309 8.536287 4.980853 6.017262 2.190828 4.600931 2.264714 0.000000 3.562741 8.073576 6.768948 2.743604 1.449280 2.506414 2.438750 3.606425 0.000000 5.174700 6.054737 8.688597 1.847610 5.160658 2.865424 5.300904 7.070318 4.212566 0.000000 3.391439 7.031195 6.792757 1.768956 2.479339 1.266460 3.044067 4.491373 1.531269 2.792793 0.000000 5.980479 4.548296 8.548874 2.814037 5.354153 3.170690 5.143511 6.990103 4.766163 1.506444 3.364542 0.000000 7.182144 4.018481 9.528566 3.397998 5.880041 4.265929 5.403384 7.459845 5.394612 2.524685 4.208719 1.398354 0.000000 5.875680 4.020414 7.692351 3.822449 5.545317 3.116858 5.312621 6.861313 5.205599 2.523293 3.784161 1.396941 2.404386 0.000000 2.745340 7.011627 4.555163 3.992492 2.938067 1.400434 3.496671 3.914419 2.982991 4.216984 2.361651 4.330216 5.399716 3.914964 0.000000 8.123419 2.727933 9.733315 4.661239 6.518895 5.096185 5.805921 7.788944 6.303025 3.809066 5.197219 2.429014 1.390811 2.787564 6.012001 0.000000 6.988558 2.727167 7.932177 4.983848 6.220532 4.176987 5.725132 7.217594 6.144637 3.808777 4.860370 2.427929 2.785039 1.392836 4.715747 2.423203 0.000000 4.174023 8.739341 5.117740 5.143197 1.353873 3.815985 2.216034 1.317697 2.538018 6.311321 3.574868 6.488558 7.098388 6.483246 3.249844 7.651278 7.084131 0.000000 1.761578 8.354501 4.010095 4.833777 3.491650 2.464067 4.385264 4.215862 3.473657 5.165797 3.202950 5.529311 6.679017 5.126969 1.402291 7.369632 5.990383 3.383482 0.000000 4.033452 6.302871 4.017044 4.888437 3.349295 2.415402 3.440621 3.668049 3.869604 4.950525 3.346773 4.632051 5.530418 3.937723 1.402419 5.819492 4.324207 3.492105 2.400258 0.000000 8.024095 1.759404 8.977980 5.313413 6.663328 5.043971 5.947871 7.664041 6.624714 4.295346 5.459932 2.788902 2.398209 2.399820 5.702633 1.392360 1.390592 7.633294 7.053337 5.270979 0.000000 2.714072 9.000972 2.718661 6.188841 4.262830 3.735040 5.068560 4.289586 4.584991 6.477362 4.506891 6.696160 7.818925 6.110827 2.440270 8.362547 6.782204 3.731427 1.391697 2.786347 7.883785 0.000000 4.539017 7.120719 2.729796 6.223840 4.127387 3.696316 4.251274 3.725593 4.879536 6.302811 4.600974 5.968364 6.851533 5.146506 2.432538 7.019632 5.356677 3.810568 2.777684 1.386999 6.324655 2.420377 0.000000 4.006937 8.442874 1.755380 6.767761 4.520609 4.198346 4.993139 4.039220 5.170351 6.950725 5.061320 6.869696 7.880010 6.107784 2.799845 8.197550 6.500758 3.914956 2.394479 2.398908 7.556350 1.388970 1.392530 0.000000 5.827387 7.457991 5.796554 5.475464 2.088414 4.360883 1.322138 1.363492 3.479204 6.476467 4.165967 6.206875 6.475578 6.160321 3.978160 6.694546 6.392030 2.096177 4.691659 3.584047 6.645186 5.018870 3.972056 4.680190 0.000000 2.871192 8.999989 6.627310 3.334635 2.067480 2.912791 3.318786 3.920252 1.092048 4.745749 2.143809 5.499092 6.269439 5.877344 3.172845 7.244337 6.908952 2.654232 3.202334 4.260609 7.516482 4.272309 5.106489 5.101165 4.143285 0.000000 4.489166 8.342809 7.803861 2.668736 2.077996 3.350407 2.731383 4.175033 1.091488 4.403444 2.166031 5.005306 5.405009 5.684417 4.019262 6.360507 6.605186 3.225613 4.557504 4.828894 6.892174 5.668355 5.875454 6.230034 3.871934 1.772367 0.000000 4.483621 6.537323 8.162639 2.408361 5.291333 2.597109 5.625383 7.126053 4.329837 1.089284 2.852540 2.161190 3.428014 2.635139 3.820834 4.585839 4.023672 6.291173 4.581105 4.689832 4.806595 5.873561 5.958961 6.451975 6.711920 4.658761 4.728894 0.000000 5.965036 6.535454 9.751538 2.353464 6.059787 3.914279 6.198767 8.047360 5.001578 1.092017 3.697873 2.160546 2.779454 3.309293 5.276445 4.118410 4.495759 7.252766 6.150028 6.042311 4.804370 7.483387 7.392007 8.014448 7.423853 5.487015 