Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization imibenconazole_trans CONF72 gas EM64L-G16RevC.01 23-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568304/Gau-25469.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568304/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF72/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_trans CONF72 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 1.7268 1.7275 1.7247 1.8146 1.7542 1.3352 1.4372 1.3421 1.2608 1.3884 1.3101 1.3069 1.3505 1.5165 1.0897 1.0905 1.5026 1.0924 1.0891 1.3892 1.3913 1.3864 1.0825 1.3853 1.0831 1.3956 1.3948 1.3854 1.0813 1.3866 1.0812 1.0799 1.3862 1.3819 1.0826 1.3836 1.0807 1.387 1.0809 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 99.8537 121.4417 109.7938 128.2518 123.6096 102.6007 102.7082 110.7873 107.7297 109.9722 110.386 110.0584 107.8335 113.1009 103.9262 109.4148 111.179 111.2036 107.6506 120.2066 113.3798 126.353 120.0825 121.3862 118.5312 121.1843 119.7017 119.1064 121.0147 120.097 118.8737 123.0802 118.9393 117.8651 119.2687 120.3813 120.3469 119.4078 120.2365 120.3557 110.0323 123.2949 126.6727 119.6247 118.9345 121.4406 121.382 118.4002 120.2164 119.676 119.7325 120.5907 119.239 120.0275 120.7323 119.4383 120.2186 120.3422 119.4307 119.9436 120.6253 114.8556 121.7939 123.3496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -61.3748 177.932 63.1844 -14.8451 162.4984 -173.3439 -0.9164 105.6915 -15.1418 -132.4184 -65.2237 173.943 56.6664 1.0017 -178.8799 172.7703 -7.1113 176.6728 -0.2992 73.4216 -110.572 0.5667 -179.1027 -0.5996 179.277 0.0088 179.6724 -49.6814 127.4679 69.5648 -113.2859 -171.521 5.6283 131.1748 -48.935 -112.3458 67.5445 7.5946 -172.5152 179.6007 -1.4172 -0.2926 178.6895 179.9466 1.3526 -0.1615 -178.7555 0.5863 179.9431 -178.4018 0.955 0.3127 -179.6535 178.9236 -1.0426 -3.6272 176.2106 -179.6738 0.1639 -177.1794 2.4001 -0.9643 178.6153 179.2396 -0.4294 -0.1174 -179.7865 -179.6818 -0.0129 0.2844 179.9532 -179.5883 0.025 0.5728 -179.8139 1.0119 -179.3531 -178.5602 1.0748 179.6773 -0.5345 0.0668 179.855 179.5435 -0.2437 -0.0911 -179.8782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2750.4212968136 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= 1.03D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.36D-07 NBFU= 658 Berny optimization. local minimum Step number 24 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00328 0.00474 0.01243 0.01648 0.01786 0.02090 0.02167 0.02203 0.02219 0.02241 0.02248 0.02257 0.02261 0.02267 0.02275 0.02277 0.02279 0.02290 0.02294 0.02301 0.02306 0.02363 0.02404 0.02603 0.02695 0.03048 0.03408 0.03955 0.04451 0.05924 0.06330 0.06615 0.07069 0.08023 0.09856 0.11741 0.13345 0.14225 0.15629 0.15907 0.15981 0.15996 0.15997 0.16000 0.16003 0.16018 0.16031 0.19002 0.22005 0.22183 0.22399 0.22885 0.23137 0.23720 0.23756 0.24215 0.24651 0.24760 0.24947 0.24997 0.25014 0.25127 0.25757 0.27025 0.28045 0.28714 0.30032 0.31187 0.32164 0.32844 0.33020 0.34454 0.34571 0.34759 0.34948 0.35268 0.35651 0.35697 0.35789 0.35839 0.35857 0.35895 0.35918 0.36102 0.36748 0.38511 0.40669 0.43179 0.43296 0.43480 0.44315 0.47149 0.47388 0.47579 0.47824 0.47932 0.48111 0.48205 0.48467 0.48659 0.50813 0.54533 0.56312 0.62379 0.67119 0.84675 1.06364 -3.34518024e-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 3.32031 3.32474 3.31804 3.48718 3.35174 2.56657 2.75276 2.55894 2.39706 2.64829 2.49858 2.49372 2.57734 2.88882 2.05894 2.05806 2.85890 2.06644 2.05830 2.63992 2.64168 2.63122 2.04893 2.63078 2.04812 2.65164 2.65221 2.62974 2.04558 2.63002 2.04513 2.03918 2.63152 2.62358 2.04692 2.62551 2.04324 2.63220 2.04497 2.03924 1.75166 2.11682 1.91278 2.24701 2.15931 1.78845 1.79485 1.92283 1.87057 1.90792 1.93954 1.92346 1.89847 1.99339 1.79611 1.89719 1.94869 1.93024 1.89160 2.09891 1.97996 2.19920 2.08305 2.13098 2.06884 2.11498 2.08979 2.07803 2.11382 2.09423 2.07423 2.15569 2.06855 2.05568 2.07763 2.10787 2.09732 2.07853 2.10209 2.10226 1.92256 2.14477 2.21586 2.09331 2.06917 2.12071 2.11987 2.06343 2.09985 2.08399 2.08685 2.11223 2.07772 2.09684 2.10861 2.08038 2.10337 2.09940 2.08071 2.09071 2.11176 2.00602 2.12424 2.15290 -0.92613 -3.04157 1.23834 -0.34539 2.69416 -3.04224 -0.01347 1.78787 -0.32447 -2.37924 -1.21732 2.95353 0.89876 0.01336 -3.12747 3.03128 -0.10955 3.01797 -0.00784 1.34948 -1.88090 0.00971 -3.12486 -0.00682 3.13396 -0.00207 3.13236 -1.27082 1.76179 0.79973 -2.45085 2.90558 -0.34500 2.38356 -0.73077 -1.87091 1.29794 0.23693 -2.87741 -3.11105 0.00026 0.00426 3.11557 3.09284 -0.00256 -0.02171 -3.11711 0.01767 3.13004 -3.09383 0.01853 0.01675 -3.09845 3.11267 -0.00254 -0.07739 3.06576 -3.13080 0.01235 -3.08244 0.05035 -0.02452 3.10828 3.10164 -0.02288 -0.01091 -3.13543 -3.11855 0.00594 -0.00335 3.12114 -3.13588 0.00159 0.00418 -3.14154 0.01984 -3.13138 -3.11277 0.01919 3.13609 -0.00934 -0.00135 3.13641 3.13528 -0.00245 0.00330 -3.13444 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 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0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00006 0.00008 0.00008 -0.00002 0.00000 0.00012 0.00030 0.00016 0.00018 0.00016 -0.00007 -0.00005 -0.00007 -0.00012 -0.00009 0.00009 0.00012 0.00001 -0.00002 0.00007 0.00008 -0.00040 -0.00002 -0.00011 -0.00015 0.00033 -0.00005 0.00019 0.00022 0.00018 0.00020 0.00018 0.00020 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00009 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00002 -0.00006 -0.00001 -0.00007 -0.00002 0.00003 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00005 0.00004 0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00002 3.32031 3.32473 3.31805 3.48715 3.35173 2.56655 2.75276 2.55895 2.39706 2.64828 2.49859 2.49372 2.57733 2.88882 2.05894 2.05806 2.85890 2.06645 2.05830 2.63992 2.64168 2.63122 2.04892 2.63078 2.04812 2.65163 2.65221 2.62974 2.04558 2.63002 2.04513 2.03918 2.63152 2.62358 2.04691 2.62551 2.04324 2.63220 2.04497 2.03924 1.75169 2.11684 1.91279 2.24699 2.15931 1.78844 1.79484 1.92283 1.87056 1.90793 1.93952 1.92345 1.89849 1.99340 1.79611 1.89721 1.94867 1.93024 1.89159 2.09893 1.97996 2.19919 2.08306 2.13096 2.06885 2.11497 2.08979 2.07804 2.11381 2.09423 2.07424 2.15567 2.06857 2.05567 2.07763 2.10787 2.09732 2.07853 2.10211 2.10225 1.92256 2.14475 2.21587 2.09328 2.06918 2.12072 2.11987 2.06343 2.09985 2.08398 2.08685 2.11223 2.07772 2.09684 2.10861 2.08038 2.10337 2.09940 2.08071 2.09071 2.11176 2.00604 2.12422 2.15290 -0.92607 -3.04149 1.23841 -0.34541 2.69416 -3.04212 -0.01317 1.78802 -0.32429 -2.37908 -1.21739 2.95348 0.89870 0.01324 -3.12755 3.03136 -0.10943 3.01798 -0.00786 1.34955 -1.88083 0.00931 -3.12488 -0.00694 3.13381 -0.00174 3.13231 -1.27064 1.76200 0.79990 -2.45064 2.90575 -0.34479 2.38351 -0.73083 -1.87098 1.29786 0.23684 -2.87750 -3.11107 0.00025 0.00424 3.11557 3.09286 -0.00255 -0.02170 -3.11710 0.01768 3.13005 -3.09384 0.01853 0.01675 -3.09848 3.11267 -0.00256 -0.07745 3.06575 -3.13087 0.01232 -3.08242 0.05039 -0.02448 3.10832 3.10164 -0.02288 -0.01091 -3.13543 -3.11855 0.00594 -0.00333 3.12116 -3.13583 0.00163 0.00418 -3.14155 0.01982 -3.13138 -3.11280 0.01918 3.13609 -0.00933 -0.00134 3.13643 3.13529 -0.00245 0.00329 -3.13446 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000804 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.553499e-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 1.757 1.7594 1.7558 1.8453 1.7737 1.3582 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.397 1.3979 1.3924 1.0842 1.3921 1.0838 1.4032 1.4035 1.3916 1.0825 1.3917 1.0822 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.3629 121.2846 109.5942 128.7442 123.7195 102.4709 102.8374 110.1698 107.1756 109.316 111.1277 110.2059 108.7745 114.213 102.9097 108.7012 111.6518 110.5947 108.3806 120.2589 113.4435 126.0051 119.3502 122.0961 118.5358 121.1793 119.7359 119.0625 121.1128 119.9907 118.8448 123.5121 118.5191 117.7817 119.0392 120.7718 120.1677 119.0909 120.4409 120.4508 110.1547 122.8861 126.9592 119.9377 118.5544 121.5078 121.4597 