Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF211 gas EM64L-G16RevC.01 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617317/Gau-34697.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617317/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF211/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF211 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 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 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 -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 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7273 1.7239 1.3909 1.4198 1.4001 1.4122 1.3363 1.436 1.3424 1.31 1.3076 1.351 1.538 1.5249 1.5235 1.5185 1.0993 1.0976 1.0892 1.5261 1.0924 1.0951 1.0914 1.0877 1.3944 1.3909 1.5232 1.0941 1.0923 1.387 1.3842 1.0807 1.0905 1.0916 1.0899 1.3836 1.0806 1.3833 1.0807 1.0786 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|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 110.3677 108.326 121.4693 109.5883 128.6786 102.6902 102.5474 107.1195 111.6086 110.0135 106.9323 110.972 110.1237 101.5509 108.8102 109.6716 116.5376 110.4906 109.4029 103.1502 111.2761 108.2364 111.4134 113.8532 108.7956 114.6222 107.3382 109.4042 108.448 110.3172 106.3392 111.3123 109.3082 108.0465 109.1196 110.8477 108.1387 123.18 119.5082 117.3016 115.4212 109.3152 107.7452 109.5372 108.6994 105.6619 121.8527 116.6166 121.5265 122.1899 119.0748 118.7348 112.4817 111.4974 110.8301 107.7693 106.6241 107.369 119.4012 120.0377 120.5611 118.9675 120.4567 120.5758 110.2539 123.1588 126.586 119.3798 120.0144 120.6054 114.9174 121.757 123.3229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -5.5891 111.1408 -126.3039 21.9683 145.4291 -94.9358 -15.1923 -134.9656 104.9122 28.1289 -91.4305 149.0745 -175.0629 -0.4788 92.1967 -147.1911 -29.7335 -81.2627 39.3494 156.8071 0.5731 -179.8214 174.6542 -5.7403 0.2478 -179.1682 -0.3872 -179.9759 0.0821 179.4879 -56.6283 -177.3513 63.6628 60.2151 -60.5079 -179.4938 -179.1205 60.1565 -58.8294 -48.7887 132.4074 -167.1562 14.04 74.6385 -104.1653 -29.8695 89.5951 -146.914 -147.8987 -28.4342 95.0568 86.4368 -154.0986 -30.6077 166.5447 46.0309 -68.9571 -79.4666 160.0196 45.0315 46.7424 -73.7713 171.2406 66.3689 -57.6135 -171.9763 -173.7329 62.2848 -52.078 -57.645 178.3726 64.0099 -0.53 -179.7569 178.2985 -0.9284 179.8305 -0.4441 0.9571 -179.3174 -68.0209 53.1756 172.7221 55.8451 177.0416 -63.4119 170.8389 -67.9646 51.582 -178.9894 1.0141 0.276 -179.7204 -0.3251 179.6491 179.9485 -0.0772 -179.8243 0.3948 0.1721 -179.6088 179.8486 -0.3719 -0.1256 179.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2163.3889363449 39 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= 602 RedAO= T EigKep= 2.33D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.03D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00446 0.00469 0.00511 0.00646 0.00873 0.00960 0.01209 0.01565 0.01823 0.02210 0.02249 0.02266 0.02282 0.02302 0.02305 0.02310 0.02537 0.02616 0.02669 0.02936 0.03371 0.03581 0.03642 0.04202 0.04425 0.04836 0.04888 0.04955 0.05209 0.05464 0.05586 0.05621 0.05808 0.06844 0.08523 0.08742 0.08791 0.09303 0.09835 0.10309 0.10600 0.11195 0.12498 0.12532 0.12799 0.15249 0.15626 0.15978 0.15998 0.16000 0.16001 0.16004 0.16020 0.16060 0.16535 0.18980 0.20705 0.21914 0.22130 0.22418 0.22632 0.23547 0.24733 0.24815 0.25006 0.25298 0.26147 0.27629 0.28412 0.29329 0.29998 0.30182 0.30788 0.32778 0.33360 0.33537 0.33938 0.34262 0.34382 0.34498 0.34538 0.34556 0.34635 0.34667 0.34841 0.34866 0.35099 0.35705 0.35903 0.35924 0.36137 0.36251 0.36442 0.37674 0.39443 0.40639 0.40870 0.42385 0.43653 0.45488 0.45905 0.47971 0.48356 0.48362 0.50554 0.51296 0.54156 0.55129 0.61880 0.65665 -3.16607860e-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 R41 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32154 3.31691 2.66621 2.72498 2.69413 2.70849 2.56880 2.73875 2.55685 2.49824 2.49498 2.57808 2.92323 2.89476 2.88590 2.87635 2.07255 2.07204 2.05739 2.90181 2.06691 2.07150 2.06223 2.05370 2.64970 2.64122 2.89719 2.07177 2.06866 2.63306 2.62782 2.04426 2.06515 2.06865 2.06563 2.62536 2.04293 2.62550 2.04461 2.03725 2.03943 1.90848 1.88663 2.11835 1.91025 2.24831 1.78927 1.79214 1.86380 1.95631 1.91426 1.85705 1.93934 1.93160 1.76363 1.88332 1.90310 2.05828 1.92360 1.92097 1.79909 1.92741 1.87659 1.94288 1.99234 1.92062 2.00641 1.85553 1.90065 1.90429 1.92939 1.86080 1.94628 1.90648 1.88046 1.89136 1.92658 1.91254 2.15732 2.07638 2.04941 2.00906 1.90667 1.87980 1.91405 1.89739 1.84995 2.13288 2.03019 2.12011 2.13238 2.06196 2.08883 1.95807 1.93823 1.93500 1.88185 1.86794 1.87925 2.07996 2.09694 2.10629 2.07202 2.10974 2.10142 1.92619 2.13997 2.21697 2.07936 2.09141 2.11240 2.00688 2.12388 2.15237 -0.21471 1.81249 -2.31782 0.49497 2.66575 -1.53122 -0.18738 -2.27974 1.89961 0.48474 -1.59225 2.59521 -3.03893 -0.00740 1.66749 -2.52562 -0.44926 -1.34077 0.74930 2.82566 0.00783 -3.12313 3.02876 -0.10220 0.00485 -3.12662 -0.00448 3.12589 -0.00037 3.13092 -0.96968 -3.06866 1.12002 1.06160 -1.03739 -3.13189 -3.11277 1.07143 -1.02307 -0.91605 2.23872 -2.97268 0.18209 1.25129 -1.87712 -0.58493 1.48129 -2.61456 -2.63156 -0.56534 1.62199 1.42604 -2.79092 -0.60359 2.93791 0.82910 -1.16979 -1.36378 2.81059 0.81170 0.86306 -1.24576 3.03854 1.21842 -0.94350 -2.94532 -2.98286 1.13841 -0.86342 -0.94191 -3.10383 1.17753 -0.00440 3.14052 3.12420 -0.01407 -3.14140 -0.00605 0.01256 -3.13527 -1.16570 0.94165 3.03013 0.99232 3.09967 -1.09504 3.00761 -1.16823 0.92025 -3.13221 0.00996 0.00624 -3.13477 -0.00315 3.13722 -3.13841 0.00195 -3.14068 0.00374 0.00033 -3.13843 3.13917 -0.00527 -0.00120 3.13754 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 0.00004 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00012 0.00004 0.00010 -0.00008 -0.00010 -0.00009 -0.00010 -0.00003 -0.00009 0.00004 0.00003 0.00003 0.00013 0.00018 -0.00005 -0.00005 -0.00008 -0.00011 -0.00011 -0.00013 -0.00006 -0.00010 -0.00001 -0.00005 -0.00026 -0.00001 -0.00009 -0.00004 0.00022 -0.00003 0.00019 0.00018 0.00020 0.00012 0.00011 0.00013 0.00015 0.00015 0.00016 -0.00001 -0.00005 0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00005 0.00005 0.00003 0.00007 0.00007 0.00006 0.00008 0.00008 0.00007 0.00005 0.00005 0.00005 0.00007 0.00008 0.00007 0.00007 0.00008 0.00007 0.00008 0.00008 0.00007 -0.00007 -0.00005 -0.00003 -0.00001 0.00005 0.00008 0.00002 0.00005 0.00006 0.00007 0.00007 0.00006 0.00007 0.00007 0.00006 0.00007 0.00006 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00003 -0.00006 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00002 0.00001 3.32158 3.31697 2.66622 2.72497 2.69413 2.70850 2.56882 2.73874 2.55683 2.49822 2.49499 2.57807 2.92323 2.89475 2.88585 2.87636 2.07256 2.07204 2.05739 2.90179 2.06691 2.07151 2.06223 2.05370 2.64969 2.64123 2.89718 2.07178 2.06865 2.63305 2.62781 2.04426 2.06515 2.06865 2.06563 2.62535 2.04292 2.62548 2.04461 2.03725 2.03944 1.90851 1.88665 2.11834 1.91023 2.24835 1.78930 1.79216 1.86377 1.95628 1.91427 1.85701 1.93936 1.93166 1.76364 1.88333 1.90311 2.05825 1.92360 1.92097 1.79909 1.92741 1.87661 1.94289 1.99232 1.92061 2.00637 1.85554 1.90066 1.90429 1.92939 1.86080 1.94627 1.90649 1.88046 1.89137 1.92661 1.91252 2.15732 2.07641 2.04938 2.00905 1.90668 1.87982 1.91405 1.89739 1.84995 2.13287 2.03016 2.12015 2.13239 2.06196 2.08882 1.95807 1.93823 1.93499 1.88185 1.86795 1.87925 2.07992 2.09696 2.10631 2.07201 2.10974 2.10143 1.92619 2.13998 2.21696 2.07935 2.09140 2.11243 2.00685 2.12390 2.15238 -0.21459 1.81253 -2.31772 0.49488 2.66565 -1.53131 -0.18747 -2.27977 1.89952 0.48479 -1.59223 2.59524 -3.03879 -0.00721 1.66744 -2.52567 -0.44933 -1.34088 0.74920 2.82553 0.00777 -3.12323 3.02875 -0.10225 0.00460 -3.12663 -0.00457 3.12585 -0.00015 3.13089 -0.96949 -3.06848 1.12022 1.06172 -1.03727 -3.13176 -3.11261 1.07158 -1.02291 -0.91606 2.23868 -2.97268 0.18206 1.25129 -1.87715 -0.58490 1.48133 -2.61454 -2.63154 -0.56532 1.62199 1.42609 -2.79087 -0.60356 2.93798 0.82917 -1.16973 -1.36370 2.81067 0.81178 0.86311 -1.24570 3.03859 1.21849 -0.94342 -2.94525 -2.98279 1.13848 -0.86335 -0.94184 -3.10375 1.17760 -0.00447 3.14047 3.12417 -0.01408 -3.14135 -0.00597 0.01258 -3.13523 -1.16564 0.94172 3.03020 0.99238 3.09974 -1.09498 3.00767 -1.16816 0.92031 -3.13221 0.00996 0.00623 -3.13479 -0.00315 3.13718 -3.13844 0.00189 -3.14066 0.00377 0.00036 -3.13839 3.13916 -0.00529 -0.00118 3.13755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.000847 0.000205 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.409479e-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 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7577 1.7552 1.4109 1.442 1.4257 1.4333 1.3594 1.4493 1.353 1.322 1.3203 1.3643 1.5469 1.5318 1.5272 1.5221 1.0967 1.0965 1.0887 1.5356 1.0938 1.0962 1.0913 1.0868 1.4022 1.3977 1.5331 1.0963 1.0947 1.3934 1.3906 1.0818 1.0928 1.0947 1.0931 1.3893 