Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF9 gas EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508834/Gau-86542.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508834/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/gas/CONF9/opt-b3l #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 diniconazole_E CONF9 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 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 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 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 (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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7234 1.7235 1.4016 0.967 1.3395 1.417 1.3439 1.3106 1.3072 1.3472 1.5551 1.5327 1.5306 1.5279 1.5163 1.0948 1.0917 1.0889 1.0924 1.0918 1.0896 1.0901 1.0925 1.0915 1.0912 1.3334 1.4711 1.0863 1.395 1.3916 1.0788 1.3845 1.3843 1.0806 1.0784 1.3851 1.0806 1.3848 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.8414 121.5554 109.1554 129.2889 103.0483 102.9179 106.8199 114.2617 109.9291 108.2462 108.4584 108.9554 112.7834 110.0145 105.703 116.2706 105.7537 105.3884 110.3703 111.6917 111.4682 107.9661 107.4554 107.7131 109.1066 112.3691 113.2981 106.8808 106.5085 108.3225 112.5458 111.3606 110.3191 108.1546 107.1907 107.0249 116.566 116.7847 126.4505 126.2573 118.0785 115.5851 120.1796 122.4102 117.3472 110.2736 122.8503 126.8629 119.4438 118.6288 121.9255 121.9048 118.8676 119.22 114.6044 121.8047 123.5903 118.9054 120.356 120.7383 119.0307 120.5041 120.4633 119.2772 119.8521 120.87 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 82.3456 -49.2539 -162.5682 179.9668 0.1517 -43.5536 131.6582 136.2207 -48.5675 -0.1914 178.5715 -179.9878 -1.2249 -0.0684 179.6622 0.1388 -178.5623 -0.0427 -179.7678 59.2699 -172.3191 -55.7858 -60.402 68.0091 -175.4577 176.7499 -54.839 61.6943 176.8019 -63.0787 57.471 -59.7174 60.4021 -179.0483 58.3573 178.4768 -60.9736 170.987 52.6355 -70.5497 52.1191 -66.2324 170.5824 -65.6379 176.0106 52.8254 60.6259 -61.0166 -179.7063 177.082 55.4395 -63.2501 -65.2951 173.0625 54.3728 64.8424 -109.8421 -64.9051 120.4105 178.3587 3.6742 178.1421 -5.2472 -7.1837 169.427 116.0548 -66.91 -60.6298 116.4054 -1.9145 178.5939 -179.0967 1.4118 -178.528 0.4642 -1.4134 177.5788 179.9578 -0.254 -0.5467 179.2415 0.5518 -179.9477 -178.437 1.0635 179.9307 -0.376 0.1434 179.8367 -179.9339 0.3747 0.5654 -179.1261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1963.2154055851 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 580 RedAO= T EigKep= 1.17D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 8.28D-07 NBFU= 577 Berny optimization. local minimum Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00288 0.00316 0.00350 0.00372 0.00436 0.00735 0.01520 0.01785 0.01888 0.02063 0.02200 0.02240 0.02267 0.02271 0.02290 0.02290 0.02294 0.02297 0.02434 0.02573 0.02608 0.02651 0.03100 0.03818 0.04604 0.04876 0.05231 0.05285 0.05395 0.05505 0.05581 0.05628 0.05689 0.05876 0.06718 0.07480 0.09021 0.14710 0.15217 0.15583 0.15872 0.15952 0.15989 0.15997 0.15999 0.16000 0.16001 0.16003 0.16010 0.16012 0.16026 0.16050 0.16119 0.16255 0.16736 0.18399 0.19877 0.22345 0.23274 0.23542 0.24199 0.24520 0.24900 0.25003 0.26196 0.26569 0.28471 0.29017 0.29309 0.29482 0.30428 0.30691 0.33060 0.33932 0.34404 0.34526 0.34534 0.34614 0.34635 0.34685 0.34839 0.34939 0.34976 0.35128 0.35337 0.35704 0.35911 0.35919 0.36003 0.36148 0.37269 0.41192 0.42499 0.43468 0.44218 0.45183 0.47251 0.47878 0.48142 0.48264 0.49209 0.51714 0.53442 0.54520 0.56949 0.60390 0.63282 0.68220 -2.11312394e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.31951 3.31368 2.69673 1.83436 2.57656 2.70490 2.56083 2.49834 2.49345 2.57039 2.96296 2.91265 2.90974 2.90594 2.87422 2.06286 2.06703 2.06156 2.06902 2.06686 2.06145 2.06243 2.06750 2.06615 2.06618 2.53401 2.78025 2.05232 2.65641 2.64885 2.03804 2.62727 2.62559 2.04117 2.03909 2.62779 2.04286 2.62821 2.04460 1.88937 2.12309 1.90167 2.25832 1.79498 1.79810 1.85848 1.97366 1.92761 1.89485 1.90352 1.90403 1.95067 1.91267 1.83150 2.03934 1.86020 1.85428 1.92523 1.93234 1.94055 1.89636 1.88298 1.88485 1.90660 1.94501 1.96481 1.88005 1.87224 1.89186 1.95669 1.94509 1.91903 1.89286 1.87848 1.86833 2.02220 2.03032 2.22643 2.22913 2.04076 2.01151 2.10291 2.14066 2.03892 1.92725 2.13893 2.21680 2.09649 2.05381 2.13277 2.13300 2.06921 2.08063 2.00277 2.12416 2.15625 2.07303 2.10168 2.10846 2.07518 2.10848 2.09947 2.07940 2.09057 2.11319 1.49244 -0.79678 -2.78149 3.13012 0.00255 -0.81301 2.23738 2.31142 -0.92137 -0.00240 3.11917 -3.12855 -0.00697 -0.00197 3.13650 0.00112 -3.11934 0.00059 -3.13781 1.05525 -3.00527 -0.93633 -1.02427 1.19840 -3.01585 3.11966 -0.94086 1.12808 3.12503 -1.05850 1.03680 -1.02794 1.07172 -3.11617 1.04484 -3.13869 -1.04340 2.98313 0.90780 -1.22213 0.92473 -1.15059 3.00266 -1.14772 3.06014 0.93021 1.02269 -1.10276 3.11161 3.05935 0.93390 -1.13491 -1.15681 3.00093 0.93212 1.13435 -1.90407 -1.10676 2.13800 3.10429 0.06587 3.11219 -0.09729 -0.13299 2.94073 2.28145 -0.90137 -0.79323 2.30713 -0.03122 3.12705 -3.13391 