118.2258 120.3125 119.4036 119.5676 121.0217 119.0449 120.14 120.8147 119.197 120.5139 120.2867 119.2159 119.789 120.9947 114.9366 121.7097 123.3523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -53.0632 -174.2693 70.9514 -19.7892 154.3641 -174.3076 -0.7718 102.4372 -18.5908 -136.3203 -69.7471 169.2248 51.4953 0.7652 -179.1906 173.6793 -6.2765 172.9169 -0.4489 77.3198 -107.7677 0.5562 -179.0413 -0.391 179.5626 -0.1189 179.4712 -72.8128 100.9429 45.8211 -140.4232 166.4773 -19.767 136.5682 -41.8699 -107.1954 74.3665 13.5749 -164.8632 -178.2498 0.0149 0.2441 178.5088 177.2066 -0.1466 -1.2438 -178.597 1.0125 179.338 -177.2636 1.0619 0.9597 -177.5283 178.3426 -0.1454 -4.4342 175.6551 -179.3817 0.7075 -176.611 2.8851 -1.4047 178.0914 177.711 -1.3112 -0.6248 -179.647 -178.68 0.3405 -0.1922 178.8284 -179.6725 0.091 0.2394 -179.9971 1.137 -179.415 -178.3488 1.0993 179.6846 -0.535 -0.0773 179.7031 179.6385 -0.1406 0.1892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0505702402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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5.157646 6.396502 7.137995 7.931938 3.845554 8.262815 4.463322 4.168729 6.372618 9.135812 7.955817 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824147 0.1394627 0.1085348 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 670 670 670 670 670 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2722.3694526982 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 -0.0498089234 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.7033102727 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 -0.0540490557 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2748.5001145708 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 -0.0515992417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2731.3045450910 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 -0.0503967947 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2743.7569170363 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 -0.0515674555 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2744.7059536083 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 -0.0514797529 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2758.3279420312 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 -0.0524471675 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.6020942659 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 -0.0544601763 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2769.2413592873 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 -0.0529423686 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2775.1838533276 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 -0.0536145711 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.3007650690 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 -0.0535800793 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2776.7739956881 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 -0.0536728571 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.6051114185 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 -0.0537671520 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2777.7312359282 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 -0.0537715179 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2778.1517563688 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 -0.0537922178 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2779.6005769427 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 -0.0538883459 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2783.2885993679 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 -0.0541568388 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2784.9206998471 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 -0.0542836540 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2785.0200818143 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 -0.0542946120 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.7745264679 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 -0.0545118880 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.0779192791 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 -0.0543637252 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2786.3122172085 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 -0.0543823723 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.1425184932 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 -0.0544473051 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.15166427766 -2653.30075303653 -0.149088758868 -2653.65740561860 -0.356652582074 -2653.72287388380 -0.065468265193 -2653.76818925273 -0.045315368936 -2653.76956219223 -0.001372939492 -2653.76986099513 -0.000298802908 -2653.76989039919 -0.000029404051 -2653.76989269881 -0.000002299623 -2653.76989320778 -0.000000508977 -2653.76989324549 -0.000000037709 -2653.76989324883 -0.000000003334 -2653.76989324943 -0.000000000603 -2653.76989324943 -0.000000000003 -2653.76989324962 -0.000000000183 -2653.76989324946 0.000000000160 -2653.76989324925 0.000000000205 -2653.76989325 17 2.647037208791e+03 -1.176175096622e+04 3.710573137605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.33407705e-01 1.20696044e-01 -7.83540370e-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 0.004559173 0.006972193 0.012173222 -0.002617592 -0.006885111 -0.012652650 0.007199134 -0.012595620 -0.002540922 0.000888250 0.011924092 0.004554530 0.002848236 -0.011274003 0.002898647 -0.007180554 -0.005079344 0.001380199 0.007108524 0.011613562 0.013402631 -0.004082525 0.004467623 -0.014512273 0.004863718 -0.005095451 0.004825124 -0.006736183 -0.001244395 0.003392400 0.002792024 0.004373849 0.001458057 -0.001802728 0.000807922 0.001523513 -0.001046479 -0.002918437 0.004016610 0.001290997 0.004726277 -0.001076718 0.000351873 -0.000506639 -0.002015360 -0.001706091 -0.004921582 0.001609012 0.000993830 0.003782533 -0.003995076 -0.004054476 -0.015365702 -0.005508426 -0.000488828 -0.004156703 -0.003366838 -0.004287560 -0.000195914 -0.004185161 0.001525612 0.002880759 0.005558184 0.003914486 -0.001512826 0.003383519 -0.002261479 -0.001925692 -0.004869846 -0.003278726 0.005528046 0.001243720 0.001033330 0.017001477 -0.006146860 0.000083809 0.000586477 0.000384824 -0.000482533 -0.000665763 -0.000299799 -0.000044648 0.001231714 -0.000127071 0.000671329 -0.000695786 0.000071499 0.000082426 -0.000434761 0.001042401 0.000160293 0.000584201 0.000119492 -0.000296807 -0.001011789 -0.000575005 0.000062693 0.000034227 -0.001189507 -0.000045008 -0.000108767 0.000656639 -0.000591400 0.000645014 -0.000167831 0.000408847 -0.000230290 0.000328702 0.000099597 -0.000955651 -0.000713416 0.000065437 0.000620259 -0.000080165 0.017001477 0.004923881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77458088605 -2653.77496099654 -0.000380110486 -2653.77495758457 0.000003411965 -2653.77496642460 -0.000008840027 -2653.77496686607 -0.000000441471 -2653.77496699428 -0.000000128212 -2653.77496700857 -0.000000014286 -2653.77496700944 -0.000000000869 -2653.77496700978 -0.000000000339 -2653.77496700965 0.000000000131 -2653.77496700956 0.000000000089 -2653.77496700954 0.000000000020 -2653.77496701 12 2.646279042587e+03 -1.183462963754e+04 3.747487556756e+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) PT288325.800S Sat Jul 24 03:10:42 2021 2.29521677e-02 -4.16731172e-01 -9.08285080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.774967 5.37E-9 6.974E-6 5.4988644,-1.0136399,-4.4852244,-1.1852573,-2.2101574,1.0916562 C01 [X(C17H13Cl3N4S1)] -0.4382257 0.0337146 0.8977722 -0.000000547 0.000002356 0.000000633 0.000000478 0.000001652 0.000001719 0.000000720 -0.000001123 -0.000001595 -0.000003571 -0.000009794 -0.000004185 -0.000023994 0.000023454 0.000001416 0.000008439 -0.000004238 0.000005334 0.000033522 -0.000013803 0.000001958 0.000024583 0.000002733 0.000006007 0.000002674 -0.000006764 -0.000003843 0.000007554 0.000005703 0.000002512 -0.000006891 0.000007230 0.000003982 -0.000003119 -0.000005139 0.000000545 