5.022021 1.773284 0.000000 7.541905 4.868084 10.286042 3.252276 6.091407 4.763540 5.649425 7.818501 5.467777 2.728062 4.427493 2.153468 1.084889 3.390201 6.003370 2.140243 3.869874 7.388440 7.225486 6.275477 3.379143 8.439246 7.629312 8.601544 6.814849 6.340461 5.268598 3.778180 2.667170 0.000000 5.137002 4.870791 7.023141 3.999211 5.494383 2.740559 5.485169 6.762126 5.122281 2.721780 3.672729 2.147972 3.386765 1.082547 3.363912 3.869978 2.143844 6.291251 4.411604 3.525324 3.380120 5.358450 4.653551 5.449939 6.263523 5.622940 5.761384 2.383878 3.585264 4.286911 0.000000 9.079185 2.862644 10.614857 5.360480 7.159729 6.040658 6.326919 8.373649 6.989968 4.680143 6.013476 3.412241 2.156555 3.869860 6.958149 1.082325 3.400761 8.315437 8.329888 6.720124 2.149935 9.314596 7.891112 9.108186 7.187231 7.980032 6.917973 5.543504 4.852160 2.474531 4.952249 0.000000 7.215104 2.862593 7.505887 5.851177 6.672626 4.625221 6.194711 7.411527 6.734953 4.679235 5.491486 3.410627 3.867545 2.157105 4.877551 3.401398 1.082528 7.371669 6.062646 4.278211 2.148772 6.661870 5.082183 6.228887 6.681435 7.434085 7.311958 4.707060 5.412345 4.952360 2.478984 4.290064 0.000000 3.657175 9.595568 4.927961 5.531889 2.141322 4.133679 3.242465 2.146510 2.874302 6.705342 3.938577 7.061174 7.802142 7.039484 3.461639 8.453954 7.754326 1.078971 3.147721 3.939623 8.419974 3.368270 4.105432 3.834939 3.154594 2.551956 3.619002 6.544017 7.621708 8.080790 6.708150 9.174962 8.005789 0.000000 4.881385 5.279465 4.879783 4.725560 3.553973 2.605909 3.253737 3.963513 4.086317 4.666429 3.426221 4.056301 4.773807 3.338672 2.136770 4.894862 3.500027 3.957986 3.375915 1.082750 4.310127 3.869005 2.150197 3.386613 3.495352 4.709646 4.892989 4.603682 5.740419 5.572395 3.199018 5.752838 3.516015 4.612987 0.000000 2.840108 10.059677 2.864805 6.930684 5.006887 4.610511 5.939014 4.954611 5.248617 7.269840 5.292253 7.618651 8.782173 7.067594 3.416454 9.384620 7.793226 4.336656 2.150009 3.867598 8.924040 1.081271 3.402827 2.153805 5.848325 4.740001 6.303127 6.593130 8.226489 9.365349 6.258145 10.346604 7.657999 3.732881 4.950233 0.000000 5.620679 6.897751 2.869107 6.995391 4.800158 4.563658 4.663471 4.055351 5.703029 7.005065 5.441105 6.470335 7.220195 5.554462 3.412655 7.183480 5.494636 4.450959 3.859468 2.149392 6.364164 3.397873 1.081862 2.149767 4.177480 6.030688 6.633872 6.740761 8.091737 8.050692 5.176491 7.986661 5.087025 4.862656 2.487551 4.293833 0.000000 6.827176 7.193011 6.213207 6.207373 3.129008 5.149577 2.100574 2.154065 4.464057 7.089657 5.021651 6.618916 6.723524 6.509627 4.773428 6.729240 6.518021 3.136701 5.579458 4.127046 6.620055 5.808208 4.398084 5.259447 1.079083 5.195267 4.764541 7.400008 8.023801 7.094702 6.721528 7.111247 6.753664 4.166224 3.838277 6.667140 4.341894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175944 0.1098436 0.0948545 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= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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= 675 673 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638412398 -2653.77638412 1 2.646275719783e+03 -1.174502396928e+04 3.702982246194e+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. PT459.500S Wed Jul 21 14:47:37 2021 GINC-CIBELES06 PAULAPLA 21-Jul-2021 0 Wavefunction imibenconazole_cis CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763841 RMSD=3.131e-09 Dipole=0.4509847,-1.2277248,-0.6547404 Quadrupole=-4.2888328,5.9407753,-1.6519425,-0.1737328,1.013411,0.6060998 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.2503048516 -1.50075243 -2.7658650618 0 4.895315623 2.5516147125 