Gaussian 16 GINC-DEPAZ20 PAULAPLA Optimization imibenconazole_cis CONF27 gas EM64L-G16RevC.01 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2564669/Gau-23998.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2564669/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF27/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_cis CONF27 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 1.7177 1.7267 1.7251 1.8185 1.768 1.3358 1.4412 1.3425 1.2592 1.3802 1.3107 1.3086 1.351 1.5154 1.0893 1.0894 1.5017 1.0889 1.0938 1.3899 1.3901 1.385 1.0829 1.3847 1.0836 1.3974 1.3941 1.3854 1.0812 1.3853 1.0811 1.0795 1.3828 1.3842 1.0828 1.386 1.0808 1.3858 1.081 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 107.0919 121.7839 109.9223 128.1634 128.0844 102.5494 102.7606 109.8099 110.2674 107.201 108.4952 112.1675 108.8939 115.4447 110.7729 101.7327 110.8782 110.4534 106.89 132.5331 110.6436 116.766 122.1992 119.1108 118.6574 121.0079 120.067 118.9251 121.0415 119.8991 119.0577 118.8296 122.8534 117.9862 119.2853 119.9193 120.7851 119.2698 120.3922 120.332 109.8989 123.1469 126.9399 119.2745 119.303 121.399 121.3053 119.094 119.5926 119.7234 119.5434 120.7307 119.2153 120.0746 120.7101 119.3321 120.2778 120.3892 119.369 119.8808 120.7501 114.8648 121.7971 123.3379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48.82 -78.2351 168.4275 28.8664 -148.2165 176.8054 0.6366 -111.8635 128.6349 10.2324 63.5539 -55.9476 -174.3502 -0.5864 178.122 -176.4439 2.2645 7.656 -175.4015 -135.0396 51.7035 -0.502 179.354 0.254 -178.3929 0.1669 -179.6866 78.2514 -99.3414 -161.1689 21.2383 -40.8382 141.569 38.4811 -143.6231 165.4831 -16.6211 -76.2141 101.6817 178.7314 -1.3131 0.8264 -179.2181 -178.0942 2.3929 -0.1233 -179.6362 -0.8504 177.9938 179.1936 -1.9622 -0.5407 -179.6521 178.9763 -0.1351 6.8722 -174.9056 -179.5411 -1.3189 174.0933 -4.8651 0.7826 -178.1758 179.5968 0.1664 0.7628 -178.6675 -178.9118 0.5196 0.2002 179.6315 179.1677 -0.8415 0.946 -179.0632 0.1112 -179.5354 179.0645 -0.5821 179.8764 -0.0097 -0.1143 179.9995 179.6035 -0.5108 -0.7503 179.1353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2867.4381073562 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= 1.07D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.22D-07 NBFU= 657 Berny optimization. local minimum Step number 19 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00466 0.00717 0.01446 0.01734 0.01869 0.01961 0.02143 0.02202 0.02228 0.02251 0.02255 0.02265 0.02276 0.02281 0.02282 0.02286 0.02287 0.02291 0.02298 0.02317 0.02371 0.02527 0.02599 0.02612 0.02997 0.03394 0.03814 0.05193 0.05830 0.06406 0.06484 0.07056 0.08461 0.09599 0.12067 0.12840 0.13397 0.14498 0.15857 0.15989 0.15994 0.16000 0.16001 0.16006 0.16012 0.16038 0.16089 0.18995 0.22037 0.22396 0.22902 0.23082 0.23410 0.23582 0.23962 0.24363 0.24528 0.24752 0.24899 0.25007 0.25046 0.25396 0.25927 0.26335 0.27566 0.28911 0.29598 0.30874 0.31827 0.32911 0.33357 0.33611 0.34390 0.34914 0.34946 0.35131 0.35592 0.35680 0.35701 0.35848 0.35871 0.35899 0.35912 0.36085 0.36186 0.39311 0.43171 0.43354 0.43414 0.43591 0.46468 0.46753 0.47342 0.47563 0.47967 0.48150 0.48315 0.48379 0.49016 0.49765 0.53205 0.55065 0.58803 0.61033 0.65695 0.79573 1.31189 -2.66554880e-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 3.30324 3.32161 3.31793 3.48733 3.39260 2.56748 2.75467 2.55830 2.39611 2.63167 2.49969 2.49566 2.57657 2.88311 2.05999 2.05896 2.85606 2.05787 2.06856 2.63970 2.64170 2.63032 2.04738 2.62809 2.04956 2.65529 2.64930 2.62733 2.04476 2.62881 2.04526 2.03907 2.62526 2.62594 2.04726 2.62829 2.04298 2.63075 2.04489 2.03936 1.86371 2.12167 1.91510 2.24316 2.23236 1.78705 1.79625 1.90909 1.91529 1.86250 1.89671 1.96324 1.91665 2.03169 1.91822 1.76114 1.93088 1.93147 1.87879 2.31074 1.93767 2.03284 2.14208 2.06989 2.07094 2.11228 2.09599 2.07469 2.11305 2.09214 2.07776 2.08349 2.13654 2.05763 2.07835 2.09844 2.10591 2.07783 2.10745 2.09759 1.92022 2.14168 2.22086 2.09034 2.07212 2.12006 2.11860 2.07000 2.09456 2.08646 2.08275 2.11376 2.07688 2.09681 2.10948 2.07893 2.10587 2.09838 2.07980 2.08958 2.11381 2.00607 2.12376 2.15335 0.84876 -1.36331 2.93963 0.51033 -2.56049 3.07408 0.01205 -1.95498 2.24895 0.17318 1.09084 -0.98842 -3.06419 -0.01166 3.10077 -3.06658 0.04585 0.12738 -3.08802 -2.32490 0.93188 -0.00895 3.12912 0.00568 -3.10509 0.00230 -3.13570 1.44461 -1.63861 -2.74786 0.45210 -0.62180 2.57816 0.60655 -2.56097 2.81232 -0.35521 -1.39005 1.72561 3.13121 -0.03316 0.01557 3.13438 -3.11858 0.04652 -0.00184 -3.11993 -0.01496 3.09372 -3.13405 -0.02537 -0.01211 -3.12674 3.10616 -0.00847 0.11703 -3.06441 -3.13456 -0.03281 3.04965 -0.08589 0.02162 -3.11392 3.11936 0.00053 0.01084 -3.10799 -3.10606 0.01282 0.00872 3.12760 3.12214 -0.01325 0.01998 -3.11540 0.00199 -3.13956 3.13745 -0.00410 -3.13510 0.00484 0.00024 3.14018 3.12427 -0.01567 -0.01737 3.12588 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 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-0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00003 -0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00003 -0.00004 -0.00002 -0.00016 0.00003 -0.00005 -0.00001 0.00063 0.00063 0.00065 0.00058 0.00058 0.00060 0.00000 0.00000 0.00005 0.00005 0.00029 0.00009 -0.00022 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00019 0.00004 0.00019 -0.00000 0.00016 -0.00024 -0.00028 -0.00025 -0.00030 -0.00028 -0.00033 -0.00008 -0.00001 -0.00003 0.00004 0.00009 0.00002 0.00005 -0.00002 -0.00000 0.00002 -0.00007 -0.00005 -0.00004 -0.00004 0.00003 0.00002 -0.00004 0.00002 -0.00009 -0.00003 -0.00004 -0.00000 0.00001 0.00005 0.00004 0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00008 0.00005 0.00002 -0.00001 0.00002 0.00005 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00003 -0.00005 -0.00006 3.30327 3.32166 3.31797 3.48733 3.39259 2.56752 2.75463 2.55826 2.39611 2.63164 2.49967 2.49567 2.57655 2.88310 2.05999 2.05896 2.85604 2.05786 2.06856 2.63969 2.64170 2.63032 2.04739 2.62810 2.04956 2.65528 2.64931 2.62732 2.04475 2.62878 2.04525 2.03907 2.62527 2.62594 2.04726 2.62828 2.04297 2.63074 2.04489 2.03937 1.86361 2.12165 1.91505 2.24323 2.23243 1.78709 1.79627 1.90911 1.91529 1.86251 1.89670 1.96324 1.91663 2.03171 1.91820 1.76117 1.93089 1.93146 1.87876 2.31070 1.93772 2.03282 2.14211 2.06984 2.07095 2.11227 2.09597 2.07472 2.11305 2.09214 2.07776 2.08348 2.13656 2.05762 2.07835 2.09846 2.10590 2.07780 2.10744 2.09763 1.92024 2.14169 2.22083 2.09032 2.07210 2.12009 2.11860 2.07002 2.09454 2.08643 2.08275 2.11379 2.07685 2.09683 2.10949 2.07893 2.10587 2.09839 2.07979 2.08956 2.11383 