0.000002595 0.000000260 0.000000935 0.000000270 0.000002791 -0.000000309 -0.000004562 0.000005666 0.000001314 -0.000000199 0.000000128 -0.000000755 0.000002336 0.000003510 0.000001715 0.000004067 0.000000168 -0.000011049 -0.000001523 -0.000003999 -0.000005323 0.000000663 -0.000001326 -0.000002711 -0.000001523 -0.000002147 -0.000003798 0.000001207 0.000000181 0.000001908 -0.000000559 -0.000001860 -0.000000361 -0.000001590 0.000002364 -0.000001535 -0.000037294 -0.000008549 0.000002589 -0.000002022 0.000000264 0.000003011 -0.000000339 -0.000000987 -0.000000722 -0.000000697 -0.000000638 -0.000000114 -0.000002112 -0.000000242 0.000000220 -0.000000008 0.000000264 -0.000000602 0.000001154 0.000001444 0.000001765 0.000000137 0.000000513 -0.000001833 -0.000001389 -0.000001486 -0.000000681 -0.000003092 0.000000689 0.000002543 0.000003704 -0.000000208 -0.000000817 -0.000000593 -0.000000473 -0.000001250 0.000000805 0.000000699 -0.000000826 0.000000716 0.000000706 0.000002205 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-BELVIS10 PAULAPLA Optimization imibenconazole_trans CONF72 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF72/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 1.757 1.7594 1.7558 1.8453 1.7737 1.3582 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.397 1.3979 1.3924 1.0842 1.3921 1.0838 1.4032 1.4035 1.3916 1.0825 1.3917 1.0822 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.3629 121.2846 109.5942 128.7442 123.7195 102.4709 102.8374 110.1698 107.1756 109.316 111.1277 110.2059 108.7745 114.213 102.9097 108.7012 111.6518 110.5947 108.3806 120.2589 113.4435 126.0051 119.3502 122.0961 118.5358 121.1793 119.7359 119.0625 121.1128 119.9907 118.8448 123.5121 118.5191 117.7817 119.0392 120.7718 120.1677 119.0909 120.4409 120.4508 110.1547 122.8861 126.9592 119.9377 118.5544 121.5078 121.4597 118.2258 120.3125 119.4036 119.5676 121.0217 119.0449 120.14 120.8147 119.197 120.5139 120.2867 119.2159 119.789 120.9947 114.9366 121.7097 123.3523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -53.0632 -174.2693 70.9514 -19.7892 154.3641 -174.3076 -0.7718 102.4372 -18.5908 -136.3203 -69.7471 169.2248 51.4953 0.7652 -179.1906 173.6793 -6.2765 172.9169 -0.4489 77.3198 -107.7677 0.5562 -179.0413 -0.391 179.5626 -0.1189 179.4712 -72.8128 100.9429 45.8211 -140.4232 166.4773 -19.767 136.5682 -41.8699 -107.1954 74.3665 13.5749 -164.8632 -178.2498 0.0149 0.2441 178.5088 177.2066 -0.1466 -1.2438 -178.597 1.0125 179.338 -177.2636 1.0619 0.9597 -177.5283 178.3426 -0.1454 -4.4342 175.6551 -179.3817 0.7075 -176.611 2.8851 -1.4047 178.0914 177.711 -1.3112 -0.6248 -179.647 -178.68 0.3405 -0.1922 178.8284 -179.6725 0.091 0.2394 -179.9971 1.137 -179.415 -178.3488 1.0993 179.6846 -0.535 -0.0773 179.7031 179.6385 -0.1406 0.1892 -179.5899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00347 0.00447 0.00769 0.01093 0.01395 0.01654 0.01701 0.01710 0.01749 0.01799 0.01902 0.02128 0.02199 0.02219 0.02343 0.02426 0.02531 0.02556 0.02598 0.02677 0.02854 0.02928 0.02971 0.03053 0.03677 0.03887 0.04100 0.05091 0.05324 0.05782 0.06349 0.07142 0.07221 0.08151 0.08638 0.09138 0.10879 0.11272 0.11331 0.11613 0.11620 0.11642 0.11920 0.12206 0.12625 0.12659 0.13008 0.15162 0.15839 0.15962 0.16197 0.16993 0.17477 0.18065 0.18419 0.18741 0.19212 0.19363 0.19569 0.19985 0.21163 0.21477 0.22726 0.22836 0.23695 0.25334 0.25439 0.25618 0.25752 0.26959 0.28734 0.29412 0.31726 0.32790 0.33105 0.33279 0.34068 0.34430 0.34935 0.35530 0.35618 0.35947 0.36030 0.36163 0.36213 0.36432 0.36572 0.36973 0.37091 0.37764 0.40393 0.41185 0.41277 0.41855 0.42429 0.45020 0.45825 0.46154 0.46311 0.46359 0.47618 0.50563 0.50773 0.50849 0.60146 0.74887 0.89504 Angle between quadratic step and forces= 66.95 degrees. 1 2 0.00024333 0.00000005 0.00000002 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 3.32031 3.32474 3.31804 3.48718 3.35174 2.56657 2.75276 2.55894 2.39706 2.64829 2.49858 2.49372 2.57734 2.88882 2.05894 2.05806 2.85890 2.06644 2.05830 2.63992 2.64168 2.63122 2.04893 2.63078 2.04812 2.65164 2.65221 2.62974 2.04558 2.63002 2.04513 2.03918 2.63152 2.62358 2.04692 2.62551 2.04324 2.63220 2.04497 2.03924 1.75166 2.11682 1.91278 2.24701 2.15931 1.78845 1.79485 1.92283 1.87057 1.90792 1.93954 1.92346 1.89847 1.99339 1.79611 1.89719 1.94869 1.93024 1.89160 2.09891 1.97996 2.19920 2.08305 2.13098 2.06884 2.11498 2.08979 2.07803 2.11382 2.09423 2.07423 2.15569 2.06855 2.05568 2.07763 2.10787 2.09732 2.07853 2.10209 2.10226 1.92256 2.14477 2.21586 2.09331 2.06917 2.12071 2.11987 2.06343 2.09985 2.08399 2.08685 2.11223 2.07772 2.09684 2.10861 2.08038 2.10337 2.09940 2.08071 2.09071 2.11176 2.00602 2.12424 2.15290 -0.92613 -3.04157 1.23834 -0.34539 2.69416 -3.04224 -0.01347 1.78787 -0.32447 -2.37924 -1.21732 2.95353 0.89876 0.01336 -3.12747 3.03128 -0.10955 3.01797 -0.00784 1.34948 -1.88090 0.00971 -3.12486 -0.00682 3.13396 -0.00207 3.13236 -1.27082 1.76179 0.79973 -2.45085 2.90558 -0.34500 2.38356 -0.73077 -1.87091 1.29794 0.23693 -2.87741 -3.11105 0.00026 0.00426 3.11557 3.09284 -0.00256 -0.02171 -3.11711 0.01767 3.13004 -3.09383 0.01853 0.01675 -3.09845 3.11267 -0.00254 -0.07739 3.06576 -3.13080 0.01235 -3.08244 0.05035 -0.02452 3.10828 3.10164 -0.02288 -0.01091 -3.13543 -3.11855 0.00594 -0.00335 3.12114 -3.13588 0.00159 0.00418 -3.14154 0.01984 -3.13138 -3.11277 0.01919 3.13609 -0.00934 -0.00135 3.13641 3.13528 -0.00245 0.00330 -3.13444 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00003 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00003 -0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00005 0.00008 0.00008 -0.00011 -0.00005 -0.00012 0.00022 0.00018 0.00021 0.00018 -0.00024 -0.00021 -0.00024 -0.00011 -0.00003 0.00027 0.00035 -0.00002 -0.00010 0.00026 0.00028 -0.00027 -0.00004 -0.00005 -0.00014 0.00021 -0.00002 0.00021 0.00028 0.00021 0.00028 0.00019 0.00027 -0.00030 -0.00030 -0.00033 -0.00033 -0.00035 -0.00034 -0.00003 -0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00004 -0.00000 -0.00004 -0.00010 -0.00004 -0.00013 -0.00006 0.00006 0.00006 0.00008 0.00008 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00007 0.00006 0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00003 0.00004 -0.00000 -0.00002 -0.00003 -0.00005 0.00001 -0.00001 0.00001 -0.00004 -0.00004 -0.00006 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00003 0.00001 0.00000 -0.00004 -0.00001 0.00001 -0.00003 -0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00005 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00005 0.00008 0.00008 -0.00011 -0.00005 -0.00012 0.00022 0.00018 0.00021 0.00018 -0.00024 -0.00021 -0.00024 -0.00011 -0.00003 0.00027 0.00035 -0.00002 -0.00010 0.00026 0.00028 -0.00027 -0.00004 -0.00005 -0.00014 0.00021 -0.00002 0.00021 0.00028 0.00021 0.00028 0.00019 0.00027 -0.00030 -0.00030 -0.00033 -0.00033 -0.00035 -0.00034 -0.00003 -0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00004 -0.00000 -0.00004 -0.00010 -0.00004 -0.00013 -0.00006 0.00006 0.00006 0.00008 0.00008 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00002 0.00007 0.00006 0.00001 0.00000 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00003 0.00003 0.00004 -0.00000 -0.00002 -0.00003 -0.00005 3.32032 3.32472 3.31805 3.48714 3.35170 2.56651 2.75276 2.55895 2.39706 2.64828 2.49859 2.49371 2.57732 2.88882 2.05895 2.05807 2.85890 2.06644 2.05830 2.63991 2.64169 2.63123 2.04892 2.63077 2.04812 2.65164 2.65221 2.62973 2.04558 2.63003 2.04513 2.03918 2.63151 2.62359 2.04691 2.62551 2.04324 2.63219 2.04497 2.03924 1.75170 2.11685 1.91280 2.24700 2.15928 1.78845 1.79486 1.92285 1.87058 1.90793 1.93950 1.92344 1.89849 1.99336 1.79611 1.89723 1.94868 1.93026 1.89159 2.09895 1.97997 2.19916 2.08308 2.13094 2.06885 2.11497 2.08978 2.07804 2.11381 2.09422 2.07425 2.15565 2.06861 2.05567 2.07763 2.10787 2.09731 2.07853 2.10212 2.10223 1.92255 2.14475 2.21589 2.09327 2.06918 2.12073 2.11987 2.06344 2.09984 2.08398 2.08685 2.11223 2.07771 2.09685 2.10862 2.08038 2.10336 2.09940 2.08071 2.09071 2.11176 