2.0212419882 0 -4.2512736516 3.2180584395 -1.0061579412 0 1.4706015574 -3.0573130836 -0.3947252583 0 -1.734679849 -1.6706039471 1.3383463663 0 0.0960116943 -0.8483128739 -0.8985263033 0 -1.0340341454 -1.1426931687 2.3744047935 0 -3.1404350193 -0.3121559763 2.3273865387 0 -1.1086471218 -2.6041909716 0.4235181007 0 2.6873261867 -2.0030947587 -1.3012943895 0 0.0665401861 -1.9828679428 -0.3365329645 0 3.2384095257 -0.8693958804 -0.4764257078 0 4.0749143967 -1.1223735958 0.6152036082 0 2.9247111628 0.4558769854 -0.7873753333 0 -0.9684915526 0.0616126811 -0.9076770625 0 4.5877574889 -0.0829314838 1.3839083811 0 3.4331192313 1.5094425356 -0.0313898015 0 -2.9874903251 -1.1574422089 1.328174801 0 -2.0837707458 -0.0734554903 -1.7469206097 0 -0.880435419 1.2199611608 -0.1220217431 0 4.2580663071 1.2285498341 1.0522654717 0 -3.0876696755 0.8894261856 -1.7901328743 0 -1.8802126475 2.181198477 -0.1373780656 0 -2.9794422699 2.0085904493 -0.9746604891 0 -1.9198013532 -0.3366043663 2.9344824045 0 -1.86002549 -2.9225907737 -0.3021685575 0 -0.7750969536 -3.4793868175 0.9839851736 0 2.1957181303 -1.6429852638 -2.2041691013 0 3.4705519215 -2.7090308606 -1.5853937371 0 4.3207872001 -2.145567298 0.8790336996 0 2.2633862976 0.6667359056 -1.6180960838 0 5.232595658 -0.2834353326 2.2297268729 0 3.1877404597 2.5349728912 -0.2762240048 0 -3.7215863549 -1.4170609729 0.5812613972 0 -0.0181844842 1.3326810802 0.5230875542 0 -3.9393951067 0.7596137524 -2.4434775821 0 -1.8131791873 3.0546700798 0.4974284547 0 -1.6806752804 0.2491996122 3.808595212 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF5/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF5 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 2742.0413301192 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 -0.0517109355 0.000000 9.507784 0.000000 5.419190 9.657608 0.000000 4.678710 7.001831 8.514340 0.000000 4.139960 7.889887 5.977371 3.898760 0.000000 3.068849 6.566420 5.953642 2.650093 3.005194 0.000000 5.294327 6.994986 6.387096 4.196076 1.357576 3.475017 0.000000 5.305309 8.536287 4.980853 6.017262 2.190828 4.600931 2.264714 0.000000 3.562741 8.073576 6.768948 2.743604 1.449280 2.506414 2.438750 3.606425 0.000000 5.174700 6.054737 8.688597 1.847610 5.160658 2.865424 5.300904 7.070318 4.212566 0.000000 3.391439 7.031195 6.792757 1.768956 2.479339 1.266460 3.044067 4.491373 1.531269 2.792793 0.000000 5.980479 4.548296 8.548874 2.814037 5.354153 3.170690 5.143511 6.990103 4.766163 1.506444 3.364542 0.000000 7.182144 4.018481 9.528566 3.397998 5.880041 4.265929 5.403384 7.459845 5.394612 2.524685 4.208719 1.398354 0.000000 5.875680 4.020414 7.692351 3.822449 5.545317 3.116858 5.312621 6.861313 5.205599 2.523293 3.784161 1.396941 2.404386 0.000000 2.745340 7.011627 4.555163 3.992492 2.938067 1.400434 3.496671 3.914419 2.982991 4.216984 2.361651 4.330216 5.399716 3.914964 0.000000 8.123419 2.727933 9.733315 4.661239 6.518895 5.096185 5.805921 7.788944 6.303025 3.809066 5.197219 2.429014 1.390811 2.787564 6.012001 0.000000 6.988558 2.727167 7.932177 4.983848 6.220532 4.176987 5.725132 7.217594 6.144637 3.808777 4.860370 2.427929 2.785039 1.392836 4.715747 2.423203 0.000000 4.174023 8.739341 5.117740 5.143197 1.353873 3.815985 2.216034 1.317697 2.538018 6.311321 3.574868 6.488558 7.098388 6.483246 3.249844 7.651278 7.084131 0.000000 1.761578 8.354501 4.010095 4.833777 3.491650 2.464067 4.385264 4.215862 3.473657 5.165797 3.202950 5.529311 6.679017 5.126969 1.402291 7.369632 5.990383 3.383482 0.000000 4.033452 6.302871 4.017044 4.888437 3.349295 2.415402 3.440621 3.668049 3.869604 4.950525 3.346773 4.632051 5.530418 3.937723 1.402419 