1.0811 1.3894 1.082 1.0781 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|-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 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3476 108.0962 121.3728 109.4495 128.8186 102.5178 102.6822 106.7881 112.0882 109.6793 106.4011 111.1158 110.6724 101.0485 107.906 109.0397 117.9309 110.2141 110.0636 103.0803 110.4327 107.5204 111.3187 114.1525 110.0437 114.9586 106.3142 108.899 109.1076 110.5457 106.616 111.5139 109.2334 107.7424 108.3672 110.385 109.5807 123.6055 118.9677 117.4227 115.1109 109.2441 107.7048 109.667 108.7124 105.9944 122.205 116.3215 121.4732 122.1764 118.1417 119.681 112.189 111.0524 110.8675 107.8222 107.0254 107.6729 119.1731 120.1456 120.6813 118.7178 120.8795 120.4027 110.3626 122.6111 127.0231 119.1388 119.8292 121.0318 114.9859 121.6895 123.3219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.5706 0.3575 -179.6092 -0.1803 179.7492 -179.8176 0.112 -179.9474 0.2145 0.0192 -179.8189 179.8609 -0.3021 -0.069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0472572565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327839 0.000000 2.939140 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2.586538 4.338732 4.494303 5.020657 3.246845 1.402159 6.532804 0.000000 4.041878 4.013502 3.532095 2.734322 4.743105 5.773610 6.546277 2.524656 4.330366 3.643483 5.258251 3.499512 1.397674 6.544310 2.392631 0.000000 7.420361 9.954830 4.578703 4.751544 6.111144 6.286992 5.990619 5.364671 3.241803 3.326413 2.589707 6.437378 6.293792 1.533127 7.162468 6.658916 0.000000 2.683795 2.717662 4.316946 4.867912 5.893099 6.493544 8.008244 3.864906 5.592231 5.596625 6.143310 4.512287 2.438757 7.651248 1.393353 2.773874 8.192363 0.000000 4.540570 2.727121 4.709564 4.117806 6.030639 7.018513 7.905875 3.825080 5.586698 4.933171 6.342387 4.699882 2.440742 7.662029 2.784824 1.390580 7.752002 2.418778 0.000000 5.737759 9.085522 3.729389 3.009093 1.353029 2.214355 1.320289 3.270674 3.574089 3.595056 4.998844 2.527757 4.674158 5.556212 5.646383 5.332002 5.927917 6.934013 6.677031 0.000000 3.987183 1.755233 5.009395 4.994620 6.504353 7.311529 8.539821 4.333595 6.106718 5.763618 6.713572 5.099110 2.802685 8.144967 2.399728 2.391790 8.442942 1.389279 1.389354 7.364193 0.000000 5.826494 10.176075 4.097352 4.470349 2.091546 1.322012 1.364261 4.267865 3.933646 4.672139 4.978924 3.483644 5.709100 5.390298 6.333694 6.705032 6.185805 7.709251 8.019560 2.096488 8.444762 0.000000 4.930214 8.670401 2.077029 2.751144 2.724939 2.793737 3.093902 2.806777 1.096747 2.166217 2.159870 3.294244 4.219378 2.760128 5.029301 5.093725 3.512680 6.360605 6.412531 2.910691 6.940782 2.964322 0.000000 5.347212 6.971331 2.763558 2.086575 4.560285 5.303577 5.433881 2.838047 2.179904 1.096476 2.737695 4.223782 3.380613 3.506134 4.493110 3.450327 3.257383 5.402830 4.564803 4.663515 5.418290 5.730463 3.064148 0.000000 6.152517 8.352470 3.236979 2.044286 3.863231 4.624578 4.080781 3.189912 2.208644 1.088723 3.185031 4.063861 4.287154 3.470348 5.521728 4.474396 3.105702 6.621499 5.767954 3.489894 6.710925 4.676170 2.427452 1.790494 0.000000 4.533717 8.428206 2.490740 4.311254 4.703513 4.433754 5.454309 3.875197 2.109127 3.475154 1.093762 4.778212 4.687117 2.157282 4.965087 5.684552 3.507387 6.103671 6.709458 5.300781 6.875118 4.909630 2.517376 3.676905 4.118427 0.000000 4.943391 7.645148 2.689268 3.837672 5.273056 5.432934 6.131310 3.756026 2.144598 2.773241 1.096192 5.072065 4.271979 2.177411 4.770002 4.896446 2.813161 5.714556 5.823734 5.713560 6.170917 5.925457 3.056175 2.459222 3.486227 1.756035 0.000000 4.106790 6.640429 3.368296 2.600391 2.081665 3.270077 3.994398 2.155851 4.129814 3.928998 5.562869 1.091284 2.759998 6.681975 3.587047 3.351727 7.100684 4.654041 4.473663 2.764360 5.010782 4.143641 4.144749 4.626733 4.412543 5.769216 5.868071 0.000000 2.732815 6.677050 2.760150 3.333807 2.059477 2.538713 4.227026 2.178339 3.877886 4.310323 5.068519 1.086770 2.766511 6.329269 2.982355 3.927321 7.107827 4.219835 4.941015 3.341660 5.044825 3.783533 3.876995 4.985140 5.007605 4.937551 5.444651 1.779576 0.000000 6.720702 10.371331 4.030196 4.874820 5.163961 4.900965 4.866369 5.084754 2.783225 3.705440 2.160941 5.786632 6.276163 1.096336 6.952428 7.042107 2.164209 8.172655 8.250245 5.134256 8.741959 4.692537 2.514652 4.128255 3.647149 2.515505 3.074779 6.648422 6.266397 0.000000 6.877899 10.161641 4.510959 5.629829 6.391472 6.165866 6.474258 5.714684 3.481167 4.349690 2.139794 6.708200 6.585293 1.094686 7.081007 7.289628 2.150737 8.127492 8.312836 6.562929 8.678797 6.204904 3.707900 4.349755 4.530863 2.390027 2.529351 7.598133 7.083976 1.749763 0.000000 4.902373 4.870089 3.767901 2.300195 4.673153 5.829691 6.216663 2.677814 4.240920 3.220085 5.274899 3.634643 2.133071 6.387402 3.369651 1.081778 6.290378 3.855636 2.143297 4.987575 3.374341 6.587543 4.938742 3.050542 3.854483 5.872842 4.971197 3.362522 4.315092 6.853475 7.224587 0.000000 7.411971 9.821677 4.429470 4.130706 5.559832 5.899114 5.314974 4.968801 3.038569 2.765580 2.931767 5.947122 5.995700 2.193231 7.024506 6.267270 1.092830 8.092100 7.437585 5.196033 8.260590 5.720866 3.194059 2.877603 2.249041 3.933103 3.247729 6.497260 6.737859 2.511136 3.074875 5.759594 0.000000 7.418390 9.428893 4.744605 4.869631 6.627659 6.915863 6.778855 5.476171 3.581434 3.455514 2.819821 6.730315 6.162672 2.180498 6.996052 6.381010 1.094685 7.883034 7.338036 6.542824 8.024052 6.972859 4.128336 3.029088 3.412261 3.775427 2.599775 7.345384 7.386111 3.079873 2.544795 6.040143 1.767740 0.000000 8.438876 11.019207 5.606232 5.763568 6.964553 7.051967 6.572947 6.413256 4.241446 4.353133 3.524982 7.413584 7.381840 2.176972 8.243549 7.735871 1.093085 9.276077 8.823661 6.673454 9.525877 6.795173 4.354327 4.311859 3.986730 4.312823 3.791164 8.077399 8.086554 2.528628 2.450549 7.329780 1.757450 1.766265 0.000000 2.790194 2.859946 5.017327 5.845035 6.604521 7.051318 8.748431 4.734835 6.347089 6.519124 6.767883 5.259172 3.414672 8.293983 2.150136 3.854937 8.951115 1.081071 3.399389 7.736993 2.152102 8.317395 7.087761 6.330782 7.567654 6.580734 6.338766 5.464881 4.782180 8.809731 8.672529 4.936691 8.934639 8.639073 10.019203 0.000000 5.622254 2.871159 5.612830 4.716134 6.825117 7.897416 8.585869 4.680733 6.342553 5.490732 7.090151 5.546467 3.419926 8.315731 3.866782 2.156090 8.229868 3.398338 1.081960 7.328986 2.149984 8.826837 7.174583 5.029449 6.209464 7.558840 6.516265 5.193806 5.884525 8.941447 8.982780 2.481569 7.864970 7.744159 9.269866 4.292501 0.000000 6.207576 8.907814 4.143257 2.781255 2.136619 3.239039 2.149301 3.413634 3.934047 3.512066 5.407505 2.852990 4.674755 5.939444 5.812414 5.051780 6.055095 7.001028 6.375983 1.078064 7.228515 3.154577 3.465217 4.504740 3.264260 5.877170 5.990185 2.734965 3.825853 5.631240 6.999394 4.525313 5.197171 6.580346 6.809884 7.893059 6.893374 0.000000 6.451758 11.073815 4.845203 5.459514 3.131988 2.100338 2.154893 5.209055 4.607380 5.508792 5.417165 4.470422 6.633649 5.653985 7.153789 7.691816 6.561349 8.534038 8.993677 3.137570 9.351455 1.079222 3.585277 6.540570 5.479219 5.215393 6.437021 5.176700 4.632158 4.819803 6.348575 7.609421 6.201093 7.428380 7.049006 9.069236 9.830027 4.167330 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753904 0.1412978 0.1255388 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.5098107878 39 39 39 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 -0.0469613012 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2147.1988777964 39 39 39 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 -0.0475008276 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2147.6432208534 39 39 39 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 -0.0476569239 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.6282567816 39 39 39 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 -0.0476421456 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.7433495767 39 39 39 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 -0.0475489313 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2147.2023275731 39 39 39 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 -0.0475839701 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.8352316120 39 39 39 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 -0.0475745063 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.3987200231 39 39 39 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 -0.0475522223 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.4572204583 39 39 39 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 -0.0475681583 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.5210086839 39 39 39 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 -0.0475743204 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.5646119774 39 39 39 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 -0.0475768894 