2.00604 2.12379 2.15336 0.84872 -1.36335 2.93961 0.51017 -2.56046 3.07403 0.01204 -1.95435 2.24958 0.17383 1.09142 -0.98784 -3.06359 -0.01166 3.10077 -3.06653 0.04590 0.12767 -3.08793 -2.32512 0.93171 -0.00894 3.12912 0.00568 -3.10508 0.00229 -3.13570 1.44463 -1.63843 -2.74783 0.45230 -0.62181 2.57832 0.60631 -2.56126 2.81207 -0.35551 -1.39033 1.72528 3.13113 -0.03317 0.01554 3.13442 -3.11848 0.04655 -0.00179 -3.11995 -0.01496 3.09373 -3.13412 -0.02542 -0.01215 -3.12679 3.10619 -0.00844 0.11699 -3.06439 -3.13465 -0.03284 3.04961 -0.08589 0.02163 -3.11387 3.11940 0.00055 0.01085 -3.10800 -3.10608 0.01281 0.00871 3.12761 3.12222 -0.01320 0.02001 -3.11541 0.00201 -3.13951 3.13743 -0.00409 -3.13510 0.00485 0.00027 3.14022 3.12425 -0.01569 -0.01742 3.12583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001409 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.332777e-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 1.748 1.7577 1.7558 1.8454 1.7953 1.3587 1.4577 1.3538 1.268 1.3926 1.3228 1.3206 1.3635 1.5257 1.0901 1.0896 1.5114 1.089 1.0946 1.3969 1.3979 1.3919 1.0834 1.3907 1.0846 1.4051 1.4019 1.3903 1.082 1.3911 1.0823 1.079 1.3892 1.3896 1.0834 1.3908 1.0811 1.3921 1.0821 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 106.7827 121.5628 109.7273 128.5238 127.9049 102.3902 102.9176 109.3825 109.7383 106.7136 108.6736 112.4854 109.8159 116.4075 109.9061 100.9058 110.6311 110.6652 107.6465 132.3957 111.0204 116.4734 122.732 118.5958 118.656 121.0249 120.0915 118.871 121.0686 119.8708 119.0471 119.3753 122.4145 117.8938 119.0808 120.2319 120.66 119.0506 120.748 120.1833 110.0205 122.7095 127.2458 119.7677 118.7235 121.4704 121.3871 118.6025 120.0095 119.5451 119.3327 121.1095 118.9965 120.1383 120.8643 119.1142 120.6575 120.2284 119.1636 119.7239 121.1124 114.9395 121.6824 123.3777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48.6302 -78.1118 168.4282 29.2397 -146.7052 176.1316 0.6904 -112.0119 128.8555 9.9225 62.5004 -56.6322 -175.5651 -0.668 177.6609 -175.702 2.627 7.2982 -176.9307 -133.2068 53.3927 -0.5127 179.2854 0.3252 -177.9085 0.1318 -179.6624 82.7698 -93.8856 -157.441 25.9036 -35.6268 147.7179 34.7529 -146.733 161.1339 -20.352 -79.644 98.8701 179.4051 -1.9 0.8918 179.5868 -178.6813 2.6657 -0.1057 -178.7588 -0.857 177.2568 -179.5676 -1.4537 -0.6941 -179.149 177.9698 -0.4851 6.7054 -175.5775 -179.597 -1.8798 174.7323 -4.9212 1.2388 -178.4147 178.7264 0.0306 0.6209 -178.0749 -177.9643 0.7343 0.4995 179.1981 178.8853 -0.759 1.145 -178.4993 0.1142 -179.8833 179.7628 -0.2347 -179.6282 0.2774 0.0135 179.919 179.0074 -0.8976 -0.995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589044772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 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4.590170 7.196115 6.364726 3.599850 7.842188 3.992399 8.034930 4.171320 8.135462 9.377453 10.187994 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2289332 0.1429761 0.1086601 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= 677 677 677 677 677 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 2806.0046618663 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 -0.0546675577 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2909.9326934461 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 -0.0645629120 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2801.5946481978 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 -0.0547658558 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2803.4092765145 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 -0.0541479510 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2793.3309926599 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 -0.0539567885 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2839.4113558266 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 -0.0578588151 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2878.5157013384 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 -0.0615199746 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2850.1919038662 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 -0.0584042949 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2839.7870703548 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 -0.0578341817 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2851.5890723675 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 -0.0592623336 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2850.8538449278 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 -0.0588075852 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2850.6387880565 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 -0.0589024263 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2853.2599436526 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 -0.0591631305 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2853.1691023651 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 -0.0591406045 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2852.8726439302 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 -0.0591074101 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2852.9940231174 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 -0.0591128325 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2853.2598542304 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 -0.0591373650 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2853.2499334691 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 -0.0591360727 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= 1.15D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.84D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.16812480652 -2653.32923917218 -0.161114365665 -2653.67476514197 -0.345525969785 -2653.72695598932 -0.052190847347 -2653.77068999457 -0.043734005251 -2653.77218246561 -0.001492471040 -2653.77248364690 -0.000301181290 -2653.77250833172 -0.000024684826 -2653.77251023742 -0.000001905700 -2653.77251070842 -0.000000471001 -2653.77251074463 -0.000000036204 -2653.77251074925 -0.000000004628 -2653.77251074942 -0.000000000167 -2653.77251074967 -0.000000000251 -2653.77251074951 0.000000000162 -2653.77251074966 -0.000000000149 -2653.77251074947 0.000000000188 -2653.77251075 17 2.647054303169e+03 -1.199613787124e+04 3.827931854446e+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. 