0.02435 -3.12520 -0.01193 -0.02342 3.08985 -3.13535 0.00077 -0.01004 3.12608 0.00823 3.13801 -3.10486 0.02492 -3.14158 -0.00642 0.00551 3.14068 -3.14074 0.00732 0.01260 -3.12252 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00004 -0.00004 0.00004 -0.00001 0.00004 0.00005 0.00009 0.00011 0.00001 -0.00001 -0.00005 -0.00006 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 0.00005 0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00005 -0.00001 -0.00003 0.00000 -0.00027 -0.00027 -0.00030 -0.00031 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 3.31950 3.31368 2.69674 1.83436 2.57657 2.70489 2.56084 2.49834 2.49345 2.57040 2.96294 2.91264 2.90973 2.90594 2.87423 2.06285 2.06704 2.06156 2.06902 2.06687 2.06145 2.06244 2.06751 2.06615 2.06618 2.53400 2.78026 2.05233 2.65641 2.64885 2.03804 2.62727 2.62559 2.04118 2.03909 2.62779 2.04286 2.62821 2.04460 1.88937 2.12309 1.90167 2.25833 1.79499 1.79811 1.85849 1.97367 1.92760 1.89485 1.90352 1.90403 1.95068 1.91267 1.83149 2.03934 1.86020 1.85427 1.92523 1.93235 1.94055 1.89635 1.88298 1.88485 1.90661 1.94502 1.96481 1.88005 1.87224 1.89186 1.95669 1.94510 1.91903 1.89285 1.87848 1.86833 2.02221 2.03033 2.22641 2.22910 2.04077 2.01152 2.10292 2.14064 2.03893 1.92725 2.13895 2.21679 2.09648 2.05383 2.13276 2.13300 2.06922 2.08063 2.00276 2.12417 2.15625 2.07304 2.10168 2.10846 2.07518 2.10848 2.09947 2.07940 2.09057 2.11319 1.49241 -0.79682 -2.78152 3.13016 0.00254 -0.81297 2.23743 2.31152 -0.92127 -0.00239 3.11917 -3.12859 -0.00703 -0.00196 3.13650 0.00112 -3.11933 0.00058 -3.13781 1.05519 -3.00531 -0.93638 -1.02433 1.19835 -3.01590 3.11960 -0.94090 1.12803 3.12500 -1.05852 1.03677 -1.02795 1.07171 -3.11619 1.04482 -3.13871 -1.04342 2.98314 0.90782 -1.22212 0.92473 -1.15059 3.00266 -1.14771 3.06015 0.93022 1.02273 -1.10271 3.11165 3.05939 0.93395 -1.13487 -1.15677 3.00098 0.93215 1.13435 -1.90410 -1.10678 2.13796 3.10428 0.06583 3.11213 -0.09730 -0.13302 2.94073 2.28118 -0.90164 -0.79354 2.30682 -0.03122 3.12705 -3.13391 0.02436 -3.12520 -0.01192 -0.02342 3.08986 -3.13535 0.00077 -0.01004 3.12607 0.00823 3.13802 -3.10487 0.02492 -3.14159 -0.00641 0.00550 3.14068 -3.14073 0.00732 0.01260 -3.12253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001009 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.068857e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7566 1.7535 1.427 0.9707 1.3635 1.4314 1.3551 1.3221 1.3195 1.3602 1.5679 1.5413 1.5398 1.5378 1.521 1.0916 1.0938 1.0909 1.0949 1.0937 1.0909 1.0914 1.0941 1.0934 1.0934 1.3409 1.4712 1.086 1.4057 1.4017 1.0785 1.3903 1.3894 1.0801 1.079 1.3906 1.081 1.3908 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.2529 121.6443 108.9576 129.3922 102.845 103.0238 106.483 113.0824 110.4441 108.567 109.0637 109.093 111.7653 109.5879 104.937 116.8455 106.5817 106.2422 110.3074 110.7147 111.1853 108.6533 107.8866 107.9942 109.2404 111.4409 112.5755 107.7191 107.2715 108.3959 112.1103 111.4457 109.9524 108.4528 107.6291 107.0471 115.8633 116.3288 127.5652 127.7195 116.9268 115.2508 120.4877 122.651 116.8218 110.4233 122.5518 127.0135 120.1199 117.6749 122.1987 122.2121 118.5572 119.2112 114.7501 121.7057 123.544 118.7758 120.4176 120.8058 118.899 120.8071 120.2905 119.1411 119.7809 121.077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 85.5105 -45.6521 -159.3674 179.3427 0.1461 -46.582 128.1923 132.4348 -52.7909 -0.1375 178.7155 -179.2524 -0.3995 -0.113 179.708 0.0639 -178.7252 0.0339 -179.7834 60.4612 -172.1893 -53.6478 -58.6862 68.6633 -172.7953 178.7433 -53.9072 64.6343 179.051 -60.6473 59.4041 -58.8966 61.405 -178.5435 59.8646 -179.8337 -59.7822 170.9205 52.0133 -70.023 52.9831 -65.9242 172.0396 -65.7597 175.3331 53.2968 58.5957 -63.1836 178.2823 175.2877 53.5084 -65.0257 -66.2801 171.9406 53.4065 64.9936 -109.0955 -63.4124 122.4985 177.8629 3.7739 178.3151 -5.5741 -7.6195 168.4913 130.7173 -51.645 -45.4489 132.1888 -1.7886 179.1665 -179.5599 1.3952 -179.0606 -0.6837 -1.3417 177.0352 -179.6422 0.044 -0.5751 179.1111 0.4714 179.7946 -177.8953 1.428 -179.9993 -0.3676 0.3158 179.9474 -179.9512 0.4194 0.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484897580 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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4.226161 4.133266 4.527128 4.829085 3.709017 6.736916 6.229848 5.939344 6.176226 5.502297 4.758144 3.972809 4.781798 5.637148 0.000000 5.452488 8.453931 0.970701 2.538330 2.012741 4.207596 2.847389 1.961242 3.512696 2.904267 4.188233 2.465455 3.595614 4.512609 3.825731 5.325047 5.121964 3.271078 6.449056 6.279655 6.850227 2.798598 4.409675 3.128992 4.048729 3.910287 2.363936 3.209618 4.342747 4.700489 4.948040 4.185287 0.000000 5.518361 8.673198 4.978767 2.138286 3.238787 2.148834 4.378047 4.105102 5.915359 4.272077 4.126229 2.850643 3.041652 4.316774 1.078485 5.343144 4.910052 3.155377 6.595427 6.243710 6.966131 4.774373 6.424317 6.389275 6.338534 5.029004 4.803924 3.377143 3.149464 4.760088 4.745461 2.714148 4.648246 0.000000 4.883333 4.861676 4.381750 4.290918 5.425553 6.147409 3.444016 3.076086 4.142548 