5.819492 4.324207 3.492105 2.400258 0.000000 8.024095 1.759404 8.977980 5.313413 6.663328 5.043971 5.947871 7.664041 6.624714 4.295346 5.459932 2.788902 2.398209 2.399820 5.702633 1.392360 1.390592 7.633294 7.053337 5.270979 0.000000 2.714072 9.000972 2.718661 6.188841 4.262830 3.735040 5.068560 4.289586 4.584991 6.477362 4.506891 6.696160 7.818925 6.110827 2.440270 8.362547 6.782204 3.731427 1.391697 2.786347 7.883785 0.000000 4.539017 7.120719 2.729796 6.223840 4.127387 3.696316 4.251274 3.725593 4.879536 6.302811 4.600974 5.968364 6.851533 5.146506 2.432538 7.019632 5.356677 3.810568 2.777684 1.386999 6.324655 2.420377 0.000000 4.006937 8.442874 1.755380 6.767761 4.520609 4.198346 4.993139 4.039220 5.170351 6.950725 5.061320 6.869696 7.880010 6.107784 2.799845 8.197550 6.500758 3.914956 2.394479 2.398908 7.556350 1.388970 1.392530 0.000000 5.827387 7.457991 5.796554 5.475464 2.088414 4.360883 1.322138 1.363492 3.479204 6.476467 4.165967 6.206875 6.475578 6.160321 3.978160 6.694546 6.392030 2.096177 4.691659 3.584047 6.645186 5.018870 3.972056 4.680190 0.000000 2.871192 8.999989 6.627310 3.334635 2.067480 2.912791 3.318786 3.920252 1.092048 4.745749 2.143809 5.499092 6.269439 5.877344 3.172845 7.244337 6.908952 2.654232 3.202334 4.260609 7.516482 4.272309 5.106489 5.101165 4.143285 0.000000 4.489166 8.342809 7.803861 2.668736 2.077996 3.350407 2.731383 4.175033 1.091488 4.403444 2.166031 5.005306 5.405009 5.684417 4.019262 6.360507 6.605186 3.225613 4.557504 4.828894 6.892174 5.668355 5.875454 6.230034 3.871934 1.772367 0.000000 4.483621 6.537323 8.162639 2.408361 5.291333 2.597109 5.625383 7.126053 4.329837 1.089284 2.852540 2.161190 3.428014 2.635139 3.820834 4.585839 4.023672 6.291173 4.581105 4.689832 4.806595 5.873561 5.958961 6.451975 6.711920 4.658761 4.728894 0.000000 5.965036 6.535454 9.751538 2.353464 6.059787 3.914279 6.198767 8.047360 5.001578 1.092017 3.697873 2.160546 2.779454 3.309293 5.276445 4.118410 4.495759 7.252766 6.150028 6.042311 4.804370 7.483387 7.392007 8.014448 7.423853 5.487015 5.022021 1.773284 0.000000 7.541905 4.868084 10.286042 3.252276 6.091407 4.763540 5.649425 7.818501 5.467777 2.728062 4.427493 2.153468 1.084889 3.390201 6.003370 2.140243 3.869874 7.388440 7.225486 6.275477 3.379143 8.439246 7.629312 8.601544 6.814849 6.340461 5.268598 3.778180 2.667170 0.000000 5.137002 4.870791 7.023141 3.999211 5.494383 2.740559 5.485169 6.762126 5.122281 2.721780 3.672729 2.147972 3.386765 1.082547 3.363912 3.869978 2.143844 6.291251 4.411604 3.525324 3.380120 5.358450 4.653551 5.449939 6.263523 5.622940 5.761384 2.383878 3.585264 4.286911 0.000000 9.079185 2.862644 10.614857 5.360480 7.159729 6.040658 6.326919 8.373649 6.989968 4.680143 6.013476 3.412241 2.156555 3.869860 6.958149 1.082325 3.400761 8.315437 8.329888 6.720124 2.149935 9.314596 7.891112 9.108186 7.187231 7.980032 6.917973 5.543504 4.852160 2.474531 4.952249 0.000000 7.215104 2.862593 7.505887 5.851177 6.672626 4.625221 6.194711 7.411527 6.734953 4.679235 5.491486 3.410627 3.867545 2.157105 4.877551 3.401398 1.082528 7.371669 6.062646 4.278211 2.148772 6.661870 5.082183 6.228887 6.681435 7.434085 7.311958 4.707060 5.412345 4.952360 2.478984 4.290064 0.000000 3.657175 9.595568 4.927961 5.531889 2.141322 4.133679 3.242465 2.146510 2.874302 6.705342 3.938577 7.061174 7.802142 7.039484 3.461639 8.453954 7.754326 1.078971 3.147721 3.939623 8.419974 3.368270 4.105432 3.834939 3.154594 2.551956 3.619002 6.544017 7.621708 8.080790 6.708150 9.174962 8.005789 0.000000 4.881385 5.279465 4.879783 4.725560 3.553973 2.605909 3.253737 3.963513 4.086317 4.666429 3.426221 4.056301 4.773807 