8.06879755e-01 -1.23838608e+00 6.46454919e-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 0.002810174 0.000424908 0.014675253 0.005748515 0.006414924 0.011445194 0.002341229 0.012527070 -0.006846609 0.000428039 -0.010824122 -0.007681468 -0.008784479 0.006855966 -0.003103020 -0.005663619 0.004759839 0.005804356 -0.000929661 -0.016296191 -0.009463402 0.009123533 0.002661456 0.011557796 -0.008803716 -0.001329630 -0.003842482 0.003469067 0.003545579 -0.004850680 -0.001557011 -0.005847092 -0.000404525 0.000401346 -0.000175804 -0.001945818 0.000266735 -0.005152309 0.000951817 0.000102990 0.003160531 -0.004214040 -0.000166266 0.000528985 -0.001554971 0.000629738 -0.004109209 0.003796855 0.001060456 0.005019677 -0.001809661 -0.004900833 0.015592315 0.003349027 -0.001082908 0.002184764 -0.005306995 -0.002276052 -0.002775253 -0.004558461 -0.002623369 -0.002844890 -0.004975118 0.001326693 0.004601665 0.002509075 -0.001610030 -0.001702909 -0.005031234 -0.000631304 -0.005434197 0.003485998 0.012038616 -0.011463131 0.006795340 -0.000322331 0.000622107 0.000812295 0.000576361 -0.000876866 -0.000201840 -0.000670533 0.000440126 0.000209815 0.000316136 -0.001134134 -0.000180658 -0.000776398 -0.000239438 0.000523353 -0.000607800 0.000439652 -0.000392958 0.000293642 -0.000019100 0.000961250 0.000262863 0.000993885 0.000510663 -0.000413406 -0.000175643 -0.000726431 0.000065083 -0.000799282 0.000350320 0.000263446 0.000344770 0.000244964 0.000009261 0.000557118 -0.000946725 0.000285794 -0.000476139 0.000053723 0.016296191 0.004903209 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.77672407322 -2653.77672655490 -0.000002481682 -2653.77672655361 0.000000001290 -2653.77672659490 -0.000000041287 -2653.77672659936 -0.000000004457 -2653.77672659990 -0.000000000549 -2653.77672659999 -0.000000000087 -2653.77672659989 0.000000000102 -2653.77672660018 -0.000000000286 -2653.77672660 9 2.646301055156e+03 -1.196717838033e+04 3.813909801182e+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) PT226297S Thu Jul 22 10:56:01 2021 8.10316072e-01 -1.35612895e+00 6.63300333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7767266 8.833E-9 6.645E-6 2.2969941,-2.8104196,0.5134255,2.5006653,-2.6839613,2.5788307 C01 [X(C17H13Cl3N4S1)] -0.6829425 -0.1330431 -1.565744 0.000001354 -0.000001006 0.000002400 0.000001042 0.000001665 0.000007147 0.000000829 0.000002761 -0.000000356 0.000009839 0.000005220 -0.000003932 -0.000018907 0.000034896 -0.000003916 0.000015260 0.000006118 -0.000009722 0.000014887 -0.000002092 0.000010507 -0.000004222 -0.000008838 -0.000000492 0.000011045 0.000000470 0.000005102 -0.000006343 -0.000003082 0.000012675 -0.000011263 -0.000008175 -0.000002732 0.000002333 -0.000009851 0.000006127 -0.000004967 0.000006624 -0.000002055 -0.000002500 0.000004134 -0.000001543 -0.000000935 -0.000001055 0.000013217 0.000004825 0.000006327 0.000003952 0.000002928 0.000002318 0.000008156 -0.000005206 -0.000018672 -0.000013086 -0.000002479 -0.000010596 -0.000007151 0.000001477 -0.000002808 -0.000004450 -0.000008595 -0.000007565 -0.000008457 0.000001655 0.000008101 -0.000000147 0.000002250 0.000002840 0.000000617 -0.000003208 -0.000005547 0.000004195 0.000000216 -0.000003052 -0.000007333 -0.000003052 -0.000002337 -0.000003681 -0.000002422 -0.000001025 -0.000000701 -0.000000280 0.000001598 -0.000000725 0.000004388 0.000004510 -0.000002340 0.000001611 -0.000001938 -0.000002701 0.000001443 0.000000546 0.000001101 -0.000003135 0.000000930 -0.000000051 -0.000000733 -0.000000991 0.000000257 0.000001156 -0.000001087 0.000000828 0.000001491 0.000002831 -0.000002589 -0.000002667 -0.000001394 0.000000889 -0.000000314 0.000000407 0.000000632 0.000001197 -0.000001185 0.000000359 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-DEPAZ20 PAULAPLA Optimization imibenconazole_cis CONF27 gas EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_cis CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF27/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 1.748 1.7577 1.7558 1.8454 1.7953 1.3587 1.4577 1.3538 1.268 1.3926 1.3228 1.3206 1.3635 1.5257 1.0901 1.0896 1.5114 1.089 1.0946 1.3969 1.3979 1.3919 1.0834 1.3907 1.0846 1.4051 1.4019 1.3903 1.082 1.3911 1.0823 1.079 1.3892 1.3896 1.0834 1.3908 1.0811 1.3921 1.0821 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 106.7827 121.5628 109.7273 128.5238 127.9049 102.3902 102.9176 109.3825 109.7383 106.7136 108.6736 112.4854 109.8159 116.4075 109.9061 100.9058 110.6311 110.6652 107.6465 132.3957 111.0204 116.4734 122.732 118.5958 118.656 121.0249 120.0915 118.871 121.0686 119.8708 119.0471 119.3753 122.4145 117.8938 119.0808 120.2319 120.66 119.0506 120.748 120.1833 110.0205 122.7095 127.2458 119.7677 118.7235 121.4704 121.3871 118.6025 120.0095 119.5451 119.3327 121.1095 118.9965 120.1383 120.8643 119.1142 120.6575 120.2284 119.1636 119.7239 121.1124 114.9395 121.6824 123.3777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48.6302 -78.1118 168.4282 29.2397 -146.7052 176.1316 0.6904 -112.0119 128.8555 9.9225 62.5004 -56.6322 -175.5651 -0.668 177.6609 -175.702 2.627 7.2982 -176.9307 -133.2068 53.3927 -0.5127 179.2854 0.3252 -177.9085 0.1318 -179.6624 82.7698 -93.8856 -157.441 25.9036 -35.6268 147.7179 34.7529 -146.733 161.1339 -20.352 -79.644 98.8701 179.4051 -1.9 0.8918 179.5868 -178.6813 2.6657 -0.1057 -178.7588 -0.857 177.2568 -179.5676 -1.4537 -0.6941 -179.149 177.9698 -0.4851 6.7054 -175.5775 -179.597 -1.8798 174.7323 -4.9212 1.2388 -178.4147 178.7264 0.0306 0.6209 -178.0749 -177.9643 0.7343 0.4995 179.1981 178.8853 -0.759 1.145 -178.4993 0.1142 -179.8833 179.7628 -0.2347 -179.6282 0.2774 0.0135 179.919 179.0074 -0.8976 -0.995 179.0999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00297 0.00469 0.00837 0.01232 0.01638 0.01689 0.01721 0.01743 0.01765 0.01902 0.01983 0.02138 0.02291 0.02340 0.02419 0.02445 0.02612 0.02619 0.02659 0.02772 0.02913 0.02977 0.03039 0.03063 0.03677 0.04446 0.04871 0.05312 0.05665 0.06033 0.06391 0.07230 0.07644 0.08479 0.09198 0.10872 0.11135 0.11271 0.11349 0.11609 0.11616 0.11681 0.11966 0.12196 0.12380 0.12694 0.13181 0.14166 0.15945 0.16014 0.16070 0.16695 0.17607 0.17912 0.18195 0.18738 0.19196 0.19352 0.19724 0.20329 0.21157 0.22237 0.23247 0.23648 0.25127 0.25470 0.25596 0.25869 0.25974 0.27510 0.28947 0.29482 0.31816 0.32383 0.32921 0.33253 0.34142 0.34402 0.34842 0.35416 0.35640 0.35871 0.36073 0.36143 0.36270 0.36455 0.36731 0.37080 0.37311 0.37927 0.41166 0.41569 0.41812 0.42688 0.44691 0.45673 0.45946 0.46493 0.46559 0.47261 0.50579 0.50829 0.50841 0.58437 0.60237 0.73263 1.49110 Angle between quadratic step and forces= 76.51 degrees. 