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= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.63D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69364106745 -1816.89344459247 -0.199803525019 -1817.19837678992 -0.304932197451 -1817.21908652552 -0.020709735598 -1817.23701428256 -0.017927757035 -1817.23774322584 -0.000728943285 -1817.23783144247 -0.000088216625 -1817.23783923002 -0.000007787556 -1817.23783982308 -0.000000593058 -1817.23783989791 -0.000000074834 -1817.23783990191 -0.000000003999 -1817.23783990364 -0.000000001732 -1817.23783990376 -0.000000000120 -1817.23783990389 -0.000000000128 -1817.23783990369 0.000000000206 -1817.23783990 15 1.812062879478e+03 -8.603172347121e+03 2.810529948652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -3.85049871e-01 9.69085453e-01 -6.58382574e-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 39 17 17 8 8 7 7 7 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 1 1 1 1 -0.000619946 0.003088655 0.014540198 0.002743436 -0.014387003 -0.001874415 -0.004917028 -0.002875781 0.013048475 0.007251077 0.005025570 -0.012839929 0.004747863 -0.009176286 -0.006850912 -0.002673198 -0.005649712 0.018299935 -0.002329428 0.014387086 -0.004813265 0.010551009 -0.007058606 0.001114305 -0.007821986 0.006535120 -0.001999371 -0.010186931 0.003117181 -0.005475490 -0.001231404 -0.001797321 0.002789982 0.007411769 -0.004588646 0.001135182 0.000025773 0.000051450 -0.000966309 -0.002356875 0.001503090 0.002119313 0.000918222 -0.001898905 -0.003884711 -0.000134767 0.002351869 -0.005078078 -0.001219970 0.001208052 -0.003652737 0.000288144 -0.003695885 0.003671872 0.000458252 -0.000587438 -0.005446617 0.004907918 -0.002743387 -0.016151667 -0.001297409 0.006322821 0.001153591 -0.005626403 0.013253196 0.010706074 0.001979898 -0.000558082 0.000078146 0.000991382 -0.001130970 0.000610868 0.000981081 0.000232355 0.000028650 0.001653755 -0.000223416 0.000966507 0.000745665 -0.000894236 -0.000701336 -0.001068523 0.000088735 -0.001461821 -0.001773488 -0.000409631 0.000358122 0.000641373 0.001517487 0.000621343 -0.001472390 -0.000734239 0.000874912 -0.000619055 0.001967520 0.000183313 0.001448372 0.000570859 -0.000514461 -0.000088811 -0.002093707 -0.000642626 -0.001991998 0.001235238 -0.000244472 0.000029294 -0.000328394 0.000451101 0.000229719 -0.000897810 -0.000760193 -0.000371584 -0.001053950 0.000138565 -0.000202808 0.000327120 0.000467957 0.018299935 0.005058873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24234802484 -1817.24235100488 -0.000002980047 -1817.24235097195 0.000000032935 -1817.24235104151 -0.000000069561 -1817.24235104319 -0.000000001683 -1817.24235104374 -0.000000000545 -1817.24235104378 -0.000000000037 -1817.24235104386 -0.000000000089 -1817.24235104394 -0.000000000073 -1817.24235104 9 1.811388789257e+03 -8.569023448245e+03 2.793875272856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT128834.600S Tue Sep 7 14:10:06 2021 -2.48424994e-01 9.82014312e-01 -6.27598330e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.242351 3.831E-9 8.269E-6 8.2485039,-11.8595537,3.6110497,-3.4149802,-0.880544,-0.3077824 C01 [X(C15H17Cl2N3O2)] -0.5808856 -0.4017243 -0.9597584 0.000000755 -0.000002177 0.000012208 0.000002525 -0.000017264 -0.000003335 -0.000000903 0.000007211 -0.000006738 0.000003215 0.000005458 0.000006505 -0.000001419 -0.000003864 -0.000024742 0.000013569 0.000023807 -0.000000368 0.000015073 -0.000001726 0.000007296 0.000011953 -0.000022358 0.000003608 0.000006273 -0.000003444 -0.000010774 -0.000010733 0.000005974 0.000013762 -0.000003417 0.000006363 0.000000155 -0.000016852 0.000010367 0.000001714 -0.000005606 0.000019342 0.000005941 0.000003309 -0.000005505 -0.000002208 -0.000000510 -0.000006424 -0.000025198 0.000000284 -0.000010153 -0.000000633 0.000002959 -0.000001900 0.000003446 0.000000638 -0.000013962 0.000015938 0.000004213 -0.000008920 0.000000173 -0.000000951 -0.000010043 0.000011337 -0.000008996 0.000032013 -0.000001154 -0.000020089 -0.000015556 0.000006131 -0.000003384 0.000001571 0.000000023 0.000000411 0.000001164 -0.000001574 -0.000004572 0.000002091 -0.000002897 -0.000001453 -0.000001237 -0.000001325 -0.000001234 -0.000001344 -0.000000655 0.000003774 -0.000003730 0.000001799 0.000005081 -0.000000180 -0.000001481 -0.000000058 0.000002159 -0.000000712 -0.000000660 0.000002667 -0.000000342 0.000003387 -0.000001311 -0.000000311 0.000003711 0.000000482 -0.000003005 0.000000157 0.000001323 -0.000000519 0.000000512 0.000002610 -0.000000362 -0.000000494 0.000001459 -0.000003229 -0.000002559 0.000000858 0.000000328 0.000002198 0.000002705 -0.000000697 -0.000000107 0.000001472 0.000001892 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF211 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF211 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 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 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/propiconazole_RR/gas/CONF211/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 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7577 1.7552 1.4109 1.442 1.4257 1.4333 1.3594 1.4493 1.353 1.322 1.3203 1.3643 1.5469 1.5318 1.5272 1.5221 1.0967 1.0965 1.0887 1.5356 1.0938 1.0962 1.0913 1.0868 1.4022 1.3977 1.5331 1.0963 1.0947 1.3934 1.3906 1.0818 1.0928 1.0947 1.0931 1.3893 1.0811 1.3894 1.082 1.0781 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|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 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3476 108.0962 121.3728 109.4495 128.8186 102.5178 102.6822 106.7881 112.0882 109.6793 106.4011 111.1158 110.6724 101.0485 107.906 109.0397 117.9309 110.2141 110.0636 103.0803 110.4327 107.5204 111.3187 114.1525 110.0437 114.9586 106.3142 108.899 109.1076 110.5457 106.616 111.5139 109.2334 107.7424 108.3672 110.385 109.5807 123.6055 118.9677 117.4227 115.1109 109.2441 107.7048 109.667 108.7124 105.9944 122.205 116.3215 121.4732 122.1764 118.1417 119.681 112.189 111.0524 110.8675 107.8222 107.0254 107.6729 119.1731 120.1456 120.6813 118.7178 120.8795 120.4027 110.3626 122.6111 127.0231 119.1388 119.8292 121.0318 114.9859 121.6895 123.3219 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -12.3018 103.8481 -132.8014 28.3595 152.7364 -87.7325 -10.736 -130.6192 108.8397 27.7738 -91.2294 148.6944 -174.1177 -0.4238 95.5402 -144.7072 -25.7406 -76.8206 42.9319 161.8985 0.4485 -178.9423 173.5353 -5.8555 0.278 -179.1421 -0.2569 179.1004 -0.0213 179.3882 -55.5584 -175.8215 64.1723 60.8253 -59.4378 -179.4441 -178.3484 61.3885 -58.6177 -52.4859 128.2693 -170.3222 10.4331 71.6936 -107.5511 -33.514 84.8719 -149.8034 -150.7775 -32.3917 92.9331 81.706 -159.9082 -34.5834 168.3301 47.5039 -67.0239 -78.1388 161.035 46.5072 49.4495 -71.3767 174.0955 69.8102 -54.0584 -168.7546 -170.9055 65.2259 -49.4702 -53.9675 -177.8362 67.4677 -0.2522 179.9383 179.0033 -0.8061 -179.9892 -0.3466 0.7195 -179.6379 -66.7896 53.9527 173.6135 56.8556 177.5979 -62.7413 172.3233 -66.9344 52.7264 -179.4626 0.5706 0.3575 -179.6092 -0.1803 179.7492 -179.8176 0.112 -179.9474 0.2145 0.0192 -179.8189 179.8609 -0.3021 -0.069 179.768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00228 0.00330 0.00393 0.00416 0.00616 0.00813 0.00838 0.00859 0.01320 0.01746 0.01784 0.02118 0.02306 0.02408 0.02509 0.02718 0.03026 0.03346 0.03452 0.03677 0.03744 0.03830 0.03888 0.04109 0.04268 0.04373 0.04601 0.04625 0.05000 0.05094 0.05234 0.05765 0.05955 0.07167 0.07224 0.07259 0.07584 0.08276 0.09061 0.09554 0.09896 0.10389 0.10748 0.10796 0.11297 0.11474 0.11568 0.11690 0.11773 0.12086 0.12248 0.13461 0.14689 0.15415 0.15926 0.15962 0.16193 0.17474 0.18407 0.19388 0.19861 0.20280 0.21286 0.21476 0.21789 0.23288 0.23812 0.24464 0.24648 0.24910 0.25648 0.25830 0.26180 0.27930 0.28724 0.28982 0.30066 0.30719 0.31437 0.32312 0.32538 0.32749 0.32903 0.33074 0.33248 0.33361 0.33517 0.33985 0.34113 0.34274 0.35121 0.35210 0.36010 0.36221 0.36320 0.36510 0.36935 0.37198 0.37300 0.37930 0.39625 0.41207 0.42686 0.45135 0.45751 0.46339 0.50240 0.50848 0.51950 0.60066 Angle between quadratic step and forces= 79.31 degrees. 