2.00602 2.12422 2.15292 -0.92608 -3.04149 1.23842 -0.34549 2.69412 -3.04236 -0.01325 1.78805 -0.32426 -2.37905 -1.21756 2.95332 0.89853 0.01325 -3.12750 3.03155 -0.10919 3.01795 -0.00793 1.34975 -1.88062 0.00943 -3.12490 -0.00688 3.13382 -0.00186 3.13234 -1.27062 1.76207 0.79994 -2.45056 2.90577 -0.34473 2.38326 -0.73107 -1.87125 1.29761 0.23658 -2.87775 -3.11107 0.00025 0.00423 3.11556 3.09287 -0.00254 -0.02168 -3.11708 0.01768 3.13006 -3.09384 0.01853 0.01674 -3.09850 3.11266 -0.00258 -0.07749 3.06572 -3.13093 0.01228 -3.08239 0.05041 -0.02444 3.10836 3.10165 -0.02287 -0.01091 -3.13543 -3.11856 0.00593 -0.00333 3.12117 -3.13580 0.00165 0.00419 -3.14154 0.01981 -3.13139 -3.11281 0.01918 3.13610 -0.00931 -0.00132 3.13645 3.13528 -0.00247 0.00327 -3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001013 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.268382e-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 1.757 1.7594 1.7558 1.8453 1.7737 1.3582 1.4567 1.3541 1.2685 1.4014 1.3222 1.3196 1.3639 1.5287 1.0895 1.0891 1.5129 1.0935 1.0892 1.397 1.3979 1.3924 1.0842 1.3921 1.0838 1.4032 1.4035 1.3916 1.0825 1.3917 1.0822 1.0791 1.3925 1.3883 1.0832 1.3894 1.0812 1.3929 1.0822 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 100.3629 121.2846 109.5942 128.7442 123.7195 102.4709 102.8374 110.1698 107.1756 109.316 111.1277 110.2059 108.7745 114.213 102.9097 108.7012 111.6518 110.5947 108.3806 120.2589 113.4435 126.0051 119.3502 122.0961 118.5358 121.1793 119.7359 119.0625 121.1128 119.9907 118.8448 123.5121 118.5191 117.7817 119.0392 120.7718 120.1677 119.0909 120.4409 120.4508 110.1547 122.8861 126.9592 119.9377 118.5544 121.5078 121.4597 118.2258 120.3125 119.4036 119.5676 121.0217 119.0449 120.14 120.8147 119.197 120.5139 120.2867 119.2159 119.789 120.9947 114.9366 121.7097 123.3523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -53.0632 -174.2693 70.9514 -19.7892 154.3641 -174.3076 -0.7718 102.4372 -18.5908 -136.3203 -69.7471 169.2248 51.4953 0.7652 -179.1906 173.6793 -6.2765 172.9169 -0.4489 77.3198 -107.7677 0.5562 -179.0413 -0.391 179.5626 -0.1189 179.4712 -72.8128 100.9429 45.8211 -140.4232 166.4773 -19.767 136.5682 -41.8699 -107.1954 74.3665 13.5749 -164.8632 -178.2498 0.0149 0.2441 178.5088 177.2066 -0.1466 -1.2438 -178.597 1.0125 179.338 -177.2636 1.0619 0.9597 -177.5283 178.3426 -0.1454 -4.4342 175.6551 -179.3817 0.7075 -176.611 2.8851 -1.4047 178.0914 177.711 -1.3112 -0.6248 -179.647 -178.68 0.3405 -0.1922 178.8284 -179.6725 0.091 0.2394 -179.9971 1.137 -179.415 -178.3488 1.0993 179.6846 -0.535 -0.0773 179.7031 179.6385 -0.1406 0.1892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2787.1425184932 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 -0.0544473051 0.000000 8.703436 0.000000 5.419973 7.608884 0.000000 4.794967 7.009364 8.505831 0.000000 4.893842 6.518251 7.144454 3.269821 0.000000 3.075982 6.032588 5.954830 2.649967 3.341434 0.000000 5.989723 7.192098 8.469355 3.556477 1.358170 4.443685 0.000000 6.814419 5.541395 7.728250 4.802882 2.192367 4.853225 2.264714 0.000000 3.543705 7.141345 6.732327 2.764097 1.456699 2.495150 2.453848 3.608929 0.000000 5.574656 6.061638 8.618085 1.845338 4.487534 2.878652 4.917956 5.520370 4.149376 0.000000 3.394640 6.537969 6.790015 1.773665 2.448376 1.268469 3.369698 4.254352 1.528699 2.780048 0.000000 5.995799 4.550260 8.009449 2.825596 4.357487 2.952991 4.920018 4.866124 4.361720 1.512866 3.132093 0.000000 6.228740 4.018981 7.569652 4.002530 5.345041 3.323734 6.095603 5.745088 5.249483 2.512398 3.956785 1.396988 0.000000 6.584061 4.021000 8.179483 3.215822 3.791627 3.558588 4.177100 3.755366 4.261182 2.547617 3.445916 1.397916 2.402404 0.000000 2.741693 5.966754 4.556280 3.986839 3.713245 1.401414 5.011192 5.036604 2.945960 4.195453 2.355126 3.955185 3.998962 4.383275 0.000000 6.989620 2.726904 7.302679 5.129649 5.796274 4.155578 6.588367 5.742362 5.931563 3.804513 4.848092 2.429893 1.392384 2.785893 4.461064 0.000000 7.294652 2.729265 7.919136 4.531158 4.375825 4.333293 4.839412 3.715800 5.054444 3.827223 4.424213 2.429699 2.784972 1.392147 4.794162 2.422759 0.000000 5.527154 5.473229 6.652781 4.118392 1.354132 3.687617 2.216265 1.319621 2.534695 4.891905 3.184559 4.324712 5.114563 3.516718 3.762088 5.237487 3.659581 0.000000 1.757030 7.220109 4.012799 4.878050 4.445352 2.470688 5.740910 5.969040 3.433479 5.322037 3.199391 5.287972 5.307182 5.751424 1.403187 5.781106 6.177096 4.651259 0.000000 4.031220 4.844035 4.017764 4.829173 4.138311 2.410789 5.439629 4.849513 3.828381 4.712940 3.336518 4.007364 3.770422 4.226765 1.403487 3.777685 4.218485 3.701663 2.403031 0.000000 7.468758 1.759375 7.472115 5.327616 5.354486 4.577394 6.026385 4.817722 5.825706 4.303289 5.025948 2.791287 2.399243 2.399804 4.817491 1.391597 1.391747 4.568004 6.179416 3.988698 0.000000 2.713923 7.527637 2.719321 6.220417 5.368300 3.738788 6.699743 6.620988 4.542694 6.579741 4.502570 6.360492 6.201298 6.733678 2.439361 6.428019 6.928442 5.340680 1.392541 2.785694 6.771806 0.000000 4.539712 5.268755 2.730054 6.175832 5.102468 3.695173 6.428886 5.610875 4.839887 6.090995 4.594782 5.331964 4.940198 5.472399 2.435389 4.693870 5.236787 4.517558 2.782837 1.388340 4.835964 2.421492 0.000000 4.007040 6.658886 1.755833 6.758748 5.637885 4.199257 6.990626 6.447879 5.128811 6.892147 5.056180 6.365424 6.035839 6.602165 2.800459 5.957342 6.516009 5.267690 2.397521 2.398821 6.189176 1.389360 1.392898 0.000000 6.982482 6.625509 8.707437 4.451771 2.090067 5.161370 1.322192 1.363870 3.489346 5.481816 4.266416 5.155825 6.264680 4.108389 5.602431 6.508712 4.439925 2.097931 6.461855 5.714911 5.692674 7.282685 6.610432 7.334489 0.000000 3.806189 8.136794 7.590662 2.877021 2.060692 3.287389 2.511838 4.225834 1.089545 4.557754 2.173647 5.046812 6.047156 4.979358 3.866489 6.847736 5.903847 3.354779 4.146241 4.871669 6.765021 5.279373 5.860477 6.023799 3.766328 0.000000 2.952282 7.348300 5.838284 3.706933 2.087487 2.673757 3.238924 4.020900 1.089080 4.922806 2.161734 5.015808 5.690559 4.967699 2.591158 6.252372 5.578977 2.814126 2.722854 3.486043 6.181246 3.663490 4.254854 4.317735 4.134661 1.771159 0.000000 6.534129 6.579445 9.704792 2.345785 5.170170 3.950614 5.351602 6.060217 4.948733 1.093515 3.699018 2.169177 3.164330 2.976167 5.283181 4.404008 4.273579 5.616929 6.391443 5.775558 4.838447 7.665341 7.153030 7.981894 5.864710 5.209792 5.819853 0.000000 5.206119 6.499668 8.416795 2.424984 5.142905 2.812466 5.726190 6.356330 4.540865 1.089204 3.041682 2.152762 2.601683 3.425825 4.071395 3.986339 4.569765 5.574801 5.058615 4.700851 4.776963 6.309404 6.023697 6.708003 6.384843 4.941974 5.162437 1.770110 0.000000 6.086828 4.866047 7.671213 4.294668 6.022068 3.474188 6.825625 6.673614 5.686826 2.702753 4.265059 2.151680 1.084245 3.388158 4.148612 2.140332 3.868793 5.928014 5.304285 4.093423 3.378415 6.205662 5.203561 6.152290 7.137966 6.422421 6.066034 3.333879 2.343260 0.000000 6.724906 4.866250 8.718373 2.886611 3.307174 3.870551 3.378228 3.283236 3.947512 2.764870 3.385953 2.154874 3.389299 1.083816 4.794329 3.869443 2.137421 3.243392 6.077712 4.825300 3.377181 7.129845 6.081124 7.116692 3.318756 4.500785 4.802847 3.012140 3.793171 4.290854 0.000000 7.425140 2.862310 7.218932 6.059667 6.722875 4.819128 7.591596 6.665186 6.777896 4.668690 5.673600 3.412119 2.157019 3.868327 4.930326 1.082474 3.401204 6.115836 6.138379 4.123406 2.149951 6.622460 4.802136 6.035970 7.509688 7.721681 6.986803 5.265913 4.661706 2.473011 4.951789 0.000000 7.916459 2.871204 8.280325 5.138325 4.414518 5.079224 4.703279 3.223562 5.360713 4.698002 5.012312 3.409517 3.866910 2.153131 5.445401 3.402812 1.082236 3.526720 6.775971 4.811403 2.152875 7.451573 5.700707 6.973284 4.023157 6.177040 5.877731 5.070756 5.525807 4.950460 2.463391 4.293545 0.000000 5.204531 4.958221 5.659415 4.519407 2.141239 3.412672 3.242757 2.148990 2.863125 5.039125 3.288298 4.306562 4.815649 3.662260 3.143035 4.782257 3.586465 1.079087 4.043429 2.807294 4.187541 4.561014 3.488995 4.310343 3.156651 3.854896 