1 2 0.00068111 0.00000031 0.00000021 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 3.30324 3.32161 3.31793 3.48733 3.39260 2.56748 2.75467 2.55830 2.39611 2.63167 2.49969 2.49566 2.57657 2.88311 2.05999 2.05896 2.85606 2.05787 2.06856 2.63970 2.64170 2.63032 2.04738 2.62809 2.04956 2.65529 2.64930 2.62733 2.04476 2.62881 2.04526 2.03907 2.62526 2.62594 2.04726 2.62829 2.04298 2.63075 2.04489 2.03936 1.86371 2.12167 1.91510 2.24316 2.23236 1.78705 1.79625 1.90909 1.91529 1.86250 1.89671 1.96324 1.91665 2.03169 1.91822 1.76114 1.93088 1.93147 1.87879 2.31074 1.93767 2.03284 2.14208 2.06989 2.07094 2.11228 2.09599 2.07469 2.11305 2.09214 2.07776 2.08349 2.13654 2.05763 2.07835 2.09844 2.10591 2.07783 2.10745 2.09759 1.92022 2.14168 2.22086 2.09034 2.07212 2.12006 2.11860 2.07000 2.09456 2.08646 2.08275 2.11376 2.07688 2.09681 2.10948 2.07893 2.10587 2.09838 2.07980 2.08958 2.11381 2.00607 2.12376 2.15335 0.84876 -1.36331 2.93963 0.51033 -2.56049 3.07408 0.01205 -1.95498 2.24895 0.17318 1.09084 -0.98842 -3.06419 -0.01166 3.10077 -3.06658 0.04585 0.12738 -3.08802 -2.32490 0.93188 -0.00895 3.12912 0.00568 -3.10509 0.00230 -3.13570 1.44461 -1.63861 -2.74786 0.45210 -0.62180 2.57816 0.60655 -2.56097 2.81232 -0.35521 -1.39005 1.72561 3.13121 -0.03316 0.01557 3.13438 -3.11858 0.04652 -0.00184 -3.11993 -0.01496 3.09372 -3.13405 -0.02537 -0.01211 -3.12674 3.10616 -0.00847 0.11703 -3.06441 -3.13456 -0.03281 3.04965 -0.08589 0.02162 -3.11392 3.11936 0.00053 0.01084 -3.10799 -3.10606 0.01282 0.00872 3.12760 3.12214 -0.01325 0.01998 -3.11540 0.00199 -3.13956 3.13745 -0.00410 -3.13510 0.00484 0.00024 3.14018 3.12427 -0.01567 -0.01737 3.12588 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 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AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2289332 0.1429761 0.1086601 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= 1.15D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.84D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77672659987 -2653.77672659978 0.000000000093 -2653.77672660002 -0.000000000242 -2653.77672660 3 2.646301054730e+03 -1.196717838239e+04 3.813909803659e+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= 800000000 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 78.88% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.06D+02 8.56D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 1.08D+02 2.29D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 1.32D+00 9.49D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 7.31D-03 5.78D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 2.35D-05 3.71D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 5.01D-08 1.39D-05. 65 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 8.38D-11 5.30D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.17D-13 1.98D-08. 2 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.74D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 754 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.605 4.908 282.953 4.209 -31.544 204.505 520.942 18.991 472.965 10.316 -81.926 365.779 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117543.800S Thu Jul 22 12:58:55 2021 8.10315323e-01 -1.35613018e+00 6.63300831e-01 3.41604684e+02 4.90834622e+00 2.82953428e+02 4.20877563e+00 -3.15439111e+01 2.04504550e+02 -2.1978 -1.2600 -0.0031 -0.0026 -0.0018 1.7959 20.0697 27.7670 33.2405 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 20.0679 27.7622 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-0.000000049 -0.000000731 -0.000000982 0.000000256 0.000001157 -0.000001083 0.000000831 0.000001494 0.000002837 -0.000002586 -0.000002662 -0.000001383 0.000000895 -0.000000314 0.000000409 0.000000629 0.000001200 -0.000001184 0.000000364 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF27 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_cis CONF27 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 2853.2499334691 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 -0.0591360727 0.000000 4.471553 0.000000 5.412463 7.881953 0.000000 5.175388 7.107536 7.129887 0.000000 4.743772 6.628410 8.917752 3.340631 0.000000 2.975898 6.476773 5.942306 2.810776 3.165382 0.000000 5.924000 7.091941 9.985411 3.753456 1.358653 4.375993 0.000000 4.913805 5.427722 9.754812 4.938648 2.191131 4.632685 2.264897 0.000000 4.762015 7.426415 8.269522 2.741481 1.457707 2.379107 2.458492 3.609358 0.000000 4.775506 6.055666 6.047003 1.845417 4.489094 3.353071 4.942443 5.500362 4.198108 0.000000 3.973933 6.799111 6.842851 1.795289 2.434903 1.267965 3.437603 4.226074 1.525674 2.922648 0.000000 3.904050 4.545101 6.041033 2.858440 4.346317 3.457221 4.859210 4.777143 4.454698 1.511359 3.305810 0.000000 4.003007 4.017880 7.223631 3.233161 3.612278 3.761843 3.948942 3.564135 4.165305 2.553139 3.446490 1.396870 0.000000 3.680010 4.014971 5.138933 4.078991 5.488930 4.091853 6.123350 5.703728 5.566128 2.502172 4.312294 1.397927 2.403809 0.000000 2.732901 6.329304 4.552816 3.345244 4.452165 1.392620 5.601518 5.676416 3.732284 3.212022 2.390976 3.302156 4.033868 3.500629 0.000000 3.890882 2.726297 7.601267 4.584743 4.276276 4.579701 4.615738 3.505283 5.074476 3.829552 4.505586 2.427526 1.391906 2.784918 4.781474 0.000000 3.571431 2.724047 5.647823 5.222468 5.964421 4.867025 6.589466 5.686025 6.291259 3.794810 5.210211 2.427942 2.785713 1.390723 4.348639 2.422138 0.000000 4.016647 5.609887 8.779076 4.169294 1.353793 3.401658 2.218199 1.320648 2.532969 4.866269 3.109013 4.295227 3.364398 5.216446 4.529408 3.589087 5.383415 0.000000 1.747999 5.507037 4.009814 4.481737 5.140008 2.415261 6.321017 5.889157 4.718062 3.948792 3.515974 3.533923 4.197259 3.245978 1.405121 4.555860 3.704839 4.844034 0.000000 4.021926 7.378548 4.017062 3.521002 5.443364 2.449074 6.481952 6.874940 4.503177 3.309310 3.087712 3.877877 4.893111 4.007052 1.401950 5.803937 5.081939 5.742390 2.404788 0.000000 3.667709 1.757720 6.891218 5.411983 5.429081 5.062592 5.928512 4.698986 6.062809 4.298342 5.273945 2.787739 2.398245 2.397527 4.905161 1.390323 1.391104 4.654954 4.326032 5.871276 0.000000 2.705463 5.882076 2.719766 5.461765 6.500940 3.695914 7.643650 7.174572 6.043433 4.607996 4.748863 4.231426 5.115552 3.529093 2.437719 5.383655 3.907236 6.190951 1.389230 2.787069 4.840304 0.000000 4.531500 7.680892 2.728482 4.704409 6.746842 3.717000 7.781370 8.012620 5.875971 4.077776 4.439767 4.533402 5.712064 4.253770 2.434267 6.488714 5.248192 6.923476 2.783713 1.389588 6.276700 2.423513 0.000000 3.998599 6.990184 1.755772 5.539702 7.185284 4.186712 8.277128 8.127512 6.517574 4.649520 5.106451 4.670985 5.791215 4.018418 2.797160 6.287759 4.701506 7.099204 2.395338 2.398218 5.803494 1.390831 1.392134 0.000000 5.938563 6.397563 10.399331 4.662725 2.089720 5.043377 1.322779 1.363463 3.492908 5.489764 4.305395 5.053592 3.872111 