4.781893 2.734220 3.042504 2.727318 2.139869 4.871537 3.371260 1.080143 6.359835 3.859824 2.135879 3.371479 2.493605 4.783572 4.932214 3.690213 5.368691 5.478460 4.866953 2.682641 2.029399 3.649405 3.604049 4.969885 4.545405 0.000000 7.166620 11.306261 4.716513 3.139520 2.100396 2.153249 5.325949 5.014557 6.465784 4.356472 6.169162 4.463140 5.374827 6.801528 3.138987 7.586891 7.652043 1.079040 8.948406 9.003452 9.569215 6.053697 6.980265 6.267915 7.277883 5.115458 3.916980 3.745359 5.774098 7.061952 6.636169 5.221178 3.785030 4.168124 7.383990 0.000000 2.823171 2.862352 6.666921 6.907473 7.735086 8.725238 7.485363 6.208632 7.974569 8.718860 7.442110 5.758793 4.647587 3.423411 7.608003 2.150215 3.861192 8.733859 1.081034 3.402921 2.154537 5.472271 8.926766 8.255646 7.350763 9.600243 8.961315 8.762486 7.274350 6.845547 8.474271 4.851402 7.189055 7.428449 4.940829 9.619820 0.000000 5.615826 2.868350 6.170250 6.621726 7.690207 8.543966 5.548261 5.117715 5.732864 7.023544 4.886892 5.270257 4.673662 3.422605 7.252931 3.859767 2.154269 8.712695 3.400229 1.081957 2.150091 4.190493 6.313283 6.458932 4.891860 7.511337 7.649898 7.260177 5.041662 3.889075 5.603733 5.442890 6.931829 6.871745 2.470816 9.720565 4.295013 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181210 0.1503222 0.1233122 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1948.1878343389 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484141563 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1938.4198555091 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476424461 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1940.1945257353 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472371960 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1945.4394651346 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480618288 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1947.0640819030 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483001972 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1946.8525792746 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483884127 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1946.0863412100 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484140260 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1944.8074146383 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0484281745 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.7931252641 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483579736 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.5102058178 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483316527 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.0390767451 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483024204 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.1185481806 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483128657 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.4225759736 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483248953 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.4004807582 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483208869 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.3442702627 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483180755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.3138564997 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483174652 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= 580 RedAO= T EigKep= 1.18D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.13D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.39450480392 -1741.60101862170 -0.206513817780 -1741.93764401193 -0.336625390230 -1741.96644136753 -0.028797355600 -1741.98989483281 -0.023453465281 -1741.99112779109 -0.001232958278 -1741.99121264010 -0.000084849017 -1741.99122579741 -0.000013157306 -1741.99122636254 -0.000000565127 -1741.99122652688 -0.000000164345 -1741.99122653576 -0.000000008880 -1741.99122653781 -0.000000002047 -1741.99122653799 -0.000000000183 -1741.99122653815 -0.000000000160 -1741.99122653811 0.000000000041 -1741.99122653804 0.000000000070 -1741.99122654 16 1.736924169201e+03 -8.024250550554e+03 2.582168238987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.40719431e-01 5.60591939e-01 -8.55880228e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 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 -0.004566780 -0.006833025 0.012774037 0.014153086 0.003547771 -0.000267807 -0.002592621 0.006706004 0.011887397 0.010530069 0.002097005 -0.004063551 -0.003367012 0.012760699 0.014272323 -0.010901223 -0.009805787 -0.005165406 -0.000790221 0.001823933 -0.001910879 0.007640950 -0.003342861 -0.008627424 0.001108591 0.005222484 0.000767932 -0.005434696 -0.000303265 -0.000388631 0.002596304 -0.001670333 -0.004801895 0.004119718 0.000913067 -0.000602088 0.001369867 -0.002690804 -0.001092851 -0.003204347 -0.001058999 -0.001146668 0.008967888 -0.007698826 -0.012584878 0.002984394 0.002441187 -0.004350104 -0.002473903 0.001960916 -0.005252358 -0.015643458 -0.000692956 0.007405914 0.003316845 -0.001073666 0.004146194 0.000420198 