2.825695 5.891296 5.574332 5.583999 3.704544 5.536817 3.581976 0.000000 4.881024 3.845687 4.878815 4.632080 4.107497 2.600253 5.287631 4.470992 4.069819 4.250743 3.425363 3.266759 2.976139 3.369699 2.140336 2.803661 3.203876 3.502226 3.379974 1.083181 2.906271 3.868597 2.149135 3.385504 5.394682 5.133430 3.988423 5.245193 4.383727 3.508152 4.095236 3.262253 3.851472 2.677821 0.000000 2.841170 8.587625 2.864636 6.986209 6.128034 4.615810 7.417706 7.479479 5.209324 7.457237 5.289858 7.353587 7.211810 7.757304 3.415418 7.481796 7.994409 6.203451 2.149484 3.866912 7.852322 1.081237 3.403502 2.153710 8.072107 5.801216 4.254409 8.528966 7.127865 7.147403 8.105603 7.644349 8.502322 5.479601 4.949745 0.000000 5.621814 4.743688 2.872091 6.924250 5.718232 4.559990 6.987263 5.839731 5.671247 6.688612 5.436328 5.730216 5.211348 5.741161 3.415391 4.670917 5.242214 4.914658 3.864981 2.150400 4.674749 3.400259 1.082152 2.152113 6.978124 6.725550 5.144436 7.707817 6.682828 5.556453 6.421420 4.645684 5.614029 3.842199 2.484567 4.296014 0.000000 8.001074 7.190928 9.730372 5.166364 3.130495 6.164166 2.100617 2.154755 4.475846 6.169160 5.225500 5.868296 7.026298 4.734599 6.666807 7.243343 5.021237 3.138707 7.535129 6.754953 6.340512 8.357373 7.642613 8.391739 1.079120 4.608493 5.157646 6.396502 7.137995 7.931938 3.845554 8.262815 4.463322 4.168729 6.372618 9.135812 7.955817 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824147 0.1394627 0.1085348 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77496700967 -2653.77496700962 0.000000000053 -2653.77496701 2 2.646279042464e+03 -1.183462963759e+04 3.747487556933e+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= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.96% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 3.79D+02 5.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 1.25D+02 1.42D+00. 114 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 1.46D+00 8.28D-02. 114 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 9.07D-03 6.84D-03. 114 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.35D-05 3.70D-04. 114 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 6.97D-08 2.00D-05. 68 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.06D-10 9.21D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.48D-13 2.39D-08. 1 vectors produced by pass 8 Test12= 5.81D-14 1.00D-09 XBig12= 2.35D-16 1.65D-09. 1 vectors produced by pass 9 Test12= 5.81D-14 1.00D-09 XBig12= 6.01D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 757 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.113 25.229 310.225 -4.308 26.909 227.223 434.885 45.071 519.797 -16.989 55.338 375.375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126374.500S Sat Jul 24 05:23:17 2021 2.29522057e-02 -4.16731110e-01 -9.08284853e-01 2.95113227e+02 2.52287901e+01 3.10224659e+02 -4.30812350e+00 2.69085024e+01 2.27222893e+02 -0.0029 -0.0020 -0.0018 1.0674 2.4509 4.1200 14.2146 21.0299 28.2955 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1150 21.0065 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0.000000513 -0.000001832 -0.000001391 -0.000001487 -0.000000678 -0.000003093 0.000000688 0.000002543 0.000003702 -0.000000207 -0.000000820 -0.000000593 -0.000000473 -0.000001250 0.000000804 0.000000699 -0.000000828 0.000000717 0.000000705 0.000002205 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF72 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 2787.1425184932 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 -0.0544473051 0.000000 8.703436 0.000000 5.419973 7.608884 0.000000 4.794967 7.009364 8.505831 0.000000 4.893842 6.518251 7.144454 3.269821 0.000000 3.075982 6.032588 5.954830 2.649967 3.341434 0.000000 5.989723 7.192098 8.469355 3.556477 1.358170 4.443685 0.000000 6.814419 5.541395 7.728250 4.802882 2.192367 4.853225 2.264714 0.000000 3.543705 7.141345 6.732327 2.764097 1.456699 2.495150 2.453848 3.608929 0.000000 5.574656 6.061638 8.618085 1.845338 4.487534 2.878652 4.917956 5.520370 4.149376 0.000000 3.394640 6.537969 6.790015 1.773665 2.448376 1.268469 3.369698 4.254352 1.528699 2.780048 0.000000 5.995799 4.550260 8.009449 2.825596 4.357487 2.952991 4.920018 4.866124 4.361720 1.512866 3.132093 0.000000 6.228740 4.018981 7.569652 4.002530 5.345041 3.323734 6.095603 5.745088 5.249483 2.512398 3.956785 1.396988 0.000000 6.584061 4.021000 8.179483 3.215822 3.791627 3.558588 4.177100 3.755366 4.261182 2.547617 3.445916 1.397916 2.402404 0.000000 2.741693 5.966754 4.556280 3.986839 3.713245 1.401414 5.011192 5.036604 2.945960 4.195453 2.355126 3.955185 3.998962 4.383275 0.000000 6.989620 2.726904 7.302679 5.129649 5.796274 4.155578 6.588367 5.742362 5.931563 3.804513 4.848092 2.429893 1.392384 2.785893 4.461064 0.000000 7.294652 2.729265 7.919136 4.531158 4.375825 4.333293 4.839412 3.715800 5.054444 3.827223 4.424213 2.429699 2.784972 1.392147 4.794162 2.422759 0.000000 5.527154 5.473229 6.652781 4.118392 1.354132 3.687617 2.216265 1.319621 2.534695 4.891905 3.184559 4.324712 5.114563 3.516718 3.762088 5.237487 3.659581 0.000000 1.757030 7.220109 4.012799 4.878050 4.445352 2.470688 5.740910 5.969040 3.433479 5.322037 3.199391 5.287972 5.307182 5.751424 1.403187 5.781106 6.177096 4.651259 0.000000 4.031220 4.844035 4.017764 4.829173 4.138311 2.410789 5.439629 4.849513 3.828381 4.712940 3.336518 4.007364 3.770422 4.226765 1.403487 3.777685 4.218485 3.701663 2.403031 0.000000 7.468758 1.759375 7.472115 5.327616 5.354486 4.577394 6.026385 4.817722 5.825706 4.303289 5.025948 2.791287 2.399243 2.399804 4.817491 1.391597 1.391747 4.568004 6.179416 3.988698 0.000000 2.713923 7.527637 2.719321 6.220417 5.368300 3.738788 6.699743 6.620988 4.542694 6.579741 4.502570 6.360492 6.201298 6.733678 2.439361 6.428019 6.928442 5.340680 1.392541 2.785694 6.771806 0.000000 4.539712 5.268755 2.730054 6.175832 5.102468 3.695173 6.428886 5.610875 4.839887 6.090995 4.594782 5.331964 4.940198 5.472399 2.435389 4.693870 5.236787 4.517558 2.782837 1.388340 4.835964 2.421492 0.000000 4.007040 6.658886 1.755833 6.758748 5.637885 4.199257 6.990626 6.447879 5.128811 6.892147 5.056180 6.365424 6.035839 6.602165 2.800459 5.957342 6.516009 5.267690 2.397521 2.398821 6.189176 1.389360 1.392898 0.000000 6.982482 6.625509 8.707437 4.451771 2.090067 5.161370 1.322192 1.363870 3.489346 5.481816 4.266416 5.155825 6.264680 4.108389 5.602431 6.508712 4.439925 2.097931 6.461855 5.714911 5.692674 7.282685 6.610432 7.334489 0.000000 3.806189 8.136794 7.590662 2.877021 2.060692 3.287389 2.511838 4.225834 1.089545 4.557754 2.173647 5.046812 6.047156 4.979358 3.866489 6.847736 5.903847 3.354779 4.146241 4.871669 6.765021 5.279373 5.860477 6.023799 3.766328 0.000000 2.952282 7.348300 5.838284 3.706933 2.087487 2.673757 3.238924 4.020900 1.089080 4.922806 2.161734 5.015808 5.690559 4.967699 2.591158 6.252372 5.578977 2.814126 2.722854 3.486043 6.181246 3.663490 4.254854 4.317735 4.134661 1.771159 0.000000 6.534129 6.579445 9.704792 2.345785 5.170170 3.950614 5.351602 6.060217 4.948733 1.093515 3.699018 2.169177 3.164330 2.976167 5.283181 4.404008 4.273579 5.616929 6.391443 5.775558 4.838447 7.665341 7.153030 7.981894 5.864710 5.209792 5.819853 0.000000 5.206119 6.499668 8.416795 2.424984 5.142905 2.812466 5.726190 6.356330 4.540865 1.089204 3.041682 2.152762 2.601683 3.425825 4.071395 3.986339 4.569765 5.574801 5.058615 4.700851 4.776963 6.309404 6.023697 6.708003 6.384843 4.941974 5.162437 1.770110 0.000000 6.086828 4.866047 7.671213 4.294668 6.022068 3.474188 6.825625 6.673614 5.686826 2.702753 4.265059 2.151680 1.084245 3.388158 4.148612 2.140332 3.868793 5.928014 5.304285 4.093423 3.378415 6.205662 5.203561 6.152290 7.137966 6.422421 6.066034 3.333879 2.343260 0.000000 6.724906 4.866250 8.718373 2.886611 3.307174 3.870551 3.378228 3.283236 3.947512 2.764870 3.385953 2.154874 3.389299 1.083816 4.794329 3.869443 2.137421 3.243392 6.077712 4.825300 3.377181 7.129845 6.081124 7.116692 3.318756 4.500785 4.802847 3.012140 3.793171 4.290854 0.000000 7.425140 2.862310 7.218932 