6.196120 6.177433 4.151648 6.391679 2.099576 6.643591 7.208782 5.488893 7.942952 8.428671 8.737053 0.000000 4.718368 7.858046 8.355742 3.662649 2.094408 2.489834 3.212450 4.032942 1.090101 5.032487 2.140326 5.221063 4.969629 6.185490 3.854052 5.732199 6.830376 2.846575 4.757226 4.673441 6.612982 6.087303 6.019285 6.609464 4.120214 0.000000 5.812660 8.290433 8.956594 2.787183 2.055616 3.243742 2.492098 4.217932 1.089552 4.513908 2.187760 5.025325 4.766913 6.243012 4.509526 5.797608 7.075993 3.353931 5.628307 5.041062 6.867302 6.899893 6.426583 7.226335 3.750928 1.783456 0.000000 4.798050 6.495720 5.121662 2.441290 5.234542 3.420275 5.840775 6.360134 4.721296 1.088976 3.279560 2.151719 3.422024 2.602767 2.880705 4.566517 3.985552 5.592188 3.620754 2.592137 4.774218 4.027684 3.137036 3.804345 6.444099 5.411820 5.066484 0.000000 5.802837 6.523621 6.760619 2.316928 5.099903 4.385935 5.292689 6.022215 4.899108 1.094633 3.786696 2.156413 3.005876 3.087296 4.289707 4.271700 4.325262 5.562903 5.012962 4.241155 4.790002 5.575987 4.898088 5.511463 5.824179 5.828850 5.030041 1.762612 0.000000 4.629710 4.863279 8.021214 2.857123 2.905178 3.825822 2.987976 3.028871 3.589515 2.777676 3.185576 2.154682 1.083428 3.390841 4.411312 2.137169 3.869059 2.927710 4.829140 5.240706 3.375531 5.883577 6.235189 6.498748 3.010422 4.507803 4.035736 3.790222 3.091617 0.000000 4.112780 4.862202 4.268651 4.376943 6.234413 4.377342 6.927526 6.674347 6.093354 2.689896 4.696409 2.154240 3.390230 1.084580 3.490696 3.869212 2.138953 6.073309 3.252963 3.643783 3.377162 3.167473 3.580615 3.328775 7.128763 6.664273 6.723909 2.348995 3.232471 4.293488 0.000000 4.436670 2.871907 8.598931 5.179191 4.204357 5.152494 4.367127 2.909150 5.259517 4.701525 4.994583 3.405938 2.150547 3.866492 5.561552 1.082039 3.403082 3.361188 5.354102 6.670438 2.153625 6.273305 7.443041 7.251573 3.619641 5.884145 5.957530 5.520002 5.087401 2.459992 4.950518 0.000000 3.947318 2.859318 5.310309 6.165347 6.960330 5.614513 7.640052 6.637889 7.234806 4.656965 6.101460 3.410432 3.867943 2.155130 4.907132 3.400141 1.082304 6.320124 4.042649 5.543320 2.149531 3.895014 5.454374 4.672132 7.418125 7.699438 8.052013 4.661984 5.169156 4.951235 2.470739 4.293720 0.000000 3.090656 5.290822 8.097164 4.471116 2.139114 2.997771 3.243244 2.152524 2.854664 4.970442 3.130099 4.290596 3.555105 4.976471 3.995977 3.629065 5.049491 1.079028 4.098457 5.318670 4.422524 5.434740 6.412598 6.446561 3.158653 2.890905 3.857832 5.531936 5.813916 3.428008 5.772753 3.549972 5.880351 0.000000 4.875306 8.146937 4.875466 3.134524 5.371409 2.678059 6.307052 7.054101 4.253884 3.345809 2.938565 4.261054 5.224266 4.658558 2.143212 6.302693 5.845655 5.917836 3.384417 1.083366 6.556506 3.870372 2.147207 3.383340 7.196089 4.475741 4.573763 2.696314 4.142110 5.375025 4.335529 7.119616 6.405154 5.649998 0.000000 2.835897 5.566232 2.865673 6.381147 7.161026 4.560013 8.299777 7.562964 6.853102 5.416665 5.634458 4.808938 5.579044 3.895218 3.414086 5.589691 3.908618 6.672267 2.146370 3.868137 4.820429 1.081099 3.405139 2.155441 8.454910 6.863998 7.768840 4.903384 6.346471 6.440379 3.591967 6.436916 3.639885 5.843853 4.951445 0.000000 5.613532 8.625551 2.868824 5.217332 7.564626 4.597520 8.536512 8.942513 6.599686 4.617661 5.178820 5.288723 6.539213 5.029502 3.415256 7.395473 6.096795 7.855636 3.865753 2.152996 7.190744 3.401564 1.082110 2.150774 9.264117 6.764000 7.022967 3.583524 5.279206 7.017119 4.235889 8.372079 6.261088 7.403512 2.483213 4.296674 0.000000 6.894160 6.804146 11.315103 5.422222 3.130283 6.081111 2.100923 2.154691 4.480187 6.182934 5.287420 5.735190 4.486072 6.878232 7.179495 4.662293 7.010513 3.140456 7.627628 8.174125 6.018405 8.894286 9.375204 9.681952 1.079183 5.134319 4.590170 7.196115 6.364726 3.599850 7.842188 3.992399 8.034930 4.171320 8.135462 9.377453 10.187994 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2289332 0.1429761 0.1086601 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= 1.15D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.84D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77672660018 -2653.77672660 1 2.646301054747e+03 -1.196717838231e+04 3.813909803571e+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. PT950.500S Thu Jul 22 12:59:56 2021 GINC-DEPAZ20 PAULAPLA 22-Jul-2021 0 Wavefunction imibenconazole_cis CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7767266 RMSD=4.754e-09 Dipole=-0.6829429,-0.1330444,-1.5657444 Quadrupole=2.2969937,-2.8104162,0.5134226,2.5006671,-2.683961,2.5788339 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.8364602962 1.5256712186 1.5189809781 0 3.4788008421 1.4137437326 2.6855067129 0 -1.034478826 4.5592325473 -2.9590820225 0 -0.4820836724 -2.4499855828 -1.7754407865 0 -1.0987447673 -3.2097814246 1.4186560001 0 -1.9428029571 -0.6296226483 -0.209222172 0 -0.4134022427 -4.3826940899 1.4414448917 0 0.3291392928 -2.9902282959 3.0660771379 0 -2.0930420595 -2.9268847833 0.3909149776 0 0.781496768 -1.1435979571 -2.0952512683 0 -1.5836944679 -1.8074093965 -0.5118700567 0 1.4475842718 -0.5407963655 -0.8798644116 0 1.7311134082 -1.2803222824 0.2707692787 0 1.8225322815 0.8052814992 -0.9209516855 0 -1.668763875 0.5511688048 -0.8948052384 0 2.3571041877 -0.6916768758 1.3657741053 0 2.4632279032 1.4050937038 0.1578652746 0 -0.6340151061 -2.3900223781 2.3906522017 0 -1.2163129977 1.6736119858 -0.1808207984 0 -1.9537126807 0.7121145789 -2.2580231496 0 2.7181007478 0.6492271895 1.2975476318 0 -1.0165449822 2.8983160519 -0.805442425 0 -1.7720896324 1.9330989347 -2.8961173607 0 -1.2947213619 3.0160603144 -2.1630746979 0 0.4241530759 -4.2024952591 2.4493013673 0 -3.0232175288 -2.6027685981 0.8578646301 0 -2.2567179034 -3.8576205957 -0.151362993 0 0.3574020831 -0.3641824383 -2.7265378883 0 1.5069156556 -1.7000566324 -2.6972009821 0 1.4448868083 -2.3235630212 0.3302551576 0 1.5940484277 1.4031771192 -1.7965251263 0 2.5307813125 -1.2646894273 2.2670511276 0 2.7389828161 2.4511880685 0.1258038138 0 -1.0068510241 -1.387922875 2.5358836288 0 -2.3280989397 -0.1392315057 -2.8136540167 0 -0.6447288658 3.7416195602 -0.2403160196 0 -1.9976102273 2.0445894475 -3.9485777916 0 1.1218170268 -4.9687956317 2.7504388048 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF27 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_cis CONF27 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 2853.2499334691 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 -0.0591360727 0.000000 4.471553 0.000000 5.412463 7.881953 0.000000 5.175388 7.107536 7.129887 0.000000 4.743772 6.628410 8.917752 3.340631 0.000000 2.975898 6.476773 5.942306 