3.338672 2.136770 4.894862 3.500027 3.957986 3.375915 1.082750 4.310127 3.869005 2.150197 3.386613 3.495352 4.709646 4.892989 4.603682 5.740419 5.572395 3.199018 5.752838 3.516015 4.612987 0.000000 2.840108 10.059677 2.864805 6.930684 5.006887 4.610511 5.939014 4.954611 5.248617 7.269840 5.292253 7.618651 8.782173 7.067594 3.416454 9.384620 7.793226 4.336656 2.150009 3.867598 8.924040 1.081271 3.402827 2.153805 5.848325 4.740001 6.303127 6.593130 8.226489 9.365349 6.258145 10.346604 7.657999 3.732881 4.950233 0.000000 5.620679 6.897751 2.869107 6.995391 4.800158 4.563658 4.663471 4.055351 5.703029 7.005065 5.441105 6.470335 7.220195 5.554462 3.412655 7.183480 5.494636 4.450959 3.859468 2.149392 6.364164 3.397873 1.081862 2.149767 4.177480 6.030688 6.633872 6.740761 8.091737 8.050692 5.176491 7.986661 5.087025 4.862656 2.487551 4.293833 0.000000 6.827176 7.193011 6.213207 6.207373 3.129008 5.149577 2.100574 2.154065 4.464057 7.089657 5.021651 6.618916 6.723524 6.509627 4.773428 6.729240 6.518021 3.136701 5.579458 4.127046 6.620055 5.808208 4.398084 5.259447 1.079083 5.195267 4.764541 7.400008 8.023801 7.094702 6.721528 7.111247 6.753664 4.166224 3.838277 6.667140 4.341894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175944 0.1098436 0.0948545 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= 1.28D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.91D-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= 675 673 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77638412399 -2653.77638412 1 2.646275719783e+03 -1.174502396928e+04 3.702982246194e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0761 304.17 0.0621 0.000 105 106 0.66841 105 108 -0.10386 -2653.62659013 2 Singlet-A 4.5668 271.49 0.0316 0.000 102 106 -0.18882 102 110 0.12301 105 107 0.56397 105 108 0.31455 3 Singlet-A 4.7479 261.13 0.0490 0.000 104 106 -0.22441 105 106 0.13137 105 107 -0.32668 105 108 0.52827 105 110 -0.10401 4 Singlet-A 4.8105 257.73 0.0329 0.000 104 106 0.63855 105 107 -0.15753 105 108 0.21146 5 Singlet-A 4.9397 251.00 0.0266 0.000 101 107 -0.10433 103 106 0.38173 103 107 -0.23557 103 108 0.16339 104 107 0.10380 104 109 -0.27038 104 110 0.10381 105 109 0.28237 105 110 -0.24334 6 Singlet-A 5.0192 247.02 0.0935 0.000 103 106 -0.31663 104 106 -0.12637 104 108 0.13294 105 109 0.46717 105 110 0.23849 105 111 -0.10893 7 Singlet-A 5.1055 242.84 0.0105 0.000 101 107 0.13745 101 108 -0.10373 103 106 0.25406 104 107 0.24590 104 108 -0.19970 104 109 0.14237 105 110 0.40896 105 111 -0.18847 105 112 -0.17634 8 Singlet-A 5.1410 241.17 0.0028 0.000 103 106 0.12266 103 107 0.34046 103 108 -0.22829 104 108 -0.11095 104 109 0.24743 104 110 -0.10666 105 109 0.38874 105 110 -0.22380 9 Singlet-A 5.1503 240.73 0.0118 0.000 103 106 0.11476 104 108 -0.10212 104 112 0.10027 105 112 0.62974 105 113 0.16173 10 Singlet-A 5.2009 238.39 0.0338 0.000 101 106 -0.10209 101 107 0.13360 103 106 -0.29237 103 107 -0.24598 104 107 0.39635 104 109 0.18687 105 110 -0.21539 105 111 0.19100 PT32023.100S Wed Jul 21 15:21:01 2021 GINC-CIBELES06 PAULAPLA 21-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7763841 RMSD=3.578e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.2503048516 -1.50075243 -2.7658650618 0 4.895315623 2.5516147125 2.0212419882 0 -4.2512736516 3.2180584395 -1.0061579412 0 1.4706015574 -3.0573130836 -0.3947252583 0 -1.734679849 -1.6706039471 1.3383463663 0 0.0960116943 -0.8483128739 -0.8985263033 0 -1.0340341454 -1.1426931687 2.3744047935 0 -3.1404350193 -0.3121559763 2.3273865387 0 -1.1086471218 -2.6041909716 0.4235181007 0 2.6873261867 -2.0030947587 -1.3012943895 0 0.0665401861 -1.9828679428 -0.3365329645 0 3.2384095257 -0.8693958804 -0.4764257078 0 4.0749143967 -1.1223735958 0.6152036082 0 2.9247111628 0.4558769854 -0.7873753333 0 -0.9684915526 0.0616126811 -0.9076770625 0 4.5877574889 -0.0829314838 1.3839083811 0 3.4331192313 1.5094425356 -0.0313898015 0 -2.9874903251 -1.1574422089 1.328174801 0 -2.0837707458 -0.0734554903 -1.7469206097 0 -0.880435419 1.2199611608 -0.1220217431 0 4.2580663071 1.2285498341 1.0522654717 0 -3.0876696755 0.8894261856 -1.7901328743 0 -1.8802126475 2.181198477 -0.1373780656 0 -2.9794422699 2.0085904493 -0.9746604891 0 -1.9198013532 -0.3366043663 2.9344824045 0 -1.86002549 -2.9225907737 -0.3021685575 0 -0.7750969536 -3.4793868175 0.9839851736 0 2.1957181303 -1.6429852638 -2.2041691013 0 3.4705519215 -2.7090308606 -1.5853937371 0 4.3207872001 -2.145567298 0.8790336996 0 2.2633862976 0.6667359056 -1.6180960838 0 5.232595658 -0.2834353326 2.2297268729 0 3.1877404597 2.5349728912 -0.2762240048 0 -3.7215863549 -1.4170609729 0.5812613972 0 -0.0181844842 1.3326810802 0.5230875542 0 -3.9393951067 0.7596137524 -2.4434775821 0 -1.8131791873 3.0546700798 0.4974284547 0 -1.6806752804 0.2491996122 3.808595212 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF5/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF5 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 2742.0413301192 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 -0.0517109355 0.000000 9.507784 0.000000 5.419190 9.657608 0.000000 4.678710 7.001831 8.514340 0.000000 4.139960 7.889887 5.977371 3.898760 0.000000 3.068849 6.566420 5.953642 2.650093 3.005194 0.000000 5.294327 6.994986 6.387096 4.196076 1.357576 3.475017 0.000000 5.305309 8.536287 4.980853 6.017262 2.190828 4.600931 2.264714 0.000000 3.562741 8.073576 6.768948 2.743604 1.449280 2.506414 2.438750 3.606425 0.000000 5.174700 6.054737 8.688597 1.847610 5.160658 2.865424 5.300904 7.070318 4.212566 0.000000 3.391439 7.031195 6.792757 1.768956 2.479339 1.266460 3.044067 4.491373 1.531269 2.792793 0.000000 5.980479 4.548296 8.548874 2.814037 5.354153 3.170690 5.143511 6.990103 4.766163 1.506444 3.364542 0.000000 7.182144 4.018481 9.528566 3.397998 5.880041 4.265929 5.403384 7.459845 5.394612 2.524685 4.208719 1.398354 0.000000 5.875680 4.020414 7.692351 3.822449 5.545317 3.116858 5.312621 6.861313 5.205599 2.523293 3.784161 1.396941 2.404386 0.000000 2.745340 7.011627 4.555163 3.992492 2.938067 1.400434 3.496671 3.914419 2.982991 4.216984 2.361651 4.330216 5.399716 3.914964 0.000000 8.123419 2.727933 9.733315 4.661239 6.518895 5.096185 5.805921 7.788944 6.303025 3.809066 5.197219 2.429014 1.390811 2.787564 6.012001 0.000000 6.988558 2.727167 7.932177 4.983848 6.220532 4.176987 5.725132 7.217594 6.144637 3.808777 4.860370 2.427929 2.785039 1.392836 4.715747 2.423203 0.000000 4.174023 8.739341 5.117740 5.143197 1.353873 3.815985 2.216034 1.317697 2.538018 6.311321 3.574868 6.488558 7.098388 6.483246 3.249844 7.651278 7.084131 0.000000 1.761578 8.354501 4.010095 4.833777 3.491650 2.464067 4.385264 4.215862 3.473657 5.165797 3.202950 5.529311 6.679017 5.126969 1.402291 7.369632 5.990383 3.383482 0.000000 4.033452 6.302871 4.017044 4.888437 3.349295 2.415402 3.440621 3.668049 3.869604 4.950525 3.346773 4.632051 5.530418 3.937723 1.402419 5.819492 4.324207 3.492105 2.400258 0.000000 8.024095 1.759404 8.977980 5.313413 6.663328 5.043971 5.947871 7.664041 6.624714 4.295346 5.459932 2.788902 2.398209 2.399820 5.702633 1.392360 1.390592 7.633294 7.053337 5.270979 0.000000 2.714072 9.000972 2.718661 6.188841 4.262830 3.735040 5.068560 4.289586 4.584991 6.477362 4.506891 6.696160 7.818925 6.110827 2.440270 