6.059667 6.722875 4.819128 7.591596 6.665186 6.777896 4.668690 5.673600 3.412119 2.157019 3.868327 4.930326 1.082474 3.401204 6.115836 6.138379 4.123406 2.149951 6.622460 4.802136 6.035970 7.509688 7.721681 6.986803 5.265913 4.661706 2.473011 4.951789 0.000000 7.916459 2.871204 8.280325 5.138325 4.414518 5.079224 4.703279 3.223562 5.360713 4.698002 5.012312 3.409517 3.866910 2.153131 5.445401 3.402812 1.082236 3.526720 6.775971 4.811403 2.152875 7.451573 5.700707 6.973284 4.023157 6.177040 5.877731 5.070756 5.525807 4.950460 2.463391 4.293545 0.000000 5.204531 4.958221 5.659415 4.519407 2.141239 3.412672 3.242757 2.148990 2.863125 5.039125 3.288298 4.306562 4.815649 3.662260 3.143035 4.782257 3.586465 1.079087 4.043429 2.807294 4.187541 4.561014 3.488995 4.310343 3.156651 3.854896 2.825695 5.891296 5.574332 5.583999 3.704544 5.536817 3.581976 0.000000 4.881024 3.845687 4.878815 4.632080 4.107497 2.600253 5.287631 4.470992 4.069819 4.250743 3.425363 3.266759 2.976139 3.369699 2.140336 2.803661 3.203876 3.502226 3.379974 1.083181 2.906271 3.868597 2.149135 3.385504 5.394682 5.133430 3.988423 5.245193 4.383727 3.508152 4.095236 3.262253 3.851472 2.677821 0.000000 2.841170 8.587625 2.864636 6.986209 6.128034 4.615810 7.417706 7.479479 5.209324 7.457237 5.289858 7.353587 7.211810 7.757304 3.415418 7.481796 7.994409 6.203451 2.149484 3.866912 7.852322 1.081237 3.403502 2.153710 8.072107 5.801216 4.254409 8.528966 7.127865 7.147403 8.105603 7.644349 8.502322 5.479601 4.949745 0.000000 5.621814 4.743688 2.872091 6.924250 5.718232 4.559990 6.987263 5.839731 5.671247 6.688612 5.436328 5.730216 5.211348 5.741161 3.415391 4.670917 5.242214 4.914658 3.864981 2.150400 4.674749 3.400259 1.082152 2.152113 6.978124 6.725550 5.144436 7.707817 6.682828 5.556453 6.421420 4.645684 5.614029 3.842199 2.484567 4.296014 0.000000 8.001074 7.190928 9.730372 5.166364 3.130495 6.164166 2.100617 2.154755 4.475846 6.169160 5.225500 5.868296 7.026298 4.734599 6.666807 7.243343 5.021237 3.138707 7.535129 6.754953 6.340512 8.357373 7.642613 8.391739 1.079120 4.608493 5.157646 6.396502 7.137995 7.931938 3.845554 8.262815 4.463322 4.168729 6.372618 9.135812 7.955817 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824147 0.1394627 0.1085348 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77496700952 -2653.77496700950 0.000000000022 -2653.77496701 2 2.646279042478e+03 -1.183462963747e+04 3.747487556792e+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. PT1473.500S Sat Jul 24 05:24:50 2021 GINC-BELVIS10 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774967 RMSD=6.829e-10 Dipole=-0.4382256,0.0337146,0.8977721 Quadrupole=5.4988641,-1.0136397,-4.4852244,-1.1852576,-2.2101558,1.0916557 PG=C01 [X(C17H13Cl3N4S1)] 0 2.0696271898 -0.7924951574 3.4046896019 0 -2.8660274381 -0.9895387715 -3.7612218719 0 2.8116458461 -4.6833042272 -0.2949209193 0 -0.8681871389 2.6730115782 1.8713215013 0 1.5442942153 2.3478235195 -0.3117758307 0 -0.1727498879 0.1405707274 1.5171517006 0 1.5447383222 3.6872728961 -0.536497467 0 1.1918701327 2.5547779519 -2.4657122861 0 1.6213323577 1.8073572297 1.0387551456 0 -2.4918987769 1.8446006309 1.5839759559 0 0.2405854943 1.3396682479 1.4988906726 0 -2.618783831 1.1806191064 0.2305389593 0 -3.1900704523 -0.0911834045 0.1426430671 0 -2.152371048 1.785549074 -0.9402245576 0 0.5959966957 -0.9537692264 1.0983319768 0 -3.2927755184 -0.7524804547 -1.0783695523 0 -2.2275961513 1.1316947005 -2.1669635194 0 1.3221048633 1.6921811905 -1.4755787994 0 1.6187035316 -1.5235045116 1.8718985456 0 0.263632975 -1.5822551639 -0.1117572371 0 -2.7961344987 -0.1373668268 -2.2235882359 0 2.2971030781 -2.6655605193 1.4539826861 0 0.9392399716 -2.7130206067 -0.550406867 0 1.9534861417 -3.2480231823 0.2403159654 0 1.3372753479 3.7580944588 -1.8403894227 0 2.001655467 2.6006237535 1.6815537279 0 2.3246518856 0.9759787237 1.054491785 0 -3.2077286362 2.6629920984 1.7005871701 0 -2.6619834845 1.1231901391 2.3821013711 0 -3.5361248931 -0.5885999209 1.041759174 0 -1.6843844527 2.7621223559 -0.8960609677 0 -3.7269947429 -1.7422931234 -1.1373098163 0 -1.8271355468 1.5936326536 -3.0599803465 0 1.2659702012 0.6165193332 -1.5406067438 0 -0.5459155904 -1.166765274 -0.6993631551 0 3.0816846247 -3.0860728911 2.0677202315 0 0.6765156612 -3.1798664627 -1.490664197 0 1.2955978216 4.7043144123 -2.3575271388 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF72 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 2787.1425184932 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 -0.0544473051 0.000000 8.703436 0.000000 5.419973 7.608884 0.000000 4.794967 7.009364 8.505831 0.000000 4.893842 6.518251 7.144454 3.269821 0.000000 3.075982 6.032588 5.954830 2.649967 3.341434 0.000000 5.989723 7.192098 8.469355 3.556477 1.358170 4.443685 0.000000 6.814419 5.541395 7.728250 4.802882 2.192367 4.853225 2.264714 0.000000 3.543705 7.141345 6.732327 2.764097 1.456699 2.495150 2.453848 3.608929 0.000000 5.574656 6.061638 8.618085 1.845338 4.487534 2.878652 4.917956 5.520370 4.149376 0.000000 3.394640 6.537969 6.790015 1.773665 2.448376 1.268469 3.369698 4.254352 1.528699 2.780048 0.000000 5.995799 4.550260 8.009449 2.825596 4.357487 2.952991 4.920018 4.866124 4.361720 1.512866 3.132093 0.000000 6.228740 4.018981 7.569652 4.002530 5.345041 3.323734 6.095603 5.745088 5.249483 2.512398 3.956785 1.396988 0.000000 6.584061 4.021000 8.179483 3.215822 3.791627 3.558588 4.177100 3.755366 4.261182 2.547617 3.445916 1.397916 2.402404 0.000000 2.741693 5.966754 4.556280 3.986839 3.713245 1.401414 5.011192 5.036604 2.945960 4.195453 2.355126 3.955185 3.998962 4.383275 0.000000 6.989620 2.726904 7.302679 5.129649 5.796274 4.155578 6.588367 5.742362 5.931563 3.804513 4.848092 2.429893 1.392384 2.785893 4.461064 0.000000 7.294652 2.729265 7.919136 4.531158 4.375825 4.333293 4.839412 3.715800 5.054444 3.827223 4.424213 2.429699 2.784972 1.392147 4.794162 2.422759 0.000000 5.527154 5.473229 6.652781 4.118392 1.354132 3.687617 2.216265 1.319621 2.534695 4.891905 3.184559 4.324712 5.114563 3.516718 3.762088 5.237487 3.659581 0.000000 1.757030 7.220109 4.012799 4.878050 4.445352 2.470688 5.740910 5.969040 3.433479 5.322037 3.199391 5.287972 5.307182 5.751424 1.403187 5.781106 6.177096 4.651259 0.000000 4.031220 4.844035 4.017764 4.829173 4.138311 2.410789 5.439629 4.849513 3.828381 4.712940 3.336518 4.007364 3.770422 4.226765 1.403487 3.777685 4.218485 3.701663 2.403031 0.000000 7.468758 1.759375 7.472115 5.327616 5.354486 4.577394 6.026385 4.817722 5.825706 4.303289 5.025948 2.791287 2.399243 2.399804 4.817491 1.391597 1.391747 4.568004 6.179416 3.988698 0.000000 2.713923 7.527637 2.719321 6.220417 5.368300 3.738788 6.699743 6.620988 4.542694 6.579741 4.502570 6.360492 6.201298 6.733678 2.439361 6.428019 6.928442 5.340680 1.392541 2.785694 6.771806 0.000000 4.539712 5.268755 2.730054 6.175832 5.102468 3.695173 6.428886 5.610875 4.839887 6.090995 4.594782 5.331964 4.940198 5.472399 2.435389 4.693870 5.236787 4.517558 2.782837 1.388340 4.835964 2.421492 0.000000 4.007040 6.658886 1.755833 6.758748 5.637885 4.199257 6.990626 6.447879 5.128811 6.892147 5.056180 6.365424 6.035839 6.602165 2.800459 5.957342 6.516009 5.267690 2.397521 2.398821 6.189176 1.389360 1.392898 0.000000 6.982482 6.625509 8.707437 4.451771 2.090067 5.161370 1.322192 1.363870 3.489346 5.481816 4.266416 5.155825 6.264680 4.108389 5.602431 6.508712 4.439925 2.097931 6.461855 5.714911 5.692674 7.282685 6.610432 7.334489 0.000000 3.806189 8.136794 7.590662 2.877021 2.060692 3.287389 2.511838 4.225834 1.089545 4.557754 2.173647 5.046812 6.047156 4.979358 3.866489 6.847736 5.903847 3.354779 4.146241 4.871669 6.765021 5.279373 5.860477 6.023799 3.766328 0.000000 2.952282 7.348300 5.838284 3.706933 2.087487 2.673757 3.238924 4.020900 1.089080 4.922806 2.161734 5.015808 5.690559 4.967699 2.591158 6.252372 5.578977 2.814126 2.722854 3.486043 6.181246 3.663490 4.254854 4.317735 4.134661 1.771159 0.000000 6.534129 6.579445 9.704792 2.345785 5.170170 3.950614 5.351602 6.060217 4.948733 1.093515 