2.810776 3.165382 0.000000 5.924000 7.091941 9.985411 3.753456 1.358653 4.375993 0.000000 4.913805 5.427722 9.754812 4.938648 2.191131 4.632685 2.264897 0.000000 4.762015 7.426415 8.269522 2.741481 1.457707 2.379107 2.458492 3.609358 0.000000 4.775506 6.055666 6.047003 1.845417 4.489094 3.353071 4.942443 5.500362 4.198108 0.000000 3.973933 6.799111 6.842851 1.795289 2.434903 1.267965 3.437603 4.226074 1.525674 2.922648 0.000000 3.904050 4.545101 6.041033 2.858440 4.346317 3.457221 4.859210 4.777143 4.454698 1.511359 3.305810 0.000000 4.003007 4.017880 7.223631 3.233161 3.612278 3.761843 3.948942 3.564135 4.165305 2.553139 3.446490 1.396870 0.000000 3.680010 4.014971 5.138933 4.078991 5.488930 4.091853 6.123350 5.703728 5.566128 2.502172 4.312294 1.397927 2.403809 0.000000 2.732901 6.329304 4.552816 3.345244 4.452165 1.392620 5.601518 5.676416 3.732284 3.212022 2.390976 3.302156 4.033868 3.500629 0.000000 3.890882 2.726297 7.601267 4.584743 4.276276 4.579701 4.615738 3.505283 5.074476 3.829552 4.505586 2.427526 1.391906 2.784918 4.781474 0.000000 3.571431 2.724047 5.647823 5.222468 5.964421 4.867025 6.589466 5.686025 6.291259 3.794810 5.210211 2.427942 2.785713 1.390723 4.348639 2.422138 0.000000 4.016647 5.609887 8.779076 4.169294 1.353793 3.401658 2.218199 1.320648 2.532969 4.866269 3.109013 4.295227 3.364398 5.216446 4.529408 3.589087 5.383415 0.000000 1.747999 5.507037 4.009814 4.481737 5.140008 2.415261 6.321017 5.889157 4.718062 3.948792 3.515974 3.533923 4.197259 3.245978 1.405121 4.555860 3.704839 4.844034 0.000000 4.021926 7.378548 4.017062 3.521002 5.443364 2.449074 6.481952 6.874940 4.503177 3.309310 3.087712 3.877877 4.893111 4.007052 1.401950 5.803937 5.081939 5.742390 2.404788 0.000000 3.667709 1.757720 6.891218 5.411983 5.429081 5.062592 5.928512 4.698986 6.062809 4.298342 5.273945 2.787739 2.398245 2.397527 4.905161 1.390323 1.391104 4.654954 4.326032 5.871276 0.000000 2.705463 5.882076 2.719766 5.461765 6.500940 3.695914 7.643650 7.174572 6.043433 4.607996 4.748863 4.231426 5.115552 3.529093 2.437719 5.383655 3.907236 6.190951 1.389230 2.787069 4.840304 0.000000 4.531500 7.680892 2.728482 4.704409 6.746842 3.717000 7.781370 8.012620 5.875971 4.077776 4.439767 4.533402 5.712064 4.253770 2.434267 6.488714 5.248192 6.923476 2.783713 1.389588 6.276700 2.423513 0.000000 3.998599 6.990184 1.755772 5.539702 7.185284 4.186712 8.277128 8.127512 6.517574 4.649520 5.106451 4.670985 5.791215 4.018418 2.797160 6.287759 4.701506 7.099204 2.395338 2.398218 5.803494 1.390831 1.392134 0.000000 5.938563 6.397563 10.399331 4.662725 2.089720 5.043377 1.322779 1.363463 3.492908 5.489764 4.305395 5.053592 3.872111 6.196120 6.177433 4.151648 6.391679 2.099576 6.643591 7.208782 5.488893 7.942952 8.428671 8.737053 0.000000 4.718368 7.858046 8.355742 3.662649 2.094408 2.489834 3.212450 4.032942 1.090101 5.032487 2.140326 5.221063 4.969629 6.185490 3.854052 5.732199 6.830376 2.846575 4.757226 4.673441 6.612982 6.087303 6.019285 6.609464 4.120214 0.000000 5.812660 8.290433 8.956594 2.787183 2.055616 3.243742 2.492098 4.217932 1.089552 4.513908 2.187760 5.025325 4.766913 6.243012 4.509526 5.797608 7.075993 3.353931 5.628307 5.041062 6.867302 6.899893 6.426583 7.226335 3.750928 1.783456 0.000000 4.798050 6.495720 5.121662 2.441290 5.234542 3.420275 5.840775 6.360134 4.721296 1.088976 3.279560 2.151719 3.422024 2.602767 2.880705 4.566517 3.985552 5.592188 3.620754 2.592137 4.774218 4.027684 3.137036 3.804345 6.444099 5.411820 5.066484 0.000000 5.802837 6.523621 6.760619 2.316928 5.099903 4.385935 5.292689 6.022215 4.899108 1.094633 3.786696 2.156413 3.005876 3.087296 4.289707 4.271700 4.325262 5.562903 5.012962 4.241155 4.790002 5.575987 4.898088 5.511463 5.824179 5.828850 5.030041 1.762612 0.000000 4.629710 4.863279 8.021214 2.857123 2.905178 3.825822 2.987976 3.028871 3.589515 2.777676 3.185576 2.154682 1.083428 3.390841 4.411312 2.137169 3.869059 2.927710 4.829140 5.240706 3.375531 5.883577 6.235189 6.498748 3.010422 4.507803 4.035736 3.790222 3.091617 0.000000 4.112780 4.862202 4.268651 4.376943 6.234413 4.377342 6.927526 6.674347 6.093354 2.689896 4.696409 2.154240 3.390230 1.084580 3.490696 3.869212 2.138953 6.073309 3.252963 3.643783 3.377162 3.167473 3.580615 3.328775 7.128763 6.664273 6.723909 2.348995 3.232471 4.293488 0.000000 4.436670 2.871907 8.598931 5.179191 4.204357 5.152494 4.367127 2.909150 5.259517 4.701525 4.994583 3.405938 2.150547 3.866492 5.561552 1.082039 3.403082 3.361188 5.354102 6.670438 2.153625 6.273305 7.443041 7.251573 3.619641 5.884145 5.957530 5.520002 5.087401 2.459992 4.950518 0.000000 3.947318 2.859318 5.310309 6.165347 6.960330 5.614513 7.640052 6.637889 7.234806 4.656965 6.101460 3.410432 3.867943 2.155130 4.907132 3.400141 1.082304 6.320124 4.042649 5.543320 2.149531 3.895014 5.454374 4.672132 7.418125 7.699438 8.052013 4.661984 5.169156 4.951235 2.470739 4.293720 0.000000 3.090656 5.290822 8.097164 4.471116 2.139114 2.997771 3.243244 2.152524 2.854664 4.970442 3.130099 4.290596 3.555105 4.976471 3.995977 3.629065 5.049491 1.079028 4.098457 5.318670 4.422524 5.434740 6.412598 6.446561 3.158653 2.890905 3.857832 5.531936 5.813916 3.428008 5.772753 3.549972 5.880351 0.000000 4.875306 8.146937 4.875466 3.134524 5.371409 2.678059 6.307052 7.054101 4.253884 3.345809 2.938565 4.261054 5.224266 4.658558 2.143212 6.302693 5.845655 5.917836 3.384417 1.083366 6.556506 3.870372 2.147207 3.383340 7.196089 4.475741 4.573763 2.696314 4.142110 5.375025 4.335529 7.119616 6.405154 5.649998 0.000000 2.835897 5.566232 2.865673 6.381147 7.161026 4.560013 8.299777 7.562964 6.853102 5.416665 5.634458 4.808938 5.579044 3.895218 3.414086 5.589691 3.908618 6.672267 2.146370 3.868137 4.820429 1.081099 3.405139 2.155441 8.454910 6.863998 7.768840 4.903384 6.346471 6.440379 3.591967 6.436916 3.639885 5.843853 4.951445 0.000000 5.613532 8.625551 2.868824 5.217332 7.564626 4.597520 8.536512 8.942513 6.599686 4.617661 5.178820 5.288723 6.539213 5.029502 3.415256 7.395473 6.096795 7.855636 3.865753 2.152996 7.190744 3.401564 1.082110 2.150774 9.264117 6.764000 7.022967 3.583524 5.279206 7.017119 4.235889 8.372079 6.261088 7.403512 2.483213 4.296674 0.000000 6.894160 6.804146 11.315103 5.422222 3.130283 6.081111 2.100923 2.154691 4.480187 6.182934 5.287420 5.735190 4.486072 6.878232 7.179495 4.662293 7.010513 3.140456 7.627628 8.174125 6.018405 8.894286 9.375204 9.681952 1.079183 5.134319 4.590170 7.196115 6.364726 3.599850 7.842188 3.992399 8.034930 4.171320 8.135462 9.377453 10.187994 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2289332 0.1429761 0.1086601 