0.002241738 -0.004999016 -0.006034163 -0.001520423 0.000348332 -0.001074017 0.000096321 0.000840940 -0.000694512 0.000568606 -0.001512144 -0.000679305 -0.000752107 0.001828192 0.001704379 -0.000200846 0.000310046 -0.000201266 0.001183807 -0.001270285 0.000452458 -0.000384099 0.001898722 0.000596348 -0.002061618 0.000627926 -0.000460996 -0.001326485 0.000454807 0.001195001 0.000256625 0.000333136 -0.000917283 0.001102089 -0.000913311 -0.000352229 -0.000360202 0.000553690 -0.002205631 -0.002017692 0.000282080 0.000246498 0.000396116 0.000211826 -0.000490748 -0.000014167 -0.000127894 -0.000552859 0.000102531 0.000300385 0.000347904 -0.000061491 0.000452453 0.000886773 0.000448754 -0.000619141 0.015643458 0.004667330 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1741.99481584418 -1741.99482014532 -0.000004301131 -1741.99482014986 -0.000000004549 -1741.99482019350 -0.000000043637 -1741.99482019427 -0.000000000766 -1741.99482019504 -0.000000000776 -1741.99482019507 -0.000000000023 -1741.99482019515 -0.000000000079 -1741.99482019501 0.000000000140 -1741.99482019494 0.000000000069 -1741.99482019 10 1.736323227857e+03 -7.979865350556e+03 2.560281763469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT199366.100S Mon Jul 5 19:46:30 2021 2.20306164e-01 5.73575321e-01 -8.61082338e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1741.9948202 3.142E-9 3.217E-6 -2.6063451,-0.5244461,3.1307912,-3.4262689,-1.0991624,-4.2925843 C01 [X(C15H17Cl2N3O1)] 0.3132819 0.0307544 -1.0098984 0.000001886 0.000002033 -0.000003175 -0.000002661 -0.000001209 -0.000000066 -0.000000782 0.000001804 0.000007454 0.000006367 -0.000001484 -0.000010841 -0.000004782 0.000001752 0.000006912 -0.000002876 -0.000007294 -0.000003895 0.000001935 -0.000002079 0.000006945 0.000000843 0.000000129 -0.000011068 -0.000001499 -0.000004192 -0.000000951 0.000004732 0.000002224 0.000001091 -0.000000486 0.000001745 0.000001723 -0.000005009 0.000000974 0.000003374 0.000004450 0.000002304 -0.000000067 -0.000000506 -0.000004493 0.000002410 0.000007763 0.000000316 -0.000001499 -0.000003309 -0.000005386 0.000005336 0.000000703 0.000002160 -0.000004344 -0.000002999 0.000008404 0.000006921 -0.000001516 0.000002533 -0.000004047 -0.000004269 -0.000001323 -0.000000573 0.000007843 -0.000001079 0.000001445 -0.000002772 0.000000433 0.000001606 -0.000000274 0.000001370 -0.000000042 0.000000521 0.000001631 0.000001554 0.000001186 0.000000883 0.000001322 -0.000000986 0.000001838 -0.000000418 -0.000001269 0.000000304 0.000000575 -0.000000922 -0.000001221 -0.000000080 0.000000667 -0.000000988 -0.000000576 0.000002948 -0.000001858 -0.000000628 -0.000000508 0.000000930 -0.000000460 -0.000001863 -0.000000486 -0.000001698 -0.000000074 0.000000010 -0.000000162 -0.000002325 -0.000000126 -0.000001225 0.000000003 0.000000770 -0.000001530 -0.000000473 -0.000000358 -0.000000408 0.000000596 -0.000001427 -0.000000047 -0.000000283 0.000000458 -0.000000866 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF9 gas EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization diniconazole_E CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 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 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 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 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/diniconazole_E/gas/CONF9/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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7566 1.7535 1.427 0.9707 1.3635 1.4314 1.3551 1.3221 1.3195 1.3602 1.5679 1.5413 1.5398 1.5378 1.521 1.0916 1.0938 1.0909 1.0949 1.0937 1.0909 1.0914 1.0941 1.0934 1.0934 1.3409 1.4712 1.086 1.4057 1.4017 1.0785 1.3903 1.3894 1.0801 1.079 1.3906 1.081 1.3908 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.2529 121.6443 108.9576 129.3922 102.845 103.0238 106.483 113.0824 110.4441 108.567 109.0637 109.093 111.7653 109.5879 104.937 116.8455 106.5817 106.2422 110.3074 110.7147 111.1853 108.6533 107.8866 107.9942 109.2404 111.4409 112.5755 107.7191 107.2715 108.3959 112.1103 111.4457 109.9524 108.4528 107.6291 107.0471 115.8633 116.3288 127.5652 127.7195 116.9268 115.2508 120.4877 122.651 116.8218 110.4233 122.5518 127.0135 120.1199 117.6749 122.1987 122.2121 118.5572 119.2112 114.7501 121.7057 123.544 118.7758 120.4176 120.8058 118.899 120.8071 120.2905 119.1411 119.7809 121.077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 85.5105 -45.6521 -159.3674 179.3427 0.1461 -46.582 128.1923 132.4348 -52.7909 -0.1375 178.7155 -179.2524 -0.3995 -0.113 179.708 0.0639 -178.7252 0.0339 -179.7834 60.4612 -172.1893 -53.6478 -58.6862 68.6633 -172.7953 178.7433 -53.9072 64.6343 179.051 -60.6473 59.4041 -58.8966 61.405 -178.5435 59.8646 -179.8337 -59.7822 170.9205 52.0133 -70.023 52.9831 -65.9242 172.0396 -65.7597 175.3331 53.2968 58.5957 -63.1836 178.2823 175.2877 53.5084 -65.0257 -66.2801 171.9406 53.4065 64.9936 -109.0955 -63.4124 122.4985 177.8629 3.7739 178.3151 -5.5741 -7.6195 168.4913 130.7173 -51.645 -45.4489 132.1888 -1.7886 179.1665 -179.5599 1.3952 -179.0606 -0.6837 -1.3417 177.0352 -179.6422 0.044 -0.5751 179.1111 0.4714 179.7946 -177.8953 1.428 -179.9993 -0.3676 0.3158 179.9474 -179.9512 0.4194 0.7219 -178.9074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00239 0.00305 0.00398 0.00433 0.00536 0.00718 0.00813 0.01081 0.01518 0.01706 0.01764 0.01857 0.02154 0.02202 0.02393 0.02432 0.02608 0.02718 0.02939 0.03071 0.03357 0.03619 0.03697 0.04461 0.04502 0.04562 0.04617 0.04676 0.04733 0.04746 0.04936 0.05261 0.05793 0.06414 0.07161 0.07612 0.08120 0.10748 0.11317 0.11566 0.11696 0.11852 0.11911 0.12287 0.12513 0.12839 0.13110 0.14055 0.14168 0.14496 0.14831 0.15536 0.15712 0.16070 0.16123 0.17326 0.17864 0.18089 0.18528 0.18669 0.19015 0.19615 0.20378 0.22350 0.22843 0.23139 0.25263 0.25509 0.25813 0.25976 0.27065 0.27255 0.29016 0.30508 0.32065 0.32295 0.32770 0.32979 0.33045 0.33109 0.33209 0.33238 0.33467 0.33887 0.34026 0.34338 0.34476 0.35292 0.35855 0.36200 0.36498 0.36886 0.37181 0.37517 0.38388 0.40934 0.41536 0.43585 0.45035 0.45705 0.46154 0.47159 0.48770 0.50459 0.50496 0.53512 0.60395 0.64475 Angle between quadratic step and forces= 74.61 degrees. 1 2 0.00025848 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.31951 3.31368 2.69673 1.83436 2.57656 2.70490 2.56083 2.49834 2.49345 2.57039 2.96296 2.91265 2.90974 2.90594 2.87422 2.06286 2.06703 2.06156 2.06902 2.06686 2.06145 2.06243 2.06750 2.06615 2.06618 2.53401 2.78025 2.05232 2.65641 2.64885 2.03804 2.62727 2.62559 2.04117 2.03909 2.62779 2.04286 2.62821 2.04460 1.88937 2.12309 1.90167 2.25832 1.79498 1.79810 1.85848 1.97366 1.92761 1.89485 1.90352 1.90403 1.95067 1.91267 1.83150 2.03934 1.86020 1.85428 1.92523 1.93234 1.94055 1.89636 1.88298 1.88485 1.90660 1.94501 1.96481 1.88005 1.87224 1.89186 1.95669 1.94509 1.91903 1.89286 1.87848 1.86833 2.02220 2.03032 2.22643 2.22913 2.04076 2.01151 2.10291 2.14066 2.03892 1.92725 2.13893 2.21680 2.09649 2.05381 2.13277 2.13300 2.06921 2.08063 2.00277 2.12416 2.15625 2.07303 2.10168 2.10846 2.07518 2.10848 2.09947 2.07940 2.09057 2.11319 1.49244 -0.79678 -2.78149 3.13012 0.00255 -0.81301 2.23738 2.31142 -0.92137 -0.00240 3.11917 -3.12855 -0.00697 -0.00197 3.13650 0.00112 -3.11934 0.00059 -3.13781 1.05525 -3.00527 -0.93633 -1.02427 1.19840 -3.01585 3.11966 -0.94086 1.12808 3.12503 -1.05850 1.03680 -1.02794 1.07172 -3.11617 1.04484 -3.13869 -1.04340 2.98313 0.90780 -1.22213 0.92473 -1.15059 3.00266 -1.14772 3.06014 0.93021 1.02269 -1.10276 3.11161 3.05935 0.93390 -1.13491 -1.15681 3.00093 0.93212 1.13435 -1.90407 -1.10676 2.13800 3.10429 0.06587 3.11219 -0.09729 -0.13299 2.94073 2.28145 -0.90137 -0.79323 2.30713 -0.03122 3.12705 -3.13391 0.02435 -3.12520 -0.01193 -0.02342 3.08985 -3.13535 0.00077 -0.01004 3.12608 0.00823 3.13801 -3.10486 0.02492 -3.14158 -0.00642 0.00551 3.14068 -3.14074 0.00732 0.01260 -3.12252 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00006 -0.00004 0.00008 -0.00002 0.00005 0.00006 0.00017 0.00019 0.00001 -0.00002 -0.00010 -0.00013 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00004 0.00006 0.00004 0.00005 0.00007 0.00005 0.00004 0.00005 0.00003 -0.00000 -0.00003 -0.00002 -0.00005 -0.00003 -0.00005 -0.00007 -0.00002 -0.00005 -0.00000 -0.00030 -0.00031 -0.00035 -0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00003 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00006 -0.00004 0.00008 -0.00002 0.00005 0.00006 0.00017 0.00019 0.00001 -0.00002 -0.00010 -0.00013 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00000 -0.00007 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00004 0.00006 0.00004 0.00005 0.00007 0.00005 0.00004 0.00005 0.00003 -0.00000 -0.00003 -0.00002 -0.00005 -0.00003 -0.00005 -0.00007 -0.00002 -0.00005 -0.00000 -0.00030 -0.00031 -0.00035 -0.00035 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 3.31948 3.31366 2.69676 1.83436 2.57659 2.70488 2.56083 2.49833 2.49346 2.57041 2.96292 2.91264 2.90973 2.90594 2.87423 2.06285 2.06704 2.06156 2.06902 2.06687 2.06145 2.06244 2.06751 2.06615 2.06618 2.53401 2.78026 2.05233 2.65640 2.64886 2.03804 2.62727 2.62559 2.04117 2.03909 2.62779 2.04286 2.62822 2.04461 1.88936 2.12308 1.90167 2.25834 1.79498 1.79810 1.85850 1.97368 1.92760 1.89485 1.90351 1.90403 1.95069 1.91266 1.83148 2.03935 1.86020 1.85427 1.92523 1.93235 1.94056 1.89635 1.88298 1.88484 1.90661 1.94502 1.96481 1.88005 1.87224 1.89185 1.95669 1.94510 1.91903 1.89284 1.87848 1.86834 2.02222 2.03033 2.22640 2.22911 2.04076 2.01152 2.10292 2.14063 2.03894 1.92725 2.13895 2.21678 2.09648 2.05383 2.13275 2.13300 2.06922 2.08063 2.00277 2.12418 2.15624 2.07304 2.10168 2.10845 2.07518 2.10848 2.09947 2.07941 2.09058 2.11318 1.49240 -0.79684 -2.78152 3.13020 0.00253 -0.81296 2.23744 2.31159 -0.92119 -0.00239 3.11916 -3.12864 -0.00710 -0.00195 3.13651 0.00111 -3.11931 0.00058 -3.13781 1.05518 -3.00533 -0.93639 -1.02435 1.19833 -3.01592 3.11958 -0.94093 1.12801 3.12498 -1.05854 1.03674 -1.02796 1.07170 -3.11620 1.04480 -3.13873 -1.04344 2.98315 0.90782 -1.22211 0.92472 -1.15060 3.00266 -1.14771 3.06015 0.93022 1.02273 -1.10270 3.11165 3.05940 0.93396 -1.13486 -1.15677 3.00098 0.93215 1.13435 -1.90410 -1.10678 2.13796 3.10427 0.06582 3.11212 -0.09731 -0.13303 2.94073 2.28114 -0.90168 -0.79358 2.30678 -0.03122 3.12704 -3.13391 0.02436 -3.12519 -0.01192 -0.02342 3.08986 -3.13535 0.00077 -0.01004 3.12608 0.00823 3.13802 -3.10487 0.02492 -3.14159 -0.00641 0.00550 3.14067 -3.14073 0.00732 0.01260 -3.12253 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001190 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.935573e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7566 1.7535 1.427 0.9707 1.3635 1.4314 1.3551 1.3221 1.3195 1.3602 1.5679 1.5413 1.5398 1.5378 1.521 1.0916 1.0938 1.0909 1.0949 1.0937 1.0909 1.0914 1.0941 1.0934 1.0934 1.3409 1.4712 1.086 1.4057 1.4017 1.0785 1.3903 1.3894 1.0801 1.079 1.3906 1.081 1.3908 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.2529 121.6443 108.9576 129.3922 102.845 103.0238 106.483 113.0824 110.4441 108.567 109.0637 109.093 111.7653 109.5879 104.937 116.8455 106.5817 106.2422 110.3074 110.7147 111.1853 108.6533 107.8866 107.9942 109.2404 111.4409 112.5755 107.7191 107.2715 108.3959 112.1103 111.4457 109.9524 108.4528 107.6291 107.0471 115.8633 116.3288 127.5652 127.7195 116.9268 115.2508 120.4877 122.651 116.8218 110.4233 122.5518 127.0135 120.1199 117.6749 122.1987 122.2121 118.5572 119.2112 114.7501 121.7057 123.544 118.7758 120.4176 120.8058 118.899 120.8071 120.2905 119.1411 119.7809 121.077 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 85.5105 -45.6521 -159.3674 179.3427 0.1461 -46.582 128.1923 132.4348 -52.7909 -0.1375 178.7155 -179.2524 -0.3995 -0.113 179.708 0.0639 -178.7252 0.0339 -179.7834 60.4612 -172.1893 -53.6478 -58.6862 68.6633 -172.7953 178.7433 -53.9072 64.6343 179.051 -60.6473 59.4041 -58.8966 61.405 -178.5435 59.8646 -179.8337 -59.7822 170.9205 52.0133 -70.023 52.9831 -65.9242 172.0396 -65.7597 175.3331 53.2968 58.5957 -63.1836 178.2823 175.2877 53.5084 -65.0257 -66.2801 171.9406 53.4065 64.9936 -109.0955 -63.4124 122.4985 177.8629 3.7739 178.3151 -5.5741 -7.6195 168.4913 130.7173 -51.645 -45.4489 132.1888 -1.7886 179.1665 -179.5599 1.3952 -179.0606 -0.6837 -1.3417 177.0352 -179.6422 0.044 -0.5751 179.1111 0.4714 179.7946 -177.8953 1.428 -179.9993 -0.3676 0.3158 179.9474 -179.9512 0.4194 0.7219 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1941.3138564997 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483174652 0.000000 5.402582 0.000000 5.278072 7.709529 0.000000 4.856630 8.303686 2.981076 0.000000 5.519372 9.270037 2.826479 1.363458 0.000000 6.405952 10.257863 4.905651 2.196658 2.259137 0.000000 6.479273 7.853627 2.480774 3.185151 3.620828 4.838053 0.000000 5.021305 6.993412 1.427048 2.502314 2.988955 4.585561 1.567931 0.000000 7.335715 8.004375 2.903903 4.595690 4.817114 6.278720 1.541306 2.491064 0.000000 7.330411 9.313643 3.017559 3.110793 3.152252 4.137534 1.539766 2.592744 2.501570 0.000000 6.711863 7.482080 3.819701 3.697718 4.531556 5.163134 1.537756 2.550973 2.507706 2.506908 0.000000 4.117578 6.952667 2.409391 1.431369 2.440418 3.592776 2.631662 1.520974 3.904807 3.258833 3.067368 0.000000 3.044363 6.033285 3.436187 2.355739 3.468758 4.248267 3.737129 2.568722 4.906863 4.538827 3.808563 1.340938 0.000000 2.745895 4.562414 4.069689 3.775654 4.825030 5.708535 4.322088 3.172505 5.180408 5.458706 4.208196 2.525200 1.471244 0.000000 5.492032 9.002444 4.310726 1.355135 2.212670 1.319475 4.053862 3.692616 5.564707 3.743447 4.187232 2.519359 3.057536 4.484319 0.000000 1.756610 4.006652 4.898443 4.774993 5.680162 6.617443 5.598683 4.297429 6.335785 6.717171 5.595148 3.646607 2.497829 1.405713 5.478349 0.000000 4.024816 4.012731 4.511056 4.538526 5.639251 6.480891 4.149306 3.394281 4.789686 5.493196 3.704667 3.202171 2.520837 1.401712 5.200301 2.391440 0.000000 6.361252 10.342017 4.117950 2.099608 1.322066 1.360190 4.555420 4.183125 5.826893 3.762395 5.276487 3.476722 4.364360 5.808190 2.097628 6.656792 6.635768 0.000000 2.699473 2.717228 5.893020 6.094856 7.001387 7.975515 6.494518 5.291308 7.016105 7.759343 6.381688 4.875160 3.787295 2.447797 6.802389 1.390290 2.780167 8.018250 0.000000 4.534038 2.726123 5.570507 5.907880 6.966858 7.859900 5.278546 4.577728 5.639365 6.712841 4.786654 4.546843 3.801204 2.443672 6.576320 2.777888 1.389404 7.999535 2.421689 0.000000 3.995816 1.753523 6.168918 6.557815 7.545947 8.507295 6.341948 5.390657 6.695709 7.741028 6.026695 5.223771 4.279835 2.808910 7.258633 2.393302 2.394250 8.596356 1.390568 1.390788 0.000000 4.757000 6.013077 2.007774 3.385434 3.987101 5.536247 2.151034 1.091617 2.610232 3.493925 2.778319 2.105652 2.644774 2.693252 4.526375 3.749851 2.665668 5.203466 4.534569 3.676009 4.486560 0.000000 8.349196 8.753487 3.914083 5.316681 5.527434 6.769695 2.177684 3.463252 1.093827 2.729427 2.745821 4.767107 5.787137 6.079871 6.127344 7.293760 5.561181 6.390993 7.940235 6.363052 7.512991 3.628053 0.000000 7.474600 8.489228 2.557300 4.781706 4.711376 6.440337 2.180658 2.724761 1.090931 2.755027 3.467275 4.202690 5.281030 5.626757 5.873293 6.657144 5.429852 5.766486 7.372193 6.270892 7.184886 2.943724 1.774800 0.000000 7.084704 7.118938 3.251188 5.089066 