3.699018 2.169177 3.164330 2.976167 5.283181 4.404008 4.273579 5.616929 6.391443 5.775558 4.838447 7.665341 7.153030 7.981894 5.864710 5.209792 5.819853 0.000000 5.206119 6.499668 8.416795 2.424984 5.142905 2.812466 5.726190 6.356330 4.540865 1.089204 3.041682 2.152762 2.601683 3.425825 4.071395 3.986339 4.569765 5.574801 5.058615 4.700851 4.776963 6.309404 6.023697 6.708003 6.384843 4.941974 5.162437 1.770110 0.000000 6.086828 4.866047 7.671213 4.294668 6.022068 3.474188 6.825625 6.673614 5.686826 2.702753 4.265059 2.151680 1.084245 3.388158 4.148612 2.140332 3.868793 5.928014 5.304285 4.093423 3.378415 6.205662 5.203561 6.152290 7.137966 6.422421 6.066034 3.333879 2.343260 0.000000 6.724906 4.866250 8.718373 2.886611 3.307174 3.870551 3.378228 3.283236 3.947512 2.764870 3.385953 2.154874 3.389299 1.083816 4.794329 3.869443 2.137421 3.243392 6.077712 4.825300 3.377181 7.129845 6.081124 7.116692 3.318756 4.500785 4.802847 3.012140 3.793171 4.290854 0.000000 7.425140 2.862310 7.218932 6.059667 6.722875 4.819128 7.591596 6.665186 6.777896 4.668690 5.673600 3.412119 2.157019 3.868327 4.930326 1.082474 3.401204 6.115836 6.138379 4.123406 2.149951 6.622460 4.802136 6.035970 7.509688 7.721681 6.986803 5.265913 4.661706 2.473011 4.951789 0.000000 7.916459 2.871204 8.280325 5.138325 4.414518 5.079224 4.703279 3.223562 5.360713 4.698002 5.012312 3.409517 3.866910 2.153131 5.445401 3.402812 1.082236 3.526720 6.775971 4.811403 2.152875 7.451573 5.700707 6.973284 4.023157 6.177040 5.877731 5.070756 5.525807 4.950460 2.463391 4.293545 0.000000 5.204531 4.958221 5.659415 4.519407 2.141239 3.412672 3.242757 2.148990 2.863125 5.039125 3.288298 4.306562 4.815649 3.662260 3.143035 4.782257 3.586465 1.079087 4.043429 2.807294 4.187541 4.561014 3.488995 4.310343 3.156651 3.854896 2.825695 5.891296 5.574332 5.583999 3.704544 5.536817 3.581976 0.000000 4.881024 3.845687 4.878815 4.632080 4.107497 2.600253 5.287631 4.470992 4.069819 4.250743 3.425363 3.266759 2.976139 3.369699 2.140336 2.803661 3.203876 3.502226 3.379974 1.083181 2.906271 3.868597 2.149135 3.385504 5.394682 5.133430 3.988423 5.245193 4.383727 3.508152 4.095236 3.262253 3.851472 2.677821 0.000000 2.841170 8.587625 2.864636 6.986209 6.128034 4.615810 7.417706 7.479479 5.209324 7.457237 5.289858 7.353587 7.211810 7.757304 3.415418 7.481796 7.994409 6.203451 2.149484 3.866912 7.852322 1.081237 3.403502 2.153710 8.072107 5.801216 4.254409 8.528966 7.127865 7.147403 8.105603 7.644349 8.502322 5.479601 4.949745 0.000000 5.621814 4.743688 2.872091 6.924250 5.718232 4.559990 6.987263 5.839731 5.671247 6.688612 5.436328 5.730216 5.211348 5.741161 3.415391 4.670917 5.242214 4.914658 3.864981 2.150400 4.674749 3.400259 1.082152 2.152113 6.978124 6.725550 5.144436 7.707817 6.682828 5.556453 6.421420 4.645684 5.614029 3.842199 2.484567 4.296014 0.000000 8.001074 7.190928 9.730372 5.166364 3.130495 6.164166 2.100617 2.154755 4.475846 6.169160 5.225500 5.868296 7.026298 4.734599 6.666807 7.243343 5.021237 3.138707 7.535129 6.754953 6.340512 8.357373 7.642613 8.391739 1.079120 4.608493 5.157646 6.396502 7.137995 7.931938 3.845554 8.262815 4.463322 4.168729 6.372618 9.135812 7.955817 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824147 0.1394627 0.1085348 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= 1.02D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 5.37D-07 NBFU= 658 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77496700952 -2653.77496701 1 2.646279042480e+03 -1.183462963762e+04 3.747487556940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9820 311.36 0.0447 0.000 105 106 0.67620 -2653.62862995 2 Singlet-A 4.5732 271.11 0.0274 0.000 101 106 0.13262 102 106 0.13209 105 107 0.63380 3 Singlet-A 4.6111 268.88 0.0201 0.000 103 106 0.16603 104 106 0.65959 4 Singlet-A 4.7162 262.89 0.1018 0.000 103 106 0.63545 104 106 -0.17806 105 109 0.14551 5 Singlet-A 4.9340 251.28 0.0142 0.000 102 106 0.12781 104 109 -0.14173 104 110 0.12178 105 108 0.53520 105 110 -0.29527 6 Singlet-A 5.0101 247.47 0.0117 0.000 102 106 0.13034 103 106 -0.13146 104 108 -0.15260 104 110 0.10770 105 108 -0.23462 105 109 0.50367 105 110 -0.23287 7 Singlet-A 5.0992 243.15 0.0230 0.000 101 106 0.31884 102 106 0.20561 104 107 0.48384 105 107 -0.17674 105 110 0.24967 8 Singlet-A 5.1136 242.46 0.0575 0.000 101 106 0.34249 102 106 -0.27242 104 107 -0.20530 104 110 -0.12770 105 108 0.26880 105 109 0.35347 9 Singlet-A 5.1605 240.26 0.0090 0.000 100 106 0.13820 101 106 -0.29501 103 107 0.48603 103 108 -0.19698 104 107 0.13764 104 110 -0.13378 105 109 0.18478 10 Singlet-A 5.1674 239.93 0.0227 0.000 102 106 0.36124 104 107 -0.34655 104 108 -0.13614 104 109 -0.10573 104 110 0.10810 105 110 0.37607 PT58201.800S Sat Jul 24 06:25:30 2021 GINC-BELVIS10 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.774967 RMSD=6.152e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 2.0696271898 -0.7924951574 3.4046896019 0 -2.8660274381 -0.9895387715 -3.7612218719 0 2.8116458461 -4.6833042272 -0.2949209193 0 -0.8681871389 2.6730115782 1.8713215013 0 1.5442942153 2.3478235195 -0.3117758307 0 -0.1727498879 0.1405707274 1.5171517006 0 1.5447383222 3.6872728961 -0.536497467 0 1.1918701327 2.5547779519 -2.4657122861 0 1.6213323577 1.8073572297 1.0387551456 0 -2.4918987769 1.8446006309 1.5839759559 0 0.2405854943 1.3396682479 1.4988906726 0 -2.618783831 1.1806191064 0.2305389593 0 -3.1900704523 -0.0911834045 0.1426430671 0 -2.152371048 1.785549074 -0.9402245576 0 0.5959966957 -0.9537692264 1.0983319768 0 -3.2927755184 -0.7524804547 -1.0783695523 0 -2.2275961513 1.1316947005 -2.1669635194 0 1.3221048633 1.6921811905 -1.4755787994 0 1.6187035316 -1.5235045116 1.8718985456 0 0.263632975 -1.5822551639 -0.1117572371 0 -2.7961344987 -0.1373668268 -2.2235882359 0 2.2971030781 -2.6655605193 1.4539826861 0 0.9392399716 -2.7130206067 -0.550406867 0 1.9534861417 -3.2480231823 0.2403159654 0 1.3372753479 3.7580944588 -1.8403894227 0 2.001655467 2.6006237535 1.6815537279 0 2.3246518856 0.9759787237 1.054491785 0 -3.2077286362 2.6629920984 1.7005871701 0 -2.6619834845 1.1231901391 2.3821013711 0 -3.5361248931 -0.5885999209 1.041759174 0 -1.6843844527 2.7621223559 -0.8960609677 0 -3.7269947429 -1.7422931234 -1.1373098163 0 -1.8271355468 1.5936326536 -3.0599803465 0 1.2659702012 0.6165193332 -1.5406067438 0 -0.5459155904 -1.166765274 -0.6993631551 0 3.0816846247 -3.0860728911 2.0677202315 0 0.6765156612 -3.1798664627 -1.490664197 0 1.2955978216 4.7043144123 -2.3575271388 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF72 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 2787.1425184932 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 -0.0544473051 0.000000 8.703436 0.000000 5.419973 7.608884 0.000000 4.794967 7.009364 8.505831 0.000000 4.893842 6.518251 7.144454 3.269821 0.000000 3.075982 6.032588 5.954830 2.649967 3.341434 0.000000 5.989723 7.192098 8.469355 3.556477 1.358170 4.443685 0.000000 6.814419 5.541395 7.728250 4.802882 2.192367 4.853225 2.264714 0.000000 3.543705 7.141345 6.732327 2.764097 1.456699 2.495150 2.453848 3.608929 0.000000 5.574656 6.061638 8.618085 1.845338 4.487534 2.878652 4.917956 5.520370 4.149376 0.000000 3.394640 6.537969 6.790015 1.773665 2.448376 1.268469 3.369698 4.254352 1.528699 2.780048 0.000000 5.995799 4.550260 8.009449 2.825596 4.357487 2.952991 4.920018 4.866124 4.361720 1.512866 3.132093 0.000000 6.228740 4.018981 7.569652 4.002530 5.345041 3.323734 6.095603 5.745088 5.249483 2.512398 3.956785 1.396988 0.000000 6.584061 4.021000 8.179483 3.215822 3.791627 3.558588 4.177100 3.755366 4.261182 2.547617 3.445916 1.397916 2.402404 0.000000 2.741693 5.966754 4.556280 3.986839 3.713245 1.401414 5.011192 5.036604 2.945960 4.195453 2.355126 3.955185 3.998962 4.383275 0.000000 6.989620 2.726904 7.302679 5.129649 5.796274 4.155578 6.588367 5.742362 5.931563 3.804513 4.848092 2.429893 1.392384 2.785893 4.461064 0.000000 7.294652 2.729265 7.919136 4.531158 4.375825 4.333293 4.839412 3.715800 5.054444 3.827223 4.424213 2.429699 2.784972 1.392147 4.794162 