1 2 0.00070135 0.00000029 0.00000020 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 R41 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 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.32154 3.31691 2.66621 2.72498 2.69413 2.70849 2.56880 2.73875 2.55685 2.49824 2.49498 2.57808 2.92323 2.89476 2.88590 2.87635 2.07255 2.07204 2.05739 2.90181 2.06691 2.07150 2.06223 2.05370 2.64970 2.64122 2.89719 2.07177 2.06866 2.63306 2.62782 2.04426 2.06515 2.06865 2.06563 2.62536 2.04293 2.62550 2.04461 2.03725 2.03943 1.90848 1.88663 2.11835 1.91025 2.24831 1.78927 1.79214 1.86380 1.95631 1.91426 1.85705 1.93934 1.93160 1.76363 1.88332 1.90310 2.05828 1.92360 1.92097 1.79909 1.92741 1.87659 1.94288 1.99234 1.92062 2.00641 1.85553 1.90065 1.90429 1.92939 1.86080 1.94628 1.90648 1.88046 1.89136 1.92658 1.91254 2.15732 2.07638 2.04941 2.00906 1.90667 1.87980 1.91405 1.89739 1.84995 2.13288 2.03019 2.12011 2.13238 2.06196 2.08883 1.95807 1.93823 1.93500 1.88185 1.86794 1.87925 2.07996 2.09694 2.10629 2.07202 2.10974 2.10142 1.92619 2.13997 2.21697 2.07936 2.09141 2.11240 2.00688 2.12388 2.15237 -0.21471 1.81249 -2.31782 0.49497 2.66575 -1.53122 -0.18738 -2.27974 1.89961 0.48474 -1.59225 2.59521 -3.03893 -0.00740 1.66749 -2.52562 -0.44926 -1.34077 0.74930 2.82566 0.00783 -3.12313 3.02876 -0.10220 0.00485 -3.12662 -0.00448 3.12589 -0.00037 3.13092 -0.96968 -3.06866 1.12002 1.06160 -1.03739 -3.13189 -3.11277 1.07143 -1.02307 -0.91605 2.23872 -2.97268 0.18209 1.25129 -1.87712 -0.58493 1.48129 -2.61456 -2.63156 -0.56534 1.62199 1.42604 -2.79092 -0.60359 2.93791 0.82910 -1.16979 -1.36378 2.81059 0.81170 0.86306 -1.24576 3.03854 1.21842 -0.94350 -2.94532 -2.98286 1.13841 -0.86342 -0.94191 -3.10383 1.17753 -0.00440 3.14052 3.12420 -0.01407 -3.14140 -0.00605 0.01256 -3.13527 -1.16570 0.94165 3.03013 0.99232 3.09967 -1.09504 3.00761 -1.16823 0.92025 -3.13221 0.00996 0.00624 -3.13477 -0.00315 3.13722 -3.13841 0.00195 -3.14068 0.00374 0.00033 -3.13843 3.13917 -0.00527 -0.00120 3.13754 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00014 0.00016 0.00008 0.00010 -0.00017 -0.00016 -0.00023 -0.00019 -0.00018 -0.00025 -0.00003 -0.00009 -0.00001 -0.00008 -0.00015 -0.00001 -0.00006 0.00001 0.00014 -0.00001 0.00018 0.00015 0.00022 0.00010 0.00007 0.00014 0.00014 0.00011 0.00018 -0.00001 -0.00007 0.00001 -0.00005 0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00008 -0.00008 -0.00009 -0.00001 -0.00001 -0.00001 0.00052 0.00049 0.00049 0.00057 0.00054 0.00054 0.00051 0.00048 0.00048 0.00062 0.00061 0.00060 0.00064 0.00063 0.00063 0.00065 0.00064 0.00064 -0.00013 -0.00009 -0.00007 -0.00004 0.00010 0.00013 0.00004 0.00007 0.00031 0.00031 0.00029 0.00032 0.00032 0.00031 0.00028 0.00028 0.00027 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00004 -0.00008 0.00002 0.00004 0.00004 0.00006 -0.00001 -0.00003 0.00003 0.00001 0.00007 0.00009 0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00002 -0.00003 -0.00004 -0.00000 0.00000 -0.00002 -0.00002 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 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0.00001 0.00014 -0.00001 0.00018 0.00015 0.00022 0.00010 0.00007 0.00014 0.00014 0.00011 0.00018 -0.00001 -0.00007 0.00001 -0.00005 0.00002 -0.00004 -0.00003 -0.00003 -0.00004 -0.00008 -0.00008 -0.00009 -0.00001 -0.00001 -0.00001 0.00052 0.00049 0.00049 0.00057 0.00054 0.00054 0.00051 0.00048 0.00048 0.00062 0.00061 0.00060 0.00064 0.00063 0.00063 0.00065 0.00064 0.00064 -0.00013 -0.00009 -0.00007 -0.00004 0.00010 0.00013 0.00004 0.00007 0.00031 0.00031 0.00029 0.00032 0.00032 0.00031 0.00028 0.00028 0.00027 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 -0.00004 -0.00008 0.00002 0.00004 0.00004 0.00006 -0.00001 -0.00003 0.00003 0.00001 3.32161 3.31700 2.66623 2.72496 2.69415 2.70851 2.56884 2.73873 2.55682 2.49820 2.49498 2.57808 2.92322 2.89474 2.88583 2.87636 2.07256 2.07204 2.05740 2.90180 2.06691 2.07151 2.06224 2.05370 2.64970 2.64124 2.89718 2.07178 2.06866 2.63306 2.62782 2.04426 2.06515 2.06865 2.06564 2.62535 2.04291 2.62547 2.04460 2.03725 2.03944 1.90850 1.88662 2.11830 1.91024 2.24839 1.78929 1.79215 1.86377 1.95630 1.91426 1.85699 1.93937 1.93167 1.76365 1.88335 1.90311 2.05827 1.92359 1.92093 1.79907 1.92741 1.87660 1.94290 1.99235 1.92060 2.00636 1.85555 1.90065 1.90433 1.92939 1.86079 1.94630 1.90650 1.88046 1.89135 1.92662 1.91247 2.15734 2.07641 2.04936 2.00905 1.90669 1.87985 1.91405 1.89736 1.84993 2.13288 2.03014 2.12017 2.13240 2.06196 2.08881 1.95811 1.93822 1.93499 1.88183 1.86794 1.87925 2.07991 2.09697 2.10631 2.07200 2.10974 2.10144 1.92620 2.14000 2.21693 2.07935 2.09139 2.11244 2.00687 2.12390 2.15237 -0.21449 1.81261 -2.31762 0.49486 2.66567 -1.53133 -0.18761 -2.27990 1.89938 0.48490 -1.59211 2.59537 -3.03885 -0.00729 1.66733 -2.52578 -0.44949 -1.34096 0.74912 2.82541 0.00780 -3.12323 3.02875 -0.10227 0.00470 -3.12663 -0.00455 3.12590 -0.00023 3.13091 -0.96950 -3.06851 1.12024 1.06170 -1.03732 -3.13175 -3.11263 1.07154 -1.02289 -0.91607 2.23865 -2.97267 0.18204 1.25131 -1.87716 -0.58496 1.48126 -2.61460 -2.63164 -0.56542 1.62190 1.42603 -2.79093 -0.60361 2.93844 0.82959 -1.16930 -1.36321 2.81113 0.81224 0.86357 -1.24528 3.03902 1.21903 -0.94289 -2.94472 -2.98223 1.13903 -0.86279 -0.94126 -3.10319 1.17817 -0.00453 3.14042 3.12413 -0.01411 -3.14130 -0.00592 0.01260 -3.13520 -1.16539 0.94196 3.03042 0.99264 3.09999 -1.09473 3.00789 -1.16794 0.92052 -3.13219 0.00996 0.00623 -3.13480 -0.00316 3.13716 -3.13845 0.00187 -3.14065 0.00379 0.00038 -3.13837 3.13915 -0.00531 -0.00118 3.13755 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004487 0.000701 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.680317e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2146.5646119774 39 39 39 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 -0.0475768894 0.000000 5.383049 0.000000 3.038019 6.719493 0.000000 4.597016 6.698605 2.277090 0.000000 4.460072 8.226165 2.887876 2.836498 0.000000 4.545187 9.018600 3.216605 3.911395 1.359352 0.000000 6.504565 10.277657 4.424105 4.093256 2.194774 2.265516 0.000000 3.193761 6.088777 1.410897 1.425674 2.477435 3.340993 4.311666 0.000000 4.456711 7.802070 1.441995 2.318874 3.215912 3.499496 4.034307 2.327667 0.000000 5.146611 7.425235 2.292504 1.433269 3.572350 4.323897 4.337575 2.314347 1.527151 0.000000 4.958630 8.291806 2.397038 3.689324 4.611564 4.611970 5.247381 3.598581 1.522101 2.612773 0.000000 3.433597 6.802690 2.454579 2.381363 1.449286 2.449396 3.603921 1.546908 3.307824 3.466387 4.682316 0.000000 2.771726 4.557887 2.406825 2.439798 3.820388 4.656886 5.789925 1.531842 3.518505 3.320387 4.466542 2.532298 0.000000 6.458796 9.706544 3.793725 4.659197 5.479559 5.384690 5.525295 4.879139 2.578229 3.363314 1.535569 5.843451 5.875590 0.000000 1.757683 4.013178 2.997398 3.762376 4.568512 5.129434 6.667089 2.586538 4.338732 4.494303 5.020657 3.246845 1.402159 6.532804 0.000000 4.041878 4.013502 3.532095 2.734322 4.743105 5.773610 6.546277 2.524656 4.330366 3.643483 5.258251 3.499512 1.397674 6.544310 2.392631 0.000000 7.420361 9.954830 4.578703 4.751544 6.111144 6.286992 5.990619 5.364671 3.241803 3.326413 2.589707 6.437378 6.293792 1.533127 7.162468 6.658916 0.000000 2.683795 2.717662 4.316946 4.867912 5.893099 6.493544 8.008244 3.864906 5.592231 5.596625 6.143310 4.512287 2.438757 7.651248 1.393353 2.773874 8.192363 0.000000 4.540570 2.727121 4.709564 4.117806 6.030639 7.018513 7.905875 3.825080 5.586698 4.933171 6.342387 4.699882 2.440742 7.662029 2.784824 1.390580 7.752002 2.418778 0.000000 5.737759 9.085522 3.729389 3.009093 1.353029 2.214355 1.320289 3.270674 3.574089 3.595056 4.998844 2.527757 4.674158 5.556212 5.646383 5.332002 5.927917 6.934013 6.677031 0.000000 3.987183 1.755233 5.009395 4.994620 6.504353 7.311529 8.539821 4.333595 6.106718 5.763618 6.713572 5.099110 2.802685 8.144967 2.399728 2.391790 8.442942 1.389279 1.389354 7.364193 0.000000 5.826494 10.176075 4.097352 4.470349 2.091546 1.322012 1.364261 4.267865 3.933646 4.672139 4.978924 3.483644 5.709100 5.390298 6.333694 6.705032 6.185805 7.709251 8.019560 2.096488 8.444762 0.000000 4.930214 8.670401 2.077029 2.751144 2.724939 2.793737 3.093902 2.806777 1.096747 2.166217 2.159870 3.294244 4.219378 2.760128 5.029301 5.093725 3.512680 6.360605 6.412531 2.910691 6.940782 2.964322 0.000000 5.347212 6.971331 2.763558 2.086575 4.560285 5.303577 5.433881 2.838047 2.179904 1.096476 2.737695 4.223782 3.380613 3.506134 4.493110 3.450327 3.257383 5.402830 4.564803 4.663515 5.418290 5.730463 3.064148 0.000000 6.152517 8.352470 3.236979 2.044286 3.863231 4.624578 4.080781 3.189912 2.208644 1.088723 3.185031 4.063861 4.287154 3.470348 5.521728 4.474396 3.105702 6.621499 5.767954 3.489894 6.710925 4.676170 2.427452 1.790494 0.000000 4.533717 8.428206 2.490740 4.311254 4.703513 4.433754 5.454309 3.875197 2.109127 3.475154 1.093762 4.778212 4.687117 2.157282 4.965087 5.684552 3.507387 6.103671 6.709458 5.300781 6.875118 4.909630 2.517376 3.676905 4.118427 0.000000 4.943391 7.645148 2.689268 3.837672 5.273056 5.432934 6.131310 3.756026 2.144598 2.773241 1.096192 5.072065 4.271979 2.177411 4.770002 4.896446 2.813161 5.714556 5.823734 5.713560 6.170917 5.925457 3.056175 2.459222 3.486227 1.756035 0.000000 4.106790 6.640429 3.368296 2.600391 2.081665 3.270077 3.994398 2.155851 4.129814 3.928998 5.562869 1.091284 2.759998 6.681975 3.587047 3.351727 7.100684 4.654041 4.473663 2.764360 5.010782 4.143641 4.144749 4.626733 4.412543 5.769216 5.868071 0.000000 2.732815 6.677050 2.760150 3.333807 2.059477 2.538713 4.227026 2.178339 3.877886 4.310323 5.068519 1.086770 2.766511 6.329269 2.982355 3.927321 7.107827 4.219835 4.941015 3.341660 5.044825 3.783533 3.876995 4.985140 5.007605 4.937551 5.444651 1.779576 0.000000 6.720702 