8.362547 6.782204 3.731427 1.391697 2.786347 7.883785 0.000000 4.539017 7.120719 2.729796 6.223840 4.127387 3.696316 4.251274 3.725593 4.879536 6.302811 4.600974 5.968364 6.851533 5.146506 2.432538 7.019632 5.356677 3.810568 2.777684 1.386999 6.324655 2.420377 0.000000 4.006937 8.442874 1.755380 6.767761 4.520609 4.198346 4.993139 4.039220 5.170351 6.950725 5.061320 6.869696 7.880010 6.107784 2.799845 8.197550 6.500758 3.914956 2.394479 2.398908 7.556350 1.388970 1.392530 0.000000 5.827387 7.457991 5.796554 5.475464 2.088414 4.360883 1.322138 1.363492 3.479204 6.476467 4.165967 6.206875 6.475578 6.160321 3.978160 6.694546 6.392030 2.096177 4.691659 3.584047 6.645186 5.018870 3.972056 4.680190 0.000000 2.871192 8.999989 6.627310 3.334635 2.067480 2.912791 3.318786 3.920252 1.092048 4.745749 2.143809 5.499092 6.269439 5.877344 3.172845 7.244337 6.908952 2.654232 3.202334 4.260609 7.516482 4.272309 5.106489 5.101165 4.143285 0.000000 4.489166 8.342809 7.803861 2.668736 2.077996 3.350407 2.731383 4.175033 1.091488 4.403444 2.166031 5.005306 5.405009 5.684417 4.019262 6.360507 6.605186 3.225613 4.557504 4.828894 6.892174 5.668355 5.875454 6.230034 3.871934 1.772367 0.000000 4.483621 6.537323 8.162639 2.408361 5.291333 2.597109 5.625383 7.126053 4.329837 1.089284 2.852540 2.161190 3.428014 2.635139 3.820834 4.585839 4.023672 6.291173 4.581105 4.689832 4.806595 5.873561 5.958961 6.451975 6.711920 4.658761 4.728894 0.000000 5.965036 6.535454 9.751538 2.353464 6.059787 3.914279 6.198767 8.047360 5.001578 1.092017 3.697873 2.160546 2.779454 3.309293 5.276445 4.118410 4.495759 7.252766 6.150028 6.042311 4.804370 7.483387 7.392007 8.014448 7.423853 5.487015 5.022021 1.773284 0.000000 7.541905 4.868084 10.286042 3.252276 6.091407 4.763540 5.649425 7.818501 5.467777 2.728062 4.427493 2.153468 1.084889 3.390201 6.003370 2.140243 3.869874 7.388440 7.225486 6.275477 3.379143 8.439246 7.629312 8.601544 6.814849 6.340461 5.268598 3.778180 2.667170 0.000000 5.137002 4.870791 7.023141 3.999211 5.494383 2.740559 5.485169 6.762126 5.122281 2.721780 3.672729 2.147972 3.386765 1.082547 3.363912 3.869978 2.143844 6.291251 4.411604 3.525324 3.380120 5.358450 4.653551 5.449939 6.263523 5.622940 5.761384 2.383878 3.585264 4.286911 0.000000 9.079185 2.862644 10.614857 5.360480 7.159729 6.040658 6.326919 8.373649 6.989968 4.680143 6.013476 3.412241 2.156555 3.869860 6.958149 1.082325 3.400761 8.315437 8.329888 6.720124 2.149935 9.314596 7.891112 9.108186 7.187231 7.980032 6.917973 5.543504 4.852160 2.474531 4.952249 0.000000 7.215104 2.862593 7.505887 5.851177 6.672626 4.625221 6.194711 7.411527 6.734953 4.679235 5.491486 3.410627 3.867545 2.157105 4.877551 3.401398 1.082528 7.371669 6.062646 4.278211 2.148772 6.661870 5.082183 6.228887 6.681435 7.434085 7.311958 4.707060 5.412345 4.952360 2.478984 4.290064 0.000000 3.657175 9.595568 4.927961 5.531889 2.141322 4.133679 3.242465 2.146510 2.874302 6.705342 3.938577 7.061174 7.802142 7.039484 3.461639 8.453954 7.754326 1.078971 3.147721 3.939623 8.419974 3.368270 4.105432 3.834939 3.154594 2.551956 3.619002 6.544017 7.621708 8.080790 6.708150 9.174962 8.005789 0.000000 4.881385 5.279465 4.879783 4.725560 3.553973 2.605909 3.253737 3.963513 4.086317 4.666429 3.426221 4.056301 4.773807 3.338672 2.136770 4.894862 3.500027 3.957986 3.375915 1.082750 4.310127 3.869005 2.150197 3.386613 3.495352 4.709646 4.892989 4.603682 5.740419 5.572395 3.199018 5.752838 3.516015 4.612987 0.000000 2.840108 10.059677 2.864805 6.930684 5.006887 4.610511 5.939014 4.954611 5.248617 7.269840 5.292253 7.618651 8.782173 7.067594 3.416454 9.384620 7.793226 4.336656 2.150009 