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= 1.15D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 9.84D-07 NBFU= 657 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.77672660017 -2653.77672660001 0.000000000161 -2653.77672660 2 2.646301054742e+03 -1.196717838244e+04 3.813909803699e+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 3.7528 330.38 0.1280 0.000 104 106 0.12860 105 106 0.66965 -2653.63881339 2 Singlet-A 4.0812 303.79 0.0103 0.000 102 106 -0.12880 104 106 0.65480 105 106 -0.16566 3 Singlet-A 4.4279 280.01 0.0127 0.000 101 106 0.23546 103 106 0.48350 105 107 -0.42047 4 Singlet-A 4.4790 276.81 0.0332 0.000 101 106 -0.17886 102 106 0.41082 103 106 0.37415 104 106 0.19339 105 107 0.30188 5 Singlet-A 4.6277 267.92 0.0113 0.000 101 106 0.24009 102 106 0.52189 103 106 -0.31320 105 107 -0.19892 6 Singlet-A 4.8741 254.38 0.0493 0.000 100 106 0.18395 101 106 -0.20174 104 107 0.45060 104 109 0.12821 105 107 -0.30349 105 108 -0.17998 105 109 -0.19471 7 Singlet-A 4.8977 253.15 0.0018 0.000 100 106 0.53295 101 106 0.35775 104 107 -0.10942 104 109 0.11220 105 107 0.13162 105 108 -0.11112 105 109 -0.10595 8 Singlet-A 4.9494 250.50 0.0029 0.000 100 106 0.14600 101 106 0.15214 102 106 -0.10213 104 107 0.38314 105 108 0.46327 105 109 0.23059 9 Singlet-A 5.0236 246.80 0.0136 0.000 100 106 0.23199 101 106 -0.16699 103 108 -0.12472 104 108 -0.10591 104 109 -0.11987 105 107 -0.12405 105 108 -0.26140 105 109 0.49001 10 Singlet-A 5.0502 245.50 0.0123 0.000 99 106 0.10592 100 106 0.23902 101 106 -0.33350 104 107 -0.30027 105 107 -0.15968 105 108 0.35134 105 109 -0.12675 105 110 -0.12980 PT49122S Thu Jul 22 13:51:09 2021 GINC-DEPAZ20 PAULAPLA 22-Jul-2021 0 Electronic spectrum imibenconazole_cis CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7767266 RMSD=3.737e-10 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.8364602962 1.5256712186 1.5189809781 0 3.4788008421 1.4137437326 2.6855067129 0 -1.034478826 4.5592325473 -2.9590820225 0 -0.4820836724 -2.4499855828 -1.7754407865 0 -1.0987447673 -3.2097814246 1.4186560001 0 -1.9428029571 -0.6296226483 -0.209222172 0 -0.4134022427 -4.3826940899 1.4414448917 0 0.3291392928 -2.9902282959 3.0660771379 0 -2.0930420595 -2.9268847833 0.3909149776 0 0.781496768 -1.1435979571 -2.0952512683 0 -1.5836944679 -1.8074093965 -0.5118700567 0 1.4475842718 -0.5407963655 -0.8798644116 0 1.7311134082 -1.2803222824 0.2707692787 0 1.8225322815 0.8052814992 -0.9209516855 0 -1.668763875 0.5511688048 -0.8948052384 0 2.3571041877 -0.6916768758 1.3657741053 0 2.4632279032 1.4050937038 0.1578652746 0 -0.6340151061 -2.3900223781 2.3906522017 0 -1.2163129977 1.6736119858 -0.1808207984 0 -1.9537126807 0.7121145789 -2.2580231496 0 2.7181007478 0.6492271895 1.2975476318 0 -1.0165449822 2.8983160519 -0.805442425 0 -1.7720896324 1.9330989347 -2.8961173607 0 -1.2947213619 3.0160603144 -2.1630746979 0 0.4241530759 -4.2024952591 2.4493013673 0 -3.0232175288 -2.6027685981 0.8578646301 0 -2.2567179034 -3.8576205957 -0.151362993 0 0.3574020831 -0.3641824383 -2.7265378883 0 1.5069156556 -1.7000566324 -2.6972009821 0 1.4448868083 -2.3235630212 0.3302551576 0 1.5940484277 1.4031771192 -1.7965251263 0 2.5307813125 -1.2646894273 2.2670511276 0 2.7389828161 2.4511880685 0.1258038138 0 -1.0068510241 -1.387922875 2.5358836288 0 -2.3280989397 -0.1392315057 -2.8136540167 0 -0.6447288658 3.7416195602 -0.2403160196 0 -1.9976102273 2.0445894475 -3.9485777916 0 1.1218170268 -4.9687956317 2.7504388048 Gaussian 16 22-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/gas/CONF27 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_cis CONF27 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 2853.2499334691 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 -0.0591360727 0.000000 4.471553 0.000000 5.412463 7.881953 0.000000 5.175388 7.107536 7.129887 0.000000 4.743772 6.628410 8.917752 3.340631 0.000000 2.975898 6.476773 5.942306 2.810776 3.165382 0.000000 5.924000 7.091941 9.985411 3.753456 1.358653 4.375993 0.000000 4.913805 5.427722 9.754812 4.938648 2.191131 4.632685 2.264897 0.000000 4.762015 7.426415 8.269522 2.741481 1.457707 2.379107 2.458492 3.609358 0.000000 4.775506 6.055666 6.047003 1.845417 4.489094 3.353071 4.942443 5.500362 4.198108 0.000000 3.973933 6.799111 6.842851 1.795289 2.434903 1.267965 3.437603 4.226074 1.525674 2.922648 0.000000 3.904050 4.545101 6.041033 2.858440 4.346317 3.457221 4.859210 4.777143 4.454698 1.511359 3.305810 0.000000 4.003007 4.017880 7.223631 3.233161 3.612278 3.761843 3.948942 3.564135 4.165305 2.553139 3.446490 1.396870 0.000000 3.680010 4.014971 5.138933 4.078991 5.488930 4.091853 6.123350 5.703728 5.566128 2.502172 4.312294 1.397927 2.403809 0.000000 2.732901 6.329304 4.552816 3.345244 4.452165 1.392620 5.601518 5.676416 3.732284 3.212022 2.390976 3.302156 4.033868 3.500629 0.000000 3.890882 2.726297 7.601267 4.584743 4.276276 4.579701 4.615738 3.505283 5.074476 3.829552 4.505586 2.427526 1.391906 2.784918 4.781474 0.000000 3.571431 2.724047 5.647823 5.222468 5.964421 4.867025 6.589466 5.686025 6.291259 3.794810 5.210211 2.427942 2.785713 1.390723 4.348639 2.422138 0.000000 4.016647 5.609887 8.779076 4.169294 1.353793 3.401658 2.218199 1.320648 2.532969 4.866269 3.109013 4.295227 3.364398 5.216446 4.529408 3.589087 5.383415 0.000000 1.747999 5.507037 4.009814 4.481737 5.140008 2.415261 6.321017 5.889157 4.718062 3.948792 3.515974 3.533923 4.197259 3.245978 1.405121 4.555860 3.704839 4.844034 0.000000 4.021926 7.378548 4.017062 3.521002 5.443364 2.449074 6.481952 6.874940 4.503177 3.309310 3.087712 3.877877 4.893111 4.007052 1.401950 5.803937 5.081939 5.742390 2.404788 0.000000 3.667709 1.757720 6.891218 5.411983 5.429081 5.062592 5.928512 4.698986 6.062809 4.298342 5.273945 2.787739 2.398245 2.397527 4.905161 1.390323 1.391104 4.654954 4.326032 5.871276 0.000000 2.705463 5.882076 2.719766 5.461765 6.500940 3.695914 7.643650 7.174572 6.043433 4.607996 4.748863 4.231426 5.115552 3.529093 2.437719 5.383655 3.907236 6.190951 1.389230 2.787069 4.840304 0.000000 4.531500 7.680892 2.728482 4.704409 6.746842 3.717000 7.781370 8.012620 5.875971 4.077776 4.439767 4.533402 5.712064 4.253770 2.434267 6.488714 5.248192 6.923476 2.783713 1.389588 6.276700 2.423513 0.000000 3.998599 6.990184 1.755772 5.539702 7.185284 4.186712 8.277128 8.127512 6.517574 4.649520 5.106451 4.670985 5.791215 4.018418 2.797160 6.287759 4.701506 7.099204 2.395338 2.398218 5.803494 1.390831 1.392134 0.000000 5.938563 6.397563 10.399331 4.662725 2.089720 5.043377 1.322779 1.363463 3.492908 5.489764 4.305395 5.053592 3.872111 6.196120 6.177433 4.151648 6.391679 2.099576 6.643591 