10.371331 4.030196 4.874820 5.163961 4.900965 4.866369 5.084754 2.783225 3.705440 2.160941 5.786632 6.276163 1.096336 6.952428 7.042107 2.164209 8.172655 8.250245 5.134256 8.741959 4.692537 2.514652 4.128255 3.647149 2.515505 3.074779 6.648422 6.266397 0.000000 6.877899 10.161641 4.510959 5.629829 6.391472 6.165866 6.474258 5.714684 3.481167 4.349690 2.139794 6.708200 6.585293 1.094686 7.081007 7.289628 2.150737 8.127492 8.312836 6.562929 8.678797 6.204904 3.707900 4.349755 4.530863 2.390027 2.529351 7.598133 7.083976 1.749763 0.000000 4.902373 4.870089 3.767901 2.300195 4.673153 5.829691 6.216663 2.677814 4.240920 3.220085 5.274899 3.634643 2.133071 6.387402 3.369651 1.081778 6.290378 3.855636 2.143297 4.987575 3.374341 6.587543 4.938742 3.050542 3.854483 5.872842 4.971197 3.362522 4.315092 6.853475 7.224587 0.000000 7.411971 9.821677 4.429470 4.130706 5.559832 5.899114 5.314974 4.968801 3.038569 2.765580 2.931767 5.947122 5.995700 2.193231 7.024506 6.267270 1.092830 8.092100 7.437585 5.196033 8.260590 5.720866 3.194059 2.877603 2.249041 3.933103 3.247729 6.497260 6.737859 2.511136 3.074875 5.759594 0.000000 7.418390 9.428893 4.744605 4.869631 6.627659 6.915863 6.778855 5.476171 3.581434 3.455514 2.819821 6.730315 6.162672 2.180498 6.996052 6.381010 1.094685 7.883034 7.338036 6.542824 8.024052 6.972859 4.128336 3.029088 3.412261 3.775427 2.599775 7.345384 7.386111 3.079873 2.544795 6.040143 1.767740 0.000000 8.438876 11.019207 5.606232 5.763568 6.964553 7.051967 6.572947 6.413256 4.241446 4.353133 3.524982 7.413584 7.381840 2.176972 8.243549 7.735871 1.093085 9.276077 8.823661 6.673454 9.525877 6.795173 4.354327 4.311859 3.986730 4.312823 3.791164 8.077399 8.086554 2.528628 2.450549 7.329780 1.757450 1.766265 0.000000 2.790194 2.859946 5.017327 5.845035 6.604521 7.051318 8.748431 4.734835 6.347089 6.519124 6.767883 5.259172 3.414672 8.293983 2.150136 3.854937 8.951115 1.081071 3.399389 7.736993 2.152102 8.317395 7.087761 6.330782 7.567654 6.580734 6.338766 5.464881 4.782180 8.809731 8.672529 4.936691 8.934639 8.639073 10.019203 0.000000 5.622254 2.871159 5.612830 4.716134 6.825117 7.897416 8.585869 4.680733 6.342553 5.490732 7.090151 5.546467 3.419926 8.315731 3.866782 2.156090 8.229868 3.398338 1.081960 7.328986 2.149984 8.826837 7.174583 5.029449 6.209464 7.558840 6.516265 5.193806 5.884525 8.941447 8.982780 2.481569 7.864970 7.744159 9.269866 4.292501 0.000000 6.207576 8.907814 4.143257 2.781255 2.136619 3.239039 2.149301 3.413634 3.934047 3.512066 5.407505 2.852990 4.674755 5.939444 5.812414 5.051780 6.055095 7.001028 6.375983 1.078064 7.228515 3.154577 3.465217 4.504740 3.264260 5.877170 5.990185 2.734965 3.825853 5.631240 6.999394 4.525313 5.197171 6.580346 6.809884 7.893059 6.893374 0.000000 6.451758 11.073815 4.845203 5.459514 3.131988 2.100338 2.154893 5.209055 4.607380 5.508792 5.417165 4.470422 6.633649 5.653985 7.153789 7.691816 6.561349 8.534038 8.993677 3.137570 9.351455 1.079222 3.585277 6.540570 5.479219 5.215393 6.437021 5.176700 4.632158 4.819803 6.348575 7.609421 6.201093 7.428380 7.049006 9.069236 9.830027 4.167330 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753904 0.1412978 0.1255388 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= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.63D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24235104388 -1817.24235104 1 1.811388788460e+03 -8.569023447301e+03 2.793875272710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.55% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.57D+02 6.48D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.75D+01 9.14D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 5.34D-01 4.98D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.95D-03 4.24D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.28D-06 2.72D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.66D-08 1.27D-05. 43 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.42D-11 3.24D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.16D-14 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.640 -9.162 178.150 6.229 -16.375 202.724 391.028 -17.856 252.253 5.406 -36.625 350.714 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122688.200S Tue Sep 7 16:18:10 2021 -2.48424367e-01 9.82014455e-01 -6.27598863e-01 2.90640180e+02 -9.16205377e+00 1.78150012e+02 6.22872916e+00 -1.63750247e+01 2.02724400e+02 -3.7862 -2.9023 -0.0016 -0.0007 0.0004 3.2073 20.2177 31.6535 42.9083 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2164 31.6525 42.9070 52.1669 58.9779 74.7976 92.0242 108.2158 117.3634 144.1198 168.0506 173.1080 189.5381 202.7043 231.5429 255.1329 279.8219 307.2346 322.4409 344.4959 371.5454 392.8765 403.3857 445.1939 454.7231 464.3873 512.5135 526.3162 580.3415 636.3653 642.7409 677.5514 681.5363 693.1618 723.4178 753.8183 788.5965 805.9890 820.1640 839.1961 845.6131 859.4020 887.5235 888.2265 897.4139 905.7589 926.4961 972.1478 979.6597 987.6578 999.0174 1020.2769 1028.3331 1042.4298 1062.2861 1073.3305 1081.9339 1095.5862 1121.7304 1145.2391 1157.4056 1158.2049 1170.5752 1182.4385 1211.1100 1224.9762 1231.2457 1245.9265 1271.5841 1287.1294 1303.3617 1304.4714 1307.1897 1342.0544 1355.1266 1357.8428 1381.4026 1384.7263 1387.9045 1393.7946 1407.5050 1419.1306 1431.7660 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-0.000000712 -0.000000662 0.000002668 -0.000000341 0.000003389 -0.000001325 -0.000000294 0.000003711 0.000000481 -0.000003005 0.000000157 0.000001323 -0.000000518 0.000000511 0.000002611 -0.000000362 -0.000000492 0.000001451 -0.000003219 -0.000002560 0.000000856 0.000000336 0.000002199 0.000002704 -0.000000698 -0.000000107 0.000001469 0.000001891 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF211/ #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 propiconazole_RR CONF211 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 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 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 624 A 602 A 602 962 624 89 89 2146.5646119774 39 39 39 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 -0.0475768894 0.000000 5.383049 0.000000 3.038019 6.719493 0.000000 4.597016 6.698605 2.277090 0.000000 4.460072 8.226165 2.887876 2.836498 0.000000 4.545187 9.018600 3.216605 3.911395 1.359352 0.000000 6.504565 10.277657 4.424105 4.093256 2.194774 2.265516 0.000000 3.193761 6.088777 1.410897 1.425674 2.477435 3.340993 4.311666 0.000000 4.456711 7.802070 1.441995 2.318874 3.215912 3.499496 4.034307 2.327667 0.000000 5.146611 7.425235 2.292504 1.433269 3.572350 4.323897 4.337575 2.314347 1.527151 0.000000 4.958630 8.291806 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2.773874 8.192363 0.000000 4.540570 2.727121 4.709564 4.117806 6.030639 7.018513 7.905875 3.825080 5.586698 4.933171 6.342387 4.699882 2.440742 7.662029 2.784824 1.390580 7.752002 2.418778 0.000000 5.737759 9.085522 3.729389 3.009093 1.353029 2.214355 1.320289 3.270674 3.574089 3.595056 4.998844 2.527757 4.674158 5.556212 5.646383 5.332002 5.927917 6.934013 6.677031 0.000000 3.987183 1.755233 5.009395 4.994620 6.504353 7.311529 8.539821 4.333595 6.106718 5.763618 6.713572 5.099110 2.802685 8.144967 2.399728 2.391790 8.442942 1.389279 1.389354 7.364193 0.000000 5.826494 10.176075 4.097352 4.470349 2.091546 1.322012 1.364261 4.267865 3.933646 4.672139 4.978924 3.483644 5.709100 5.390298 6.333694 6.705032 6.185805 7.709251 8.019560 2.096488 8.444762 0.000000 4.930214 8.670401 2.077029 2.751144 2.724939 2.793737 3.093902 2.806777 1.096747 2.166217 2.159870 3.294244 4.219378 2.760128 5.029301 5.093725 3.512680 6.360605 6.412531 2.910691 6.940782 2.964322 0.000000 5.347212 6.971331 2.763558 2.086575 4.560285 5.303577 5.433881 2.838047 2.179904 1.096476 2.737695 4.223782 3.380613 3.506134 4.493110 3.450327 3.257383 5.402830 4.564803 4.663515 5.418290 5.730463 3.064148 0.000000 6.152517 8.352470 3.236979 2.044286 3.863231 4.624578 4.080781 3.189912 2.208644 1.088723 3.185031 4.063861 4.287154 3.470348 5.521728 4.474396 3.105702 6.621499 5.767954 3.489894 6.710925 4.676170 2.427452 1.790494 0.000000 4.533717 8.428206 2.490740 4.311254 4.703513 4.433754 5.454309 3.875197 2.109127 3.475154 1.093762 4.778212 4.687117 2.157282 4.965087 5.684552 3.507387 6.103671 6.709458 5.300781 6.875118 4.909630 2.517376 3.676905 4.118427 0.000000 4.943391 7.645148 2.689268 3.837672 5.273056 5.432934 6.131310 3.756026 2.144598 2.773241 1.096192 5.072065 4.271979 2.177411 4.770002 4.896446 2.813161 5.714556 5.823734 5.713560 6.170917 5.925457 3.056175 2.459222 3.486227 1.756035 0.000000 4.106790 6.640429 3.368296 2.600391 2.081665 3.270077 3.994398 2.155851 4.129814 3.928998 5.562869 1.091284 2.759998 6.681975 3.587047 3.351727 7.100684 4.654041 4.473663 2.764360 5.010782 4.143641 4.144749 4.626733 4.412543 5.769216 5.868071 0.000000 2.732815 6.677050 2.760150 3.333807 2.059477 2.538713 4.227026 2.178339 3.877886 4.310323 5.068519 