3.867598 8.924040 1.081271 3.402827 2.153805 5.848325 4.740001 6.303127 6.593130 8.226489 9.365349 6.258145 10.346604 7.657999 3.732881 4.950233 0.000000 5.620679 6.897751 2.869107 6.995391 4.800158 4.563658 4.663471 4.055351 5.703029 7.005065 5.441105 6.470335 7.220195 5.554462 3.412655 7.183480 5.494636 4.450959 3.859468 2.149392 6.364164 3.397873 1.081862 2.149767 4.177480 6.030688 6.633872 6.740761 8.091737 8.050692 5.176491 7.986661 5.087025 4.862656 2.487551 4.293833 0.000000 6.827176 7.193011 6.213207 6.207373 3.129008 5.149577 2.100574 2.154065 4.464057 7.089657 5.021651 6.618916 6.723524 6.509627 4.773428 6.729240 6.518021 3.136701 5.579458 4.127046 6.620055 5.808208 4.398084 5.259447 1.079083 5.195267 4.764541 7.400008 8.023801 7.094702 6.721528 7.111247 6.753664 4.166224 3.838277 6.667140 4.341894 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2175944 0.1098436 0.0948545 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= 1.09D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.28D-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= 1255 1252 1255 1255 1255 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.78017639776 -2653.86021003541 -0.080033637645 -2653.85976534327 0.000444692138 -2653.86083717543 -0.001071832163 -2653.86087493669 -0.000037761254 -2653.86088480734 -0.000009870653 -2653.86088675723 -0.000001949886 -2653.86088683800 -0.000000080774 -2653.86088687118 -0.000000033177 -2653.86088687238 -0.000000001201 -2653.86088687319 -0.000000000813 -2653.86088687278 0.000000000413 -2653.86088687316 -0.000000000380 -2653.86088687 13 2.645908399854e+03 -1.174524299746e+04 3.703484091545e+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. PT29144.700S Wed Jul 21 15:51:24 2021 GINC-CIBELES06 PAULAPLA 21-Jul-2021 0 Single Point imibenconazole_cis CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8608869 RMSD=4.270e-09 Dipole=0.4769907,-1.2201046,-0.6515609 Quadrupole=-4.2309945,5.7418915,-1.510897,-0.1796739,0.8163152,0.5333569 PG=C01 [X(C17H13Cl3N4S1)] 0 -2.2503048516 -1.50075243 -2.7658650618 0 4.895315623 2.5516147125 2.0212419882 0 -4.2512736516 3.2180584395 -1.0061579412 0 1.4706015574 -3.0573130836 -0.3947252583 0 -1.734679849 -1.6706039471 1.3383463663 0 0.0960116943 -0.8483128739 -0.8985263033 0 -1.0340341454 -1.1426931687 2.3744047935 0 -3.1404350193 -0.3121559763 2.3273865387 0 -1.1086471218 -2.6041909716 0.4235181007 0 2.6873261867 -2.0030947587 -1.3012943895 0 0.0665401861 -1.9828679428 -0.3365329645 0 3.2384095257 -0.8693958804 -0.4764257078 0 4.0749143967 -1.1223735958 0.6152036082 0 2.9247111628 0.4558769854 -0.7873753333 0 -0.9684915526 0.0616126811 -0.9076770625 0 4.5877574889 -0.0829314838 1.3839083811 0 3.4331192313 1.5094425356 -0.0313898015 0 -2.9874903251 -1.1574422089 1.328174801 0 -2.0837707458 -0.0734554903 -1.7469206097 0 -0.880435419 1.2199611608 -0.1220217431 0 4.2580663071 1.2285498341 1.0522654717 0 -3.0876696755 0.8894261856 -1.7901328743 0 -1.8802126475 2.181198477 -0.1373780656 0 -2.9794422699 2.0085904493 -0.9746604891 0 -1.9198013532 -0.3366043663 2.9344824045 0 -1.86002549 -2.9225907737 -0.3021685575 0 -0.7750969536 -3.4793868175 0.9839851736 0 2.1957181303 -1.6429852638 -2.2041691013 0 3.4705519215 -2.7090308606 -1.5853937371 0 4.3207872001 -2.145567298 0.8790336996 0 2.2633862976 0.6667359056 -1.6180960838 0 5.232595658 -0.2834353326 2.2297268729 0 3.1877404597 2.5349728912 -0.2762240048 0 -3.7215863549 -1.4170609729 0.5812613972 0 -0.0181844842 1.3326810802 0.5230875542 0 -3.9393951067 0.7596137524 -2.4434775821 0 -1.8131791873 3.0546700798 0.4974284547 0 -1.6806752804 0.2491996122 3.808595212