7.208782 5.488893 7.942952 8.428671 8.737053 0.000000 4.718368 7.858046 8.355742 3.662649 2.094408 2.489834 3.212450 4.032942 1.090101 5.032487 2.140326 5.221063 4.969629 6.185490 3.854052 5.732199 6.830376 2.846575 4.757226 4.673441 6.612982 6.087303 6.019285 6.609464 4.120214 0.000000 5.812660 8.290433 8.956594 2.787183 2.055616 3.243742 2.492098 4.217932 1.089552 4.513908 2.187760 5.025325 4.766913 6.243012 4.509526 5.797608 7.075993 3.353931 5.628307 5.041062 6.867302 6.899893 6.426583 7.226335 3.750928 1.783456 0.000000 4.798050 6.495720 5.121662 2.441290 5.234542 3.420275 5.840775 6.360134 4.721296 1.088976 3.279560 2.151719 3.422024 2.602767 2.880705 4.566517 3.985552 5.592188 3.620754 2.592137 4.774218 4.027684 3.137036 3.804345 6.444099 5.411820 5.066484 0.000000 5.802837 6.523621 6.760619 2.316928 5.099903 4.385935 5.292689 6.022215 4.899108 1.094633 3.786696 2.156413 3.005876 3.087296 4.289707 4.271700 4.325262 5.562903 5.012962 4.241155 4.790002 5.575987 4.898088 5.511463 5.824179 5.828850 5.030041 1.762612 0.000000 4.629710 4.863279 8.021214 2.857123 2.905178 3.825822 2.987976 3.028871 3.589515 2.777676 3.185576 2.154682 1.083428 3.390841 4.411312 2.137169 3.869059 2.927710 4.829140 5.240706 3.375531 5.883577 6.235189 6.498748 3.010422 4.507803 4.035736 3.790222 3.091617 0.000000 4.112780 4.862202 4.268651 4.376943 6.234413 4.377342 6.927526 6.674347 6.093354 2.689896 4.696409 2.154240 3.390230 1.084580 3.490696 3.869212 2.138953 6.073309 3.252963 3.643783 3.377162 3.167473 3.580615 3.328775 7.128763 6.664273 6.723909 2.348995 3.232471 4.293488 0.000000 4.436670 2.871907 8.598931 5.179191 4.204357 5.152494 4.367127 2.909150 5.259517 4.701525 4.994583 3.405938 2.150547 3.866492 5.561552 1.082039 3.403082 3.361188 5.354102 6.670438 2.153625 6.273305 7.443041 7.251573 3.619641 5.884145 5.957530 5.520002 5.087401 2.459992 4.950518 0.000000 3.947318 2.859318 5.310309 6.165347 6.960330 5.614513 7.640052 6.637889 7.234806 4.656965 6.101460 3.410432 3.867943 2.155130 4.907132 3.400141 1.082304 6.320124 4.042649 5.543320 2.149531 3.895014 5.454374 4.672132 7.418125 7.699438 8.052013 4.661984 5.169156 4.951235 2.470739 4.293720 0.000000 3.090656 5.290822 8.097164 4.471116 2.139114 2.997771 3.243244 2.152524 2.854664 4.970442 3.130099 4.290596 3.555105 4.976471 3.995977 3.629065 5.049491 1.079028 4.098457 5.318670 4.422524 5.434740 6.412598 6.446561 3.158653 2.890905 3.857832 5.531936 5.813916 3.428008 5.772753 3.549972 5.880351 0.000000 4.875306 8.146937 4.875466 3.134524 5.371409 2.678059 6.307052 7.054101 4.253884 3.345809 2.938565 4.261054 5.224266 4.658558 2.143212 6.302693 5.845655 5.917836 3.384417 1.083366 6.556506 3.870372 2.147207 3.383340 7.196089 4.475741 4.573763 2.696314 4.142110 5.375025 4.335529 7.119616 6.405154 5.649998 0.000000 2.835897 5.566232 2.865673 6.381147 7.161026 4.560013 8.299777 7.562964 6.853102 5.416665 5.634458 4.808938 5.579044 3.895218 3.414086 5.589691 3.908618 6.672267 2.146370 3.868137 4.820429 1.081099 3.405139 2.155441 8.454910 6.863998 7.768840 4.903384 6.346471 6.440379 3.591967 6.436916 3.639885 5.843853 4.951445 0.000000 5.613532 8.625551 2.868824 5.217332 7.564626 4.597520 8.536512 8.942513 6.599686 4.617661 5.178820 5.288723 6.539213 5.029502 3.415256 7.395473 6.096795 7.855636 3.865753 2.152996 7.190744 3.401564 1.082110 2.150774 9.264117 6.764000 7.022967 3.583524 5.279206 7.017119 4.235889 8.372079 6.261088 7.403512 2.483213 4.296674 0.000000 6.894160 6.804146 11.315103 5.422222 3.130283 6.081111 2.100923 2.154691 4.480187 6.182934 5.287420 5.735190 4.486072 6.878232 7.179495 4.662293 7.010513 3.140456 7.627628 8.174125 6.018405 8.894286 9.375204 9.681952 1.079183 5.134319 4.590170 7.196115 6.364726 3.599850 7.842188 3.992399 8.034930 4.171320 8.135462 9.377453 10.187994 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2289332 0.1429761 0.1086601 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= 1.00D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.06D-07 NBFU= 1119 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1246 1246 1246 1246 1246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.78046412955 -2653.86041539330 -0.079951263755 -2653.86001306944 0.000402323867 -2653.86105819416 -0.001045124720 -2653.86108661841 -0.000028424251 -2653.86109446620 -0.000007847797 -2653.86109631147 -0.000001845268 -2653.86109635899 -0.000000047516 -2653.86109638265 -0.000000023668 -2653.86109638423 -0.000000001575 -2653.86109638383 0.000000000399 -2653.86109638432 -0.000000000493 -2653.86109638371 0.000000000613 -2653.86109638 13 2.645934989245e+03 -1.196741948681e+04 3.814432603790e+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. PT56910S Thu Jul 22 14:50:29 2021 GINC-DEPAZ20 PAULAPLA 22-Jul-2021 0 Single Point imibenconazole_cis CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8610964 RMSD=4.339e-09 Dipole=-0.6736434,-0.1589015,-1.5283998 Quadrupole=2.4378472,-2.8129209,0.3750737,2.3616044,-2.703552,2.6684086 PG=C01 [X(C17H13Cl3N4S1)] 0 -0.8364602962 1.5256712186 1.5189809781 0 3.4788008421 1.4137437326 2.6855067129 0 -1.034478826 4.5592325473 -2.9590820225 0 -0.4820836724 -2.4499855828 -1.7754407865 0 -1.0987447673 -3.2097814246 1.4186560001 0 -1.9428029571 -0.6296226483 -0.209222172 0 -0.4134022427 -4.3826940899 1.4414448917 0 0.3291392928 -2.9902282959 3.0660771379 0 -2.0930420595 -2.9268847833 0.3909149776 0 0.781496768 -1.1435979571 -2.0952512683 0 -1.5836944679 -1.8074093965 -0.5118700567 0 1.4475842718 -0.5407963655 -0.8798644116 0 1.7311134082 -1.2803222824 0.2707692787 0 1.8225322815 0.8052814992 -0.9209516855 0 -1.668763875 0.5511688048 -0.8948052384 0 2.3571041877 -0.6916768758 1.3657741053 0 2.4632279032 1.4050937038 0.1578652746 0 -0.6340151061 -2.3900223781 2.3906522017 0 -1.2163129977 1.6736119858 -0.1808207984 0 -1.9537126807 0.7121145789 -2.2580231496 0 2.7181007478 0.6492271895 1.2975476318 0 -1.0165449822 2.8983160519 -0.805442425 0 -1.7720896324 1.9330989347 -2.8961173607 0 -1.2947213619 3.0160603144 -2.1630746979 0 0.4241530759 -4.2024952591 2.4493013673 0 -3.0232175288 -2.6027685981 0.8578646301 0 -2.2567179034 -3.8576205957 -0.151362993 0 0.3574020831 -0.3641824383 -2.7265378883 0 1.5069156556 -1.7000566324 -2.6972009821 0 1.4448868083 -2.3235630212 0.3302551576 0 1.5940484277 1.4031771192 -1.7965251263 0 2.5307813125 -1.2646894273 2.2670511276 0 2.7389828161 2.4511880685 0.1258038138 0 -1.0068510241 -1.387922875 2.5358836288 0 -2.3280989397 -0.1392315057 -2.8136540167 0 -0.6447288658 3.7416195602 -0.2403160196 0 -1.9976102273 2.0445894475 -3.9485777916 0 1.1218170268 -4.9687956317 2.7504388048