1.086770 2.766511 6.329269 2.982355 3.927321 7.107827 4.219835 4.941015 3.341660 5.044825 3.783533 3.876995 4.985140 5.007605 4.937551 5.444651 1.779576 0.000000 6.720702 10.371331 4.030196 4.874820 5.163961 4.900965 4.866369 5.084754 2.783225 3.705440 2.160941 5.786632 6.276163 1.096336 6.952428 7.042107 2.164209 8.172655 8.250245 5.134256 8.741959 4.692537 2.514652 4.128255 3.647149 2.515505 3.074779 6.648422 6.266397 0.000000 6.877899 10.161641 4.510959 5.629829 6.391472 6.165866 6.474258 5.714684 3.481167 4.349690 2.139794 6.708200 6.585293 1.094686 7.081007 7.289628 2.150737 8.127492 8.312836 6.562929 8.678797 6.204904 3.707900 4.349755 4.530863 2.390027 2.529351 7.598133 7.083976 1.749763 0.000000 4.902373 4.870089 3.767901 2.300195 4.673153 5.829691 6.216663 2.677814 4.240920 3.220085 5.274899 3.634643 2.133071 6.387402 3.369651 1.081778 6.290378 3.855636 2.143297 4.987575 3.374341 6.587543 4.938742 3.050542 3.854483 5.872842 4.971197 3.362522 4.315092 6.853475 7.224587 0.000000 7.411971 9.821677 4.429470 4.130706 5.559832 5.899114 5.314974 4.968801 3.038569 2.765580 2.931767 5.947122 5.995700 2.193231 7.024506 6.267270 1.092830 8.092100 7.437585 5.196033 8.260590 5.720866 3.194059 2.877603 2.249041 3.933103 3.247729 6.497260 6.737859 2.511136 3.074875 5.759594 0.000000 7.418390 9.428893 4.744605 4.869631 6.627659 6.915863 6.778855 5.476171 3.581434 3.455514 2.819821 6.730315 6.162672 2.180498 6.996052 6.381010 1.094685 7.883034 7.338036 6.542824 8.024052 6.972859 4.128336 3.029088 3.412261 3.775427 2.599775 7.345384 7.386111 3.079873 2.544795 6.040143 1.767740 0.000000 8.438876 11.019207 5.606232 5.763568 6.964553 7.051967 6.572947 6.413256 4.241446 4.353133 3.524982 7.413584 7.381840 2.176972 8.243549 7.735871 1.093085 9.276077 8.823661 6.673454 9.525877 6.795173 4.354327 4.311859 3.986730 4.312823 3.791164 8.077399 8.086554 2.528628 2.450549 7.329780 1.757450 1.766265 0.000000 2.790194 2.859946 5.017327 5.845035 6.604521 7.051318 8.748431 4.734835 6.347089 6.519124 6.767883 5.259172 3.414672 8.293983 2.150136 3.854937 8.951115 1.081071 3.399389 7.736993 2.152102 8.317395 7.087761 6.330782 7.567654 6.580734 6.338766 5.464881 4.782180 8.809731 8.672529 4.936691 8.934639 8.639073 10.019203 0.000000 5.622254 2.871159 5.612830 4.716134 6.825117 7.897416 8.585869 4.680733 6.342553 5.490732 7.090151 5.546467 3.419926 8.315731 3.866782 2.156090 8.229868 3.398338 1.081960 7.328986 2.149984 8.826837 7.174583 5.029449 6.209464 7.558840 6.516265 5.193806 5.884525 8.941447 8.982780 2.481569 7.864970 7.744159 9.269866 4.292501 0.000000 6.207576 8.907814 4.143257 2.781255 2.136619 3.239039 2.149301 3.413634 3.934047 3.512066 5.407505 2.852990 4.674755 5.939444 5.812414 5.051780 6.055095 7.001028 6.375983 1.078064 7.228515 3.154577 3.465217 4.504740 3.264260 5.877170 5.990185 2.734965 3.825853 5.631240 6.999394 4.525313 5.197171 6.580346 6.809884 7.893059 6.893374 0.000000 6.451758 11.073815 4.845203 5.459514 3.131988 2.100338 2.154893 5.209055 4.607380 5.508792 5.417165 4.470422 6.633649 5.653985 7.153789 7.691816 6.561349 8.534038 8.993677 3.137570 9.351455 1.079222 3.585277 6.540570 5.479219 5.215393 6.437021 5.176700 4.632158 4.819803 6.348575 7.609421 6.201093 7.428380 7.049006 9.069236 9.830027 4.167330 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753904 0.1412978 0.1255388 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= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.63D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24235104376 -1817.24235104 1 1.811388789215e+03 -8.569023446009e+03 2.793875270662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT938.500S Tue Sep 7 16:19:16 2021 GINC-COPERNICIO PAULAPLA 07-Sep-2021 0 Wavefunction propiconazole_RR CONF211 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.242351 RMSD=5.083e-09 Dipole=-0.5808853,-0.4017252,-0.9597578 Quadrupole=8.2485034,-11.8595506,3.6110471,-3.4149828,-0.8805427,-0.3077845 PG=C01 [X(C15H17Cl2N3O2)] 0 0.6689155973 -1.3653398711 2.3820510382 0 1.5997793763 -5.4700986471 -0.9737894263 0 -0.8239497976 0.5949483824 0.6049226806 0 -0.0391090014 1.0041318072 -1.4931083841 0 1.2287348419 2.6212598434 0.4621893825 0 0.8592592984 3.1199398741 1.6715876261 0 0.697914973 4.7145246831 0.0703906068 0 0.3000649604 0.4319242789 -0.2321222167 0 -1.7513268887 1.5098663393 -0.0133376993 0 -1.4451385351 1.2822327287 -1.4920603687 0 -3.1481695056 1.1691400037 0.4861910287 0 1.5296498125 1.2145348439 0.2861099793 0 0.6271187058 -1.0580201601 -0.3722683217 0 -4.2267712645 2.2106854031 0.1548682344 0 0.8027030344 -1.9200564327 0.7195705858 0 0.7770305163 -1.6007361051 -1.6515177097 0 -4.6059170848 2.3056832544 -1.3275967134 0 1.0982935666 -3.2698743926 0.5405459295 0 1.0735855166 -2.9438451389 -1.8560313815 0 1.118548462 3.5890538138 -0.4769168084 0 1.2287818788 -3.7692747936 -0.7492864598 0 0.5550713093 4.3738534906 1.3836866952 0 -1.488374479 2.5349301015 0.2746814996 0 -2.0048889963 0.4265263484 -1.8879212727 0 -1.6067554365 2.1566729759 -2.1201947608 0 -3.0698259606 1.0679560894 1.5724409944 0 -3.4330744635 0.1838459056 0.0993296119 0 2.3365795255 1.1077675846 -0.4407780384 0 1.8508430308 0.8217476846 1.2471628329 0 -3.9031113433 3.1936898649 0.5166667848 0 -5.1224621336 1.957179064 0.7308970009 0 0.6499769769 -0.9446597255 -2.5022025051 0 -3.7849582643 2.6868901398 -1.9399567658 0 -4.8925979602 1.3262742182 -1.7237115613 0 -5.4525764378 2.9821549492 -1.4703838334 0 1.2230934302 -3.9166592197 1.3977554636 0 1.181116985 -3.3427630372 -2.8560011173 0 1.3432214479 3.4174193727 -1.5172462611 0 0.228890654 5.066987626 2.1438780375 Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF211/ #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 propiconazole_RR CONF211 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 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 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 624 A 602 A 602 962 624 89 89 2146.5646119774 39 39 39 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 -0.0475768894 0.000000 5.383049 0.000000 3.038019 6.719493 0.000000 4.597016 6.698605 2.277090 0.000000 4.460072 8.226165 2.887876 2.836498 0.000000 4.545187 9.018600 3.216605 3.911395 1.359352 0.000000 6.504565 10.277657 4.424105 4.093256 2.194774 2.265516 0.000000 3.193761 6.088777 1.410897 1.425674 2.477435 3.340993 4.311666 0.000000 4.456711 7.802070 1.441995 2.318874 3.215912 3.499496 4.034307 2.327667 0.000000 5.146611 7.425235 2.292504 1.433269 3.572350 4.323897 4.337575 2.314347 1.527151 0.000000 4.958630 8.291806 2.397038 3.689324 4.611564 4.611970 5.247381 3.598581 1.522101 2.612773 0.000000 3.433597 6.802690 2.454579 2.381363 1.449286 2.449396 3.603921 1.546908 3.307824 3.466387 4.682316 0.000000 2.771726 4.557887 2.406825 2.439798 3.820388 4.656886 5.789925 1.531842 3.518505 3.320387 4.466542 2.532298 0.000000 6.458796 9.706544 3.793725 4.659197 5.479559 5.384690 5.525295 4.879139 2.578229 3.363314 1.535569 5.843451 5.875590 0.000000 1.757683 4.013178 2.997398 3.762376 4.568512 5.129434 6.667089 2.586538 4.338732 4.494303 5.020657 3.246845 1.402159 6.532804 0.000000 4.041878 4.013502 3.532095 2.734322 4.743105 5.773610 6.546277 2.524656 4.330366 3.643483 5.258251 3.499512 1.397674 6.544310 2.392631 0.000000 7.420361 9.954830 4.578703 4.751544 6.111144 6.286992 5.990619 5.364671 3.241803 3.326413 2.589707 6.437378 6.293792 1.533127 7.162468 6.658916 0.000000 2.683795 2.717662 4.316946 4.867912 5.893099 6.493544 8.008244 3.864906 5.592231 5.596625 6.143310 4.512287 2.438757 7.651248 1.393353 2.773874 8.192363 0.000000 4.540570 2.727121 4.709564 4.117806 6.030639 7.018513 7.905875 3.825080 5.586698 4.933171 6.342387 4.699882 2.440742 7.662029 2.784824 1.390580 7.752002 2.418778 0.000000 5.737759 9.085522 3.729389 3.009093 1.353029 2.214355 1.320289 3.270674 3.574089 3.595056 4.998844 2.527757 4.674158 5.556212 5.646383 5.332002 5.927917 6.934013 6.677031 0.000000 3.987183 1.755233 5.009395 4.994620 6.504353 7.311529 8.539821 4.333595 6.106718 5.763618 6.713572 5.099110 2.802685 8.144967 2.399728 2.391790 8.442942 1.389279 1.389354 7.364193 0.000000 5.826494 10.176075 4.097352 4.470349 2.091546 1.322012 1.364261 4.267865 3.933646 4.672139 4.978924 3.483644 5.709100 5.390298 6.333694 6.705032 6.185805 7.709251 8.019560 2.096488 8.444762 0.000000 4.930214 8.670401 2.077029 2.751144 2.724939 2.793737 3.093902 2.806777 1.096747 2.166217 2.159870 3.294244 4.219378 2.760128 5.029301 5.093725 3.512680 6.360605 6.412531 2.910691 6.940782 2.964322 0.000000 5.347212 6.971331 2.763558 2.086575 4.560285 5.303577 5.433881 2.838047 2.179904 1.096476 2.737695 4.223782 3.380613 3.506134 4.493110 3.450327 3.257383 5.402830 4.564803 4.663515 5.418290 5.730463 3.064148 0.000000 6.152517 8.352470 3.236979 2.044286 3.863231 4.624578 4.080781 3.189912 2.208644 1.088723 3.185031 4.063861 4.287154 3.470348 5.521728 4.474396 3.105702 6.621499 