5.467052 6.959094 2.189539 2.722765 1.094876 3.470379 2.758801 4.125269 4.884629 4.838583 6.098961 5.910335 4.253043 6.567066 6.401349 4.890573 5.939065 2.376244 1.769424 1.768291 0.000000 8.356128 9.963409 3.957765 4.138473 4.173925 4.913149 2.162654 3.523250 2.664787 1.093738 2.778701 4.274697 5.505438 6.335510 4.602059 7.638227 6.192696 4.623922 8.609300 7.339152 8.461780 4.287963 2.431522 3.002917 3.683727 0.000000 7.418769 9.749046 2.667012 3.269863 2.858546 4.243374 2.188349 2.797804 2.803003 1.090872 3.470586 3.545324 4.883806 5.854613 4.069983 6.991562 6.053629 3.525794 8.069274 7.260378 8.171142 3.756626 3.152010 2.612449 3.810658 1.764234 0.000000 7.164647 9.526701 3.517878 2.560998 2.740748 3.188989 2.202794 2.953917 3.473760 1.091393 2.727088 3.083101 4.296423 5.403918 2.859543 6.671378 5.570862 3.060848 7.810106 6.880460 7.884191 3.929979 3.707995 3.795392 4.343012 1.759608 1.769910 0.000000 6.329186 7.542023 4.140399 3.178487 4.220814 4.451126 2.197315 2.805366 3.479935 2.824237 1.094076 2.734923 3.327244 3.922334 3.389734 5.324757 3.608128 4.805285 6.225026 4.817625 5.998164 3.160286 3.778179 4.336415 3.753202 3.246041 3.800144 2.605708 0.000000 6.526013 6.572400 4.142601 4.355711 5.273034 6.017910 2.188508 2.832175 2.711577 3.470505 1.093357 3.414668 3.860879 3.859417 4.925963 5.190831 3.040265 6.133220 5.772994 3.923455 5.231430 2.618223 3.021148 3.730282 2.508159 3.735250 4.334688 3.778468 1.774737 0.000000 7.797537 8.323359 4.636188 4.504783 5.226275 5.665324 2.169711 3.503942 2.782612 2.687083 1.093376 4.077671 4.865392 5.275871 4.831344 6.665175 4.677668 5.822152 7.405181 5.656552 6.956288 3.773150 2.571516 3.777339 3.157994 2.510934 3.724511 2.942314 1.765515 1.758355 0.000000 2.821611 6.552892 4.225582 2.489931 3.582388 3.929863 4.618071 3.506675 5.888469 5.193150 4.636915 2.072823 1.086042 2.169622 2.818774 2.788039 3.339929 4.226161 4.133266 4.527128 4.829085 3.709017 6.736916 6.229848 5.939344 6.176226 5.502297 4.758144 3.972809 4.781798 5.637148 0.000000 5.452488 8.453931 0.970701 2.538330 2.012741 4.207596 2.847389 1.961242 3.512696 2.904267 4.188233 2.465455 3.595614 4.512609 3.825731 5.325047 5.121964 3.271078 6.449056 6.279655 6.850227 2.798598 4.409675 3.128992 4.048729 3.910287 2.363936 3.209618 4.342747 4.700489 4.948040 4.185287 0.000000 5.518361 8.673198 4.978767 2.138286 3.238787 2.148834 4.378047 4.105102 5.915359 4.272077 4.126229 2.850643 3.041652 4.316774 1.078485 5.343144 4.910052 3.155377 6.595427 6.243710 6.966131 4.774373 6.424317 6.389275 6.338534 5.029004 4.803924 3.377143 3.149464 4.760088 4.745461 2.714148 4.648246 0.000000 4.883333 4.861676 4.381750 4.290918 5.425553 6.147409 3.444016 3.076086 4.142548 4.781893 2.734220 3.042504 2.727318 2.139869 4.871537 3.371260 1.080143 6.359835 3.859824 2.135879 3.371479 2.493605 4.783572 4.932214 3.690213 5.368691 5.478460 4.866953 2.682641 2.029399 3.649405 3.604049 4.969885 4.545405 0.000000 7.166620 11.306261 4.716513 3.139520 2.100396 2.153249 5.325949 5.014557 6.465784 4.356472 6.169162 4.463140 5.374827 6.801528 3.138987 7.586891 7.652043 1.079040 8.948406 9.003452 9.569215 6.053697 6.980265 6.267915 7.277883 5.115458 3.916980 3.745359 5.774098 7.061952 6.636169 5.221178 3.785030 4.168124 7.383990 0.000000 2.823171 2.862352 6.666921 6.907473 7.735086 8.725238 7.485363 6.208632 7.974569 8.718860 7.442110 5.758793 4.647587 3.423411 7.608003 2.150215 3.861192 8.733859 1.081034 3.402921 2.154537 5.472271 8.926766 8.255646 7.350763 9.600243 8.961315 8.762486 7.274350 6.845547 8.474271 4.851402 7.189055 7.428449 4.940829 9.619820 0.000000 5.615826 2.868350 6.170250 6.621726 7.690207 8.543966 5.548261 5.117715 5.732864 7.023544 4.886892 5.270257 4.673662 3.422605 7.252931 3.859767 2.154269 8.712695 3.400229 1.081957 2.150091 4.190493 6.313283 6.458932 4.891860 7.511337 7.649898 7.260177 5.041662 3.889075 5.603733 5.442890 6.931829 6.871745 2.470816 9.720565 4.295013 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181210 0.1503222 0.1233122 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= 580 RedAO= T EigKep= 1.18D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.13D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99482019495 -1741.99482019504 -0.000000000089 -1741.99482020 2 1.736323227973e+03 -7.979865351934e+03 2.560281764731e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11745 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= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.71% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.18D-14 1.00D-09 XBig12= 3.36D+02 1.23D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 4.99D+01 1.59D+00. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 5.59D-01 6.35D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 3.88D-03 5.20D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 1.15D-05 2.68D-04. 107 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 2.13D-08 1.27D-05. 