2.422759 0.000000 5.527154 5.473229 6.652781 4.118392 1.354132 3.687617 2.216265 1.319621 2.534695 4.891905 3.184559 4.324712 5.114563 3.516718 3.762088 5.237487 3.659581 0.000000 1.757030 7.220109 4.012799 4.878050 4.445352 2.470688 5.740910 5.969040 3.433479 5.322037 3.199391 5.287972 5.307182 5.751424 1.403187 5.781106 6.177096 4.651259 0.000000 4.031220 4.844035 4.017764 4.829173 4.138311 2.410789 5.439629 4.849513 3.828381 4.712940 3.336518 4.007364 3.770422 4.226765 1.403487 3.777685 4.218485 3.701663 2.403031 0.000000 7.468758 1.759375 7.472115 5.327616 5.354486 4.577394 6.026385 4.817722 5.825706 4.303289 5.025948 2.791287 2.399243 2.399804 4.817491 1.391597 1.391747 4.568004 6.179416 3.988698 0.000000 2.713923 7.527637 2.719321 6.220417 5.368300 3.738788 6.699743 6.620988 4.542694 6.579741 4.502570 6.360492 6.201298 6.733678 2.439361 6.428019 6.928442 5.340680 1.392541 2.785694 6.771806 0.000000 4.539712 5.268755 2.730054 6.175832 5.102468 3.695173 6.428886 5.610875 4.839887 6.090995 4.594782 5.331964 4.940198 5.472399 2.435389 4.693870 5.236787 4.517558 2.782837 1.388340 4.835964 2.421492 0.000000 4.007040 6.658886 1.755833 6.758748 5.637885 4.199257 6.990626 6.447879 5.128811 6.892147 5.056180 6.365424 6.035839 6.602165 2.800459 5.957342 6.516009 5.267690 2.397521 2.398821 6.189176 1.389360 1.392898 0.000000 6.982482 6.625509 8.707437 4.451771 2.090067 5.161370 1.322192 1.363870 3.489346 5.481816 4.266416 5.155825 6.264680 4.108389 5.602431 6.508712 4.439925 2.097931 6.461855 5.714911 5.692674 7.282685 6.610432 7.334489 0.000000 3.806189 8.136794 7.590662 2.877021 2.060692 3.287389 2.511838 4.225834 1.089545 4.557754 2.173647 5.046812 6.047156 4.979358 3.866489 6.847736 5.903847 3.354779 4.146241 4.871669 6.765021 5.279373 5.860477 6.023799 3.766328 0.000000 2.952282 7.348300 5.838284 3.706933 2.087487 2.673757 3.238924 4.020900 1.089080 4.922806 2.161734 5.015808 5.690559 4.967699 2.591158 6.252372 5.578977 2.814126 2.722854 3.486043 6.181246 3.663490 4.254854 4.317735 4.134661 1.771159 0.000000 6.534129 6.579445 9.704792 2.345785 5.170170 3.950614 5.351602 6.060217 4.948733 1.093515 3.699018 2.169177 3.164330 2.976167 5.283181 4.404008 4.273579 5.616929 6.391443 5.775558 4.838447 7.665341 7.153030 7.981894 5.864710 5.209792 5.819853 0.000000 5.206119 6.499668 8.416795 2.424984 5.142905 2.812466 5.726190 6.356330 4.540865 1.089204 3.041682 2.152762 2.601683 3.425825 4.071395 3.986339 4.569765 5.574801 5.058615 4.700851 4.776963 6.309404 6.023697 6.708003 6.384843 4.941974 5.162437 1.770110 0.000000 6.086828 4.866047 7.671213 4.294668 6.022068 3.474188 6.825625 6.673614 5.686826 2.702753 4.265059 2.151680 1.084245 3.388158 4.148612 2.140332 3.868793 5.928014 5.304285 4.093423 3.378415 6.205662 5.203561 6.152290 7.137966 6.422421 6.066034 3.333879 2.343260 0.000000 6.724906 4.866250 8.718373 2.886611 3.307174 3.870551 3.378228 3.283236 3.947512 2.764870 3.385953 2.154874 3.389299 1.083816 4.794329 3.869443 2.137421 3.243392 6.077712 4.825300 3.377181 7.129845 6.081124 7.116692 3.318756 4.500785 4.802847 3.012140 3.793171 4.290854 0.000000 7.425140 2.862310 7.218932 6.059667 6.722875 4.819128 7.591596 6.665186 6.777896 4.668690 5.673600 3.412119 2.157019 3.868327 4.930326 1.082474 3.401204 6.115836 6.138379 4.123406 2.149951 6.622460 4.802136 6.035970 7.509688 7.721681 6.986803 5.265913 4.661706 2.473011 4.951789 0.000000 7.916459 2.871204 8.280325 5.138325 4.414518 5.079224 4.703279 3.223562 5.360713 4.698002 5.012312 3.409517 3.866910 2.153131 5.445401 3.402812 1.082236 3.526720 6.775971 4.811403 2.152875 7.451573 5.700707 6.973284 4.023157 6.177040 5.877731 5.070756 5.525807 4.950460 2.463391 4.293545 0.000000 5.204531 4.958221 5.659415 4.519407 2.141239 3.412672 3.242757 2.148990 2.863125 5.039125 3.288298 4.306562 4.815649 3.662260 3.143035 4.782257 3.586465 1.079087 4.043429 2.807294 4.187541 4.561014 3.488995 4.310343 3.156651 3.854896 2.825695 5.891296 5.574332 5.583999 3.704544 5.536817 3.581976 0.000000 4.881024 3.845687 4.878815 4.632080 4.107497 2.600253 5.287631 4.470992 4.069819 4.250743 3.425363 3.266759 2.976139 3.369699 2.140336 2.803661 3.203876 3.502226 3.379974 1.083181 2.906271 3.868597 2.149135 3.385504 5.394682 5.133430 3.988423 5.245193 4.383727 3.508152 4.095236 3.262253 3.851472 2.677821 0.000000 2.841170 8.587625 2.864636 6.986209 6.128034 4.615810 7.417706 7.479479 5.209324 7.457237 5.289858 7.353587 7.211810 7.757304 3.415418 7.481796 7.994409 6.203451 2.149484 3.866912 7.852322 1.081237 3.403502 2.153710 8.072107 5.801216 4.254409 8.528966 7.127865 7.147403 8.105603 7.644349 8.502322 5.479601 4.949745 0.000000 5.621814 4.743688 2.872091 6.924250 5.718232 4.559990 6.987263 5.839731 5.671247 6.688612 5.436328 5.730216 5.211348 5.741161 3.415391 4.670917 5.242214 4.914658 3.864981 2.150400 4.674749 3.400259 1.082152 2.152113 6.978124 6.725550 5.144436 7.707817 6.682828 5.556453 6.421420 4.645684 5.614029 3.842199 2.484567 4.296014 0.000000 8.001074 7.190928 9.730372 5.166364 3.130495 6.164166 2.100617 2.154755 4.475846 6.169160 5.225500 5.868296 7.026298 4.734599 6.666807 7.243343 5.021237 3.138707 7.535129 6.754953 6.340512 8.357373 7.642613 8.391739 1.079120 4.608493 5.157646 6.396502 7.137995 7.931938 3.845554 8.262815 4.463322 4.168729 6.372618 9.135812 7.955817 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1824147 0.1394627 0.1085348 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= 1118 1.00D-06 EigRej= 9.92D-07 NBFU= 1118 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= 1254 1253 1254 1254 1254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77871386982 -2653.85862783591 -0.079913966098 -2653.85815274932 0.000475086594 -2653.85929490606 -0.001142156745 -2653.85932782279 -0.000032916728 -2653.85933584125 -0.000008018459 -2653.85933759106 -0.000001749807 -2653.85933765425 -0.000000063189 -2653.85933767618 -0.000000021937 -2653.85933767754 -0.000000001358 -2653.85933767754 0.000000000006 -2653.85933767818 -0.000000000641 -2653.85933767767 0.000000000507 -2653.85933768 13 2.645911100627e+03 -1.183488447089e+04 3.748025961394e+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. PT57271.400S Sat Jul 24 07:25:11 2021 GINC-BELVIS10 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8593377 RMSD=4.377e-09 Dipole=-0.4629992,0.058724,0.8921062 Quadrupole=5.3963989,-1.0475476,-4.3488512,-1.1236693,-2.1854494,1.0126055 PG=C01 [X(C17H13Cl3N4S1)] 0 2.0696271898 -0.7924951574 3.4046896019 0 -2.8660274381 -0.9895387715 -3.7612218719 0 2.8116458461 -4.6833042272 -0.2949209193 0 -0.8681871389 2.6730115782 1.8713215013 0 1.5442942153 2.3478235195 -0.3117758307 0 -0.1727498879 0.1405707274 1.5171517006 0 1.5447383222 3.6872728961 -0.536497467 0 1.1918701327 2.5547779519 -2.4657122861 0 1.6213323577 1.8073572297 1.0387551456 0 -2.4918987769 1.8446006309 1.5839759559 0 0.2405854943 1.3396682479 1.4988906726 0 -2.618783831 1.1806191064 0.2305389593 0 -3.1900704523 -0.0911834045 0.1426430671 0 -2.152371048 1.785549074 -0.9402245576 0 0.5959966957 -0.9537692264 1.0983319768 0 -3.2927755184 -0.7524804547 -1.0783695523 0 -2.2275961513 1.1316947005 -2.1669635194 0 1.3221048633 1.6921811905 -1.4755787994 0 1.6187035316 -1.5235045116 1.8718985456 0 0.263632975 -1.5822551639 -0.1117572371 0 -2.7961344987 -0.1373668268 -2.2235882359 0 2.2971030781 -2.6655605193 1.4539826861 0 0.9392399716 -2.7130206067 -0.550406867 0 1.9534861417 -3.2480231823 0.2403159654 0 1.3372753479 3.7580944588 -1.8403894227 0 2.001655467 2.6006237535 1.6815537279 0 2.3246518856 0.9759787237 1.054491785 0 -3.2077286362 2.6629920984 1.7005871701 0 -2.6619834845 1.1231901391 2.3821013711 0 -3.5361248931 -0.5885999209 1.041759174 0 -1.6843844527 2.7621223559 -0.8960609677 0 -3.7269947429 -1.7422931234 -1.1373098163 0 -1.8271355468 1.5936326536 -3.0599803465 0 1.2659702012 0.6165193332 -1.5406067438 0 -0.5459155904 -1.166765274 -0.6993631551 0 3.0816846247 -3.0860728911 2.0677202315 0 0.6765156612 -3.1798664627 -1.490664197 0 1.2955978216 4.7043144123 -2.3575271388