5.767954 3.489894 6.710925 4.676170 2.427452 1.790494 0.000000 4.533717 8.428206 2.490740 4.311254 4.703513 4.433754 5.454309 3.875197 2.109127 3.475154 1.093762 4.778212 4.687117 2.157282 4.965087 5.684552 3.507387 6.103671 6.709458 5.300781 6.875118 4.909630 2.517376 3.676905 4.118427 0.000000 4.943391 7.645148 2.689268 3.837672 5.273056 5.432934 6.131310 3.756026 2.144598 2.773241 1.096192 5.072065 4.271979 2.177411 4.770002 4.896446 2.813161 5.714556 5.823734 5.713560 6.170917 5.925457 3.056175 2.459222 3.486227 1.756035 0.000000 4.106790 6.640429 3.368296 2.600391 2.081665 3.270077 3.994398 2.155851 4.129814 3.928998 5.562869 1.091284 2.759998 6.681975 3.587047 3.351727 7.100684 4.654041 4.473663 2.764360 5.010782 4.143641 4.144749 4.626733 4.412543 5.769216 5.868071 0.000000 2.732815 6.677050 2.760150 3.333807 2.059477 2.538713 4.227026 2.178339 3.877886 4.310323 5.068519 1.086770 2.766511 6.329269 2.982355 3.927321 7.107827 4.219835 4.941015 3.341660 5.044825 3.783533 3.876995 4.985140 5.007605 4.937551 5.444651 1.779576 0.000000 6.720702 10.371331 4.030196 4.874820 5.163961 4.900965 4.866369 5.084754 2.783225 3.705440 2.160941 5.786632 6.276163 1.096336 6.952428 7.042107 2.164209 8.172655 8.250245 5.134256 8.741959 4.692537 2.514652 4.128255 3.647149 2.515505 3.074779 6.648422 6.266397 0.000000 6.877899 10.161641 4.510959 5.629829 6.391472 6.165866 6.474258 5.714684 3.481167 4.349690 2.139794 6.708200 6.585293 1.094686 7.081007 7.289628 2.150737 8.127492 8.312836 6.562929 8.678797 6.204904 3.707900 4.349755 4.530863 2.390027 2.529351 7.598133 7.083976 1.749763 0.000000 4.902373 4.870089 3.767901 2.300195 4.673153 5.829691 6.216663 2.677814 4.240920 3.220085 5.274899 3.634643 2.133071 6.387402 3.369651 1.081778 6.290378 3.855636 2.143297 4.987575 3.374341 6.587543 4.938742 3.050542 3.854483 5.872842 4.971197 3.362522 4.315092 6.853475 7.224587 0.000000 7.411971 9.821677 4.429470 4.130706 5.559832 5.899114 5.314974 4.968801 3.038569 2.765580 2.931767 5.947122 5.995700 2.193231 7.024506 6.267270 1.092830 8.092100 7.437585 5.196033 8.260590 5.720866 3.194059 2.877603 2.249041 3.933103 3.247729 6.497260 6.737859 2.511136 3.074875 5.759594 0.000000 7.418390 9.428893 4.744605 4.869631 6.627659 6.915863 6.778855 5.476171 3.581434 3.455514 2.819821 6.730315 6.162672 2.180498 6.996052 6.381010 1.094685 7.883034 7.338036 6.542824 8.024052 6.972859 4.128336 3.029088 3.412261 3.775427 2.599775 7.345384 7.386111 3.079873 2.544795 6.040143 1.767740 0.000000 8.438876 11.019207 5.606232 5.763568 6.964553 7.051967 6.572947 6.413256 4.241446 4.353133 3.524982 7.413584 7.381840 2.176972 8.243549 7.735871 1.093085 9.276077 8.823661 6.673454 9.525877 6.795173 4.354327 4.311859 3.986730 4.312823 3.791164 8.077399 8.086554 2.528628 2.450549 7.329780 1.757450 1.766265 0.000000 2.790194 2.859946 5.017327 5.845035 6.604521 7.051318 8.748431 4.734835 6.347089 6.519124 6.767883 5.259172 3.414672 8.293983 2.150136 3.854937 8.951115 1.081071 3.399389 7.736993 2.152102 8.317395 7.087761 6.330782 7.567654 6.580734 6.338766 5.464881 4.782180 8.809731 8.672529 4.936691 8.934639 8.639073 10.019203 0.000000 5.622254 2.871159 5.612830 4.716134 6.825117 7.897416 8.585869 4.680733 6.342553 5.490732 7.090151 5.546467 3.419926 8.315731 3.866782 2.156090 8.229868 3.398338 1.081960 7.328986 2.149984 8.826837 7.174583 5.029449 6.209464 7.558840 6.516265 5.193806 5.884525 8.941447 8.982780 2.481569 7.864970 7.744159 9.269866 4.292501 0.000000 6.207576 8.907814 4.143257 2.781255 2.136619 3.239039 2.149301 3.413634 3.934047 3.512066 5.407505 2.852990 4.674755 5.939444 5.812414 5.051780 6.055095 7.001028 6.375983 1.078064 7.228515 3.154577 3.465217 4.504740 3.264260 5.877170 5.990185 2.734965 3.825853 5.631240 6.999394 4.525313 5.197171 6.580346 6.809884 7.893059 6.893374 0.000000 6.451758 11.073815 4.845203 5.459514 3.131988 2.100338 2.154893 5.209055 4.607380 5.508792 5.417165 4.470422 6.633649 5.653985 7.153789 7.691816 6.561349 8.534038 8.993677 3.137570 9.351455 1.079222 3.585277 6.540570 5.479219 5.215393 6.437021 5.176700 4.632158 4.819803 6.348575 7.609421 6.201093 7.428380 7.049006 9.069236 9.830027 4.167330 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753904 0.1412978 0.1255388 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= 602 RedAO= T EigKep= 2.43D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.63D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24235104376 -1817.24235104 1 1.811388789215e+03 -8.569023446009e+03 2.793875270662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9675 249.59 0.0054 0.000 87 90 0.38484 87 91 -0.15380 89 90 0.21383 89 91 0.51707 -1817.05979823 2 Singlet-A 5.4146 228.98 0.0484 0.000 85 90 -0.16185 86 90 -0.14586 88 90 0.56512 89 90 -0.33167 3 Singlet-A 5.4959 225.59 0.0734 0.000 87 90 -0.15622 87 91 -0.29045 88 90 0.31449 88 91 0.10672 89 90 0.46528 89 91 -0.21588 4 Singlet-A 5.5085 225.08 0.0095 0.000 85 91 -0.16703 86 91 -0.13993 88 91 0.64646 89 90 -0.13495 5 Singlet-A 5.8283 212.73 0.0019 0.000 83 90 0.12269 85 90 0.33455 86 90 0.53246 87 90 0.10409 88 90 0.23495 6 Singlet-A 5.8436 212.17 0.0011 0.000 89 92 0.49713 89 93 -0.45287 89 94 -0.10371 7 Singlet-A 5.8925 210.41 0.0093 0.000 83 91 0.11645 85 90 -0.10001 85 91 0.36007 86 91 0.50006 87 91 0.15905 88 91 0.22217 8 Singlet-A 5.9235 209.31 0.0020 0.000 85 90 0.45524 85 91 0.14022 85 92 -0.19452 85 93 -0.13611 86 90 -0.26564 86 92 0.27127 86 93 0.18311 9 Singlet-A 6.0634 204.48 0.3795 0.000 84 90 -0.32088 86 91 -0.14440 87 90 -0.10628 87 91 0.47368 89 90 0.23301 89 91 0.12705 89 93 -0.13815 10 Singlet-A 6.0959 203.39 0.2808 0.000 84 91 0.24901 86 91 -0.12596 87 90 0.46529 87 91 0.17348 89 91 -0.32824 PT61333.400S Tue Sep 7 17:23:19 2021 GINC-COPERNICIO PAULAPLA 07-Sep-2021 0 Electronic spectrum propiconazole_RR CONF211 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.242351 RMSD=4.984e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.6689155973 -1.3653398711 2.3820510382 0 1.5997793763 -5.4700986471 -0.9737894263 0 -0.8239497976 0.5949483824 0.6049226806 0 -0.0391090014 1.0041318072 -1.4931083841 0 1.2287348419 2.6212598434 0.4621893825 0 0.8592592984 3.1199398741 1.6715876261 0 0.697914973 4.7145246831 0.0703906068 0 0.3000649604 0.4319242789 -0.2321222167 0 -1.7513268887 1.5098663393 -0.0133376993 0 -1.4451385351 1.2822327287 -1.4920603687 0 -3.1481695056 1.1691400037 0.4861910287 0 1.5296498125 1.2145348439 0.2861099793 0 0.6271187058 -1.0580201601 -0.3722683217 0 -4.2267712645 2.2106854031 0.1548682344 0 0.8027030344 -1.9200564327 0.7195705858 0 0.7770305163 -1.6007361051 -1.6515177097 0 -4.6059170848 2.3056832544 -1.3275967134 0 1.0982935666 -3.2698743926 0.5405459295 0 1.0735855166 -2.9438451389 -1.8560313815 0 1.118548462 3.5890538138 -0.4769168084 0 1.2287818788 -3.7692747936 -0.7492864598 0 0.5550713093 4.3738534906 1.3836866952 0 -1.488374479 2.5349301015 0.2746814996 0 -2.0048889963 0.4265263484 -1.8879212727 0 -1.6067554365 2.1566729759 -2.1201947608 0 -3.0698259606 1.0679560894 1.5724409944 0 -3.4330744635 0.1838459056 0.0993296119 0 2.3365795255 1.1077675846 -0.4407780384 0 1.8508430308 0.8217476846 1.2471628329 0 -3.9031113433 3.1936898649 0.5166667848 0 -5.1224621336 1.957179064 0.7308970009 0 0.6499769769 -0.9446597255 -2.5022025051 0 -3.7849582643 2.6868901398 -1.9399567658 0 -4.8925979602 1.3262742182 -1.7237115613 0 -5.4525764378 2.9821549492 -1.4703838334 0 1.2230934302 -3.9166592197 1.3977554636 0 1.181116985 -3.3427630372 -2.8560011173 0 1.3432214479 3.4174193727 -1.5172462611 0 0.228890654 5.066987626 2.1438780375 Gaussian 16 7-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF211/ #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 propiconazole_RR CONF211 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 39 35 35 16 16 14 14 14 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 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2146.5646119774 39 39 39 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 -0.0475768894 0.000000 5.383049 0.000000 3.038019 6.719493 0.000000 4.597016 6.698605 2.277090 0.000000 4.460072 8.226165 2.887876 2.836498 0.000000 4.545187 9.018600 3.216605 3.911395 1.359352 0.000000 6.504565 10.277657 4.424105 4.093256 2.194774 2.265516 0.000000 3.193761 6.088777 1.410897 1.425674 2.477435 3.340993 4.311666 0.000000 4.456711 7.802070 1.441995 2.318874 3.215912 3.499496 4.034307 2.327667 0.000000 5.146611 7.425235 2.292504 1.433269 3.572350 4.323897 4.337575 2.314347 1.527151 0.000000 4.958630 8.291806 2.397038 3.689324 4.611564 4.611970 5.247381 3.598581 1.522101 2.612773 0.000000 3.433597 6.802690 2.454579 2.381363 1.449286 2.449396 3.603921 1.546908 3.307824 3.466387 4.682316 0.000000 2.771726 4.557887 2.406825 2.439798 3.820388 4.656886 5.789925 1.531842 3.518505 3.320387 4.466542 2.532298 0.000000 6.458796 9.706544 3.793725 4.659197 5.479559 5.384690 5.525295 4.879139 2.578229 3.363314 1.535569 5.843451 5.875590 0.000000 1.757683 4.013178 2.997398 3.762376 4.568512 5.129434 6.667089 2.586538 4.338732 4.494303 5.020657 3.246845 1.402159 6.532804 0.000000 4.041878 4.013502 3.532095 2.734322 4.743105 5.773610 6.546277 2.524656 4.330366 3.643483 5.258251 3.499512 1.397674 6.544310 2.392631 0.000000 7.420361 9.954830 4.578703 4.751544 6.111144 6.286992 5.990619 5.364671 3.241803 3.326413 2.589707 6.437378 6.293792 1.533127 7.162468 6.658916 0.000000 2.683795 2.717662 4.316946 4.867912 5.893099 6.493544 8.008244 3.864906 5.592231 5.596625 6.143310 4.512287 2.438757 7.651248 1.393353 2.773874 8.192363 0.000000 4.540570 2.727121 4.709564 4.117806 6.030639 7.018513 7.905875 3.825080 5.586698 4.933171 6.342387 4.699882 2.440742 7.662029 2.784824 1.390580 7.752002 2.418778 0.000000 5.737759 9.085522 3.729389 3.009093 1.353029 2.214355 1.320289 3.270674 3.574089 3.595056 4.998844 2.527757 4.674158 5.556212 5.646383 5.332002 5.927917 6.934013 6.677031 0.000000 3.987183 1.755233 5.009395 4.994620 6.504353 7.311529 8.539821 4.333595 6.106718 5.763618 6.713572 5.099110 2.802685 8.144967 2.399728 2.391790 8.442942 1.389279 1.389354 7.364193 0.000000 5.826494 10.176075 4.097352 4.470349 2.091546 1.322012 1.364261 4.267865 3.933646 4.672139 4.978924 3.483644 5.709100 5.390298 6.333694 6.705032 6.185805 7.709251 8.019560 2.096488 8.444762 0.000000 4.930214 8.670401 2.077029 2.751144 2.724939 2.793737 3.093902 2.806777 1.096747 2.166217 2.159870 3.294244 4.219378 2.760128 5.029301 5.093725 3.512680 6.360605 6.412531 2.910691 6.940782 2.964322 0.000000 5.347212 6.971331 2.763558 2.086575 4.560285 5.303577 5.433881 2.838047 2.179904 1.096476 2.737695 4.223782 3.380613 3.506134 4.493110 3.450327 3.257383 5.402830 4.564803 4.663515 5.418290 5.730463 3.064148 0.000000 6.152517 8.352470 3.236979 2.044286 3.863231 4.624578 4.080781 3.189912 2.208644 1.088723 3.185031 4.063861 4.287154 3.470348 5.521728 4.474396 3.105702 6.621499 5.767954 3.489894 6.710925 4.676170 2.427452 1.790494 0.000000 4.533717 8.428206 2.490740 4.311254 4.703513 4.433754 5.454309 3.875197 2.109127 3.475154 1.093762 4.778212 4.687117 2.157282 4.965087 5.684552 3.507387 6.103671 6.709458 5.300781 6.875118 4.909630 2.517376 3.676905 4.118427 0.000000 4.943391 7.645148 2.689268 3.837672 5.273056 5.432934 6.131310 3.756026 2.144598 2.773241 1.096192 5.072065 4.271979 2.177411 4.770002 4.896446 2.813161 5.714556 5.823734 5.713560 6.170917 5.925457 3.056175 2.459222 3.486227 1.756035 0.000000 4.106790 6.640429 3.368296 2.600391 2.081665 3.270077 3.994398 2.155851 4.129814 3.928998 5.562869 1.091284 2.759998 6.681975 3.587047 3.351727 7.100684 4.654041 4.473663 2.764360 5.010782 4.143641 4.144749 4.626733 4.412543 5.769216 5.868071 0.000000 2.732815 6.677050 2.760150 3.333807 2.059477 2.538713 4.227026 2.178339 3.877886 4.310323 5.068519 1.086770 2.766511 6.329269 2.982355 3.927321 7.107827 4.219835 4.941015 3.341660 5.044825 3.783533 3.876995 4.985140 5.007605 4.937551 5.444651 1.779576 0.000000 6.720702 10.371331 4.030196 4.874820 5.163961 4.900965 4.866369 5.084754 2.783225 3.705440 2.160941 5.786632 6.276163 1.096336 6.952428 7.042107 2.164209 8.172655 8.250245 5.134256 8.741959 4.692537 2.514652 4.128255 3.647149 2.515505 3.074779 6.648422 6.266397 0.000000 6.877899 10.161641 4.510959 5.629829 6.391472 6.165866 6.474258 5.714684 3.481167 4.349690 2.139794 6.708200 6.585293 1.094686 7.081007 7.289628 2.150737 8.127492 8.312836 6.562929 8.678797 6.204904 3.707900 4.349755 4.530863 2.390027 2.529351 7.598133 7.083976 1.749763 0.000000 4.902373 4.870089 3.767901 2.300195 4.673153 5.829691 6.216663 2.677814 4.240920 3.220085 5.274899 3.634643 2.133071 6.387402 3.369651 1.081778 6.290378 3.855636 2.143297 4.987575 3.374341 6.587543 4.938742 3.050542 3.854483 5.872842 4.971197 3.362522 4.315092 6.853475 7.224587 0.000000 7.411971 9.821677 4.429470 4.130706 5.559832 5.899114 5.314974 4.968801 3.038569 2.765580 2.931767 5.947122 5.995700 2.193231 7.024506 6.267270 1.092830 8.092100 7.437585 5.196033 8.260590 5.720866 3.194059 2.877603 2.249041 3.933103 3.247729 6.497260 6.737859 2.511136 3.074875 5.759594 0.000000 7.418390 9.428893 4.744605 4.869631 6.627659 6.915863 6.778855 5.476171 3.581434 3.455514 2.819821 6.730315 6.162672 2.180498 6.996052 6.381010 1.094685 7.883034 7.338036 6.542824 8.024052 6.972859 4.128336 3.029088 3.412261 3.775427 2.599775 7.345384 7.386111 3.079873 2.544795 6.040143 1.767740 0.000000 8.438876 11.019207 5.606232 5.763568 6.964553 7.051967 6.572947 6.413256 4.241446 4.353133 3.524982 7.413584 7.381840 2.176972 8.243549 7.735871 1.093085 9.276077 8.823661 6.673454 9.525877 6.795173 4.354327 4.311859 3.986730 4.312823 3.791164 8.077399 8.086554 2.528628 2.450549 7.329780 1.757450 1.766265 0.000000 2.790194 2.859946 5.017327 5.845035 6.604521 7.051318 8.748431 4.734835 6.347089 6.519124 6.767883 5.259172 3.414672 8.293983 2.150136 3.854937 8.951115 1.081071 3.399389 7.736993 2.152102 8.317395 7.087761 6.330782 7.567654 6.580734 6.338766 5.464881 4.782180 8.809731 8.672529 4.936691 8.934639 8.639073 10.019203 0.000000 5.622254 2.871159 5.612830 4.716134 6.825117 7.897416 8.585869 4.680733 6.342553 5.490732 7.090151 5.546467 3.419926 8.315731 3.866782 2.156090 8.229868 3.398338 1.081960 7.328986 2.149984 8.826837 7.174583 5.029449 6.209464 7.558840 6.516265 5.193806 5.884525 8.941447 8.982780 2.481569 7.864970 7.744159 9.269866 4.292501 0.000000 6.207576 8.907814 4.143257 2.781255 2.136619 3.239039 2.149301 3.413634 3.934047 3.512066 5.407505 2.852990 4.674755 5.939444 5.812414 5.051780 6.055095 7.001028 6.375983 1.078064 7.228515 3.154577 3.465217 4.504740 3.264260 5.877170 5.990185 2.734965 3.825853 5.631240 6.999394 4.525313 5.197171 6.580346 6.809884 7.893059 6.893374 0.000000 6.451758 11.073815 4.845203 5.459514 3.131988 2.100338 2.154893 5.209055 4.607380 5.508792 5.417165 4.470422 6.633649 5.653985 7.153789 7.691816 6.561349 8.534038 8.993677 3.137570 9.351455 1.079222 3.585277 6.540570 5.479219 5.215393 6.437021 5.176700 4.632158 4.819803 6.348575 7.609421 6.201093 7.428380 7.049006 9.069236 9.830027 4.167330 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753904 0.1412978 0.1255388 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= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.90D-07 NBFU= 1024 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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24677505762 -1817.31419464320 -0.067419585583 -1817.31394737466 0.000247268537 -1817.31473170996 -0.000784335294 -1817.31475858369 -0.000026873736 -1817.31476579502 -0.000007211327 -1817.31476690794 -0.000001112925 -1817.31476698535 -0.000000077405 -1817.31476699697 -0.000000011627 -1817.31476699810 -0.000000001129 -1817.31476699820 -0.000000000095 -1817.31476699856 -0.000000000362 -1817.31476700 12 1.811065336252e+03 -8.569172765688e+03 2.794275627350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT51605.600S Tue Sep 7 18:17:08 2021 GINC-COPERNICIO PAULAPLA 07-Sep-2021 0 Single Point propiconazole_RR CONF211 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.314767 RMSD=7.832e-09 Dipole=-0.5626981,-0.3968961,-0.9356323 Quadrupole=8.1292306,-11.7276099,3.5983793,-3.2076803,-0.9674319,-0.3590192 PG=C01 [X(C15H17Cl2N3O2)] 0 0.6689155973 -1.3653398711 2.3820510382 0 1.5997793763 -5.4700986471 -0.9737894263 0 -0.8239497976 0.5949483824 0.6049226806 0 -0.0391090014 1.0041318072 -1.4931083841 0 1.2287348419 2.6212598434 0.4621893825 0 0.8592592984 3.1199398741 1.6715876261 0 0.697914973 4.7145246831 0.0703906068 0 0.3000649604 0.4319242789 -0.2321222167 0 -1.7513268887 1.5098663393 -0.0133376993 0 -1.4451385351 1.2822327287 -1.4920603687 0 -3.1481695056 1.1691400037 0.4861910287 0 1.5296498125 1.2145348439 0.2861099793 0 0.6271187058 -1.0580201601 -0.3722683217 0 -4.2267712645 2.2106854031 0.1548682344 0 0.8027030344 -1.9200564327 0.7195705858 0 0.7770305163 -1.6007361051 -1.6515177097 0 -4.6059170848 2.3056832544 -1.3275967134 0 1.0982935666 -3.2698743926 0.5405459295 0 1.0735855166 -2.9438451389 -1.8560313815 0 1.118548462 3.5890538138 -0.4769168084 0 1.2287818788 -3.7692747936 -0.7492864598 0 0.5550713093 4.3738534906 1.3836866952 0 -1.488374479 2.5349301015 0.2746814996 0 -2.0048889963 0.4265263484 -1.8879212727 0 -1.6067554365 2.1566729759 -2.1201947608 0 -3.0698259606 1.0679560894 1.5724409944 0 -3.4330744635 0.1838459056 0.0993296119 0 2.3365795255 1.1077675846 -0.4407780384 0 1.8508430308 0.8217476846 1.2471628329 0 -3.9031113433 3.1936898649 0.5166667848 0 -5.1224621336 1.957179064 0.7308970009 0 0.6499769769 -0.9446597255 -2.5022025051 0 -3.7849582643 2.6868901398 -1.9399567658 0 -4.8925979602 1.3262742182 -1.7237115613 0 -5.4525764378 2.9821549492 -1.4703838334 0 1.2230934302 -3.9166592197 1.3977554636 0 1.181116985 -3.3427630372 -2.8560011173 0 1.3432214479 3.4174193727 -1.5172462611 0 0.228890654 5.066987626 2.1438780375