48 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 3.18D-11 3.39D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 4.19D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 728 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.333 20.282 221.260 1.433 -7.585 166.491 430.374 34.052 334.731 1.293 -17.643 281.416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT118582.800S Mon Jul 5 21:50:46 2021 2.20306172e-01 5.73575252e-01 -8.61082303e-01 3.17332530e+02 2.02815530e+01 2.21260234e+02 1.43250413e+00 -7.58519101e+00 1.66490661e+02 -0.0020 -0.0017 -0.0012 1.7187 2.5903 5.1945 21.0836 35.1214 49.1596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0771 35.1207 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0.0069763 0.1081375 -0.0501858 0.0659451 -0.0715908 -0.0324052 -0.0181729 -0.0004761 -0.0742707 -0.0246824 0.0145006 -0.0046953 0.0226672 0.1329255 0.3664543 0.0787261 0.0022599 0.0783449 0.4341754 -0.0098015 -0.0452682 -0.0049646 0.2841532 0.0541735 -0.003287 0.0482879 0.0257264 0.1381095 -0.0168619 0.0572337 -0.0194578 0.0875273 0.0547207 -0.0295369 -0.0275056 -0.0229309 0.0827224 0.034932 -0.0452188 0.043227 0.0323425 0.0200982 -0.0005924 0.0475579 0.0113075 0.1081684 -0.0316601 0.0197622 -0.0303702 0.0825234 0.0568882 0.0102077 -0.028458 0.0065678 0.1127975 0.0357705 -0.0292959 0.0378488 0.0745939 0.0564821 -0.02752 0.0225046 -0.0453444 0.0861517 0.0613215 0.0251778 0.0627017 0.0490389 320.5128251|10.5139112|197.8993263|0.212891|-26.0486942|186.6712736 0.000001886 0.000002033 -0.000003176 -0.000002662 -0.000001209 -0.000000067 -0.000000782 0.000001805 0.000007455 0.000006366 -0.000001484 -0.000010842 -0.000004784 0.000001751 0.000006912 -0.000002875 -0.000007295 -0.000003896 0.000001933 -0.000002078 0.000006945 0.000000839 0.000000129 -0.000011070 -0.000001500 -0.000004192 -0.000000951 0.000004732 0.000002224 0.000001091 -0.000000486 0.000001745 0.000001723 -0.000005005 0.000000972 0.000003374 0.000004452 0.000002304 -0.000000067 -0.000000511 -0.000004495 0.000002413 0.000007764 0.000000315 -0.000001500 -0.000003312 -0.000005388 0.000005339 0.000000702 0.000002161 -0.000004347 -0.000002999 0.000008406 0.000006923 -0.000001511 0.000002536 -0.000004050 -0.000004267 -0.000001323 -0.000000572 0.000007843 -0.000001081 0.000001447 -0.000002770 0.000000433 0.000001606 -0.000000274 0.000001370 -0.000000042 0.000000521 0.000001631 0.000001554 0.000001186 0.000000883 0.000001322 -0.000000986 0.000001838 -0.000000418 -0.000001269 0.000000304 0.000000575 -0.000000921 -0.000001220 -0.000000080 0.000000667 -0.000000989 -0.000000576 0.000002949 -0.000001858 -0.000000628 -0.000000507 0.000000930 -0.000000460 -0.000001863 -0.000000485 -0.000001698 -0.000000074 0.000000010 -0.000000162 -0.000002326 -0.000000126 -0.000001224 0.000000003 0.000000770 -0.000001531 -0.000000473 -0.000000358 -0.000000408 0.000000595 -0.000001427 -0.000000048 -0.000000283 0.000000458 -0.000000867 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/gas/CONF9/opt- #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 diniconazole_E CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 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 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 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 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 601 A 580 A 580 926 601 85 85 1941.3138564997 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483174652 0.000000 5.402582 0.000000 5.278072 7.709529 0.000000 4.856630 8.303686 2.981076 0.000000 5.519372 9.270037 2.826479 1.363458 0.000000 6.405952 10.257863 4.905651 2.196658 2.259137 0.000000 6.479273 7.853627 2.480774 3.185151 3.620828 4.838053 0.000000 5.021305 6.993412 1.427048 2.502314 2.988955 4.585561 1.567931 0.000000 7.335715 8.004375 2.903903 4.595690 4.817114 6.278720 1.541306 2.491064 0.000000 7.330411 9.313643 3.017559 3.110793 3.152252 4.137534 1.539766 2.592744 2.501570 0.000000 6.711863 7.482080 3.819701 3.697718 4.531556 5.163134 1.537756 2.550973 2.507706 2.506908 0.000000 4.117578 6.952667 2.409391 1.431369 2.440418 3.592776 2.631662 1.520974 3.904807 3.258833 3.067368 0.000000 3.044363 6.033285 3.436187 2.355739 3.468758 4.248267 3.737129 2.568722 4.906863 4.538827 3.808563 1.340938 0.000000 2.745895 4.562414 4.069689 3.775654 4.825030 5.708535 4.322088 3.172505 5.180408 5.458706 4.208196 2.525200 1.471244 0.000000 5.492032 9.002444 4.310726 1.355135 2.212670 1.319475 4.053862 3.692616 5.564707 3.743447 4.187232 2.519359 3.057536 4.484319 0.000000 1.756610 4.006652 4.898443 4.774993 5.680162 6.617443 5.598683 4.297429 6.335785 6.717171 5.595148 3.646607 2.497829 1.405713 5.478349 0.000000 4.024816 4.012731 4.511056 4.538526 5.639251 6.480891 4.149306 3.394281 4.789686 5.493196 3.704667 3.202171 2.520837 1.401712 5.200301 2.391440 0.000000 6.361252 10.342017 4.117950 2.099608 1.322066 1.360190 4.555420 4.183125 5.826893 3.762395 5.276487 3.476722 4.364360 5.808190 2.097628 6.656792 6.635768 0.000000 2.699473 2.717228 5.893020 6.094856 7.001387 7.975515 6.494518 5.291308 7.016105 7.759343 6.381688 4.875160 3.787295 2.447797 6.802389 1.390290 2.780167 8.018250 0.000000 4.534038 2.726123 5.570507 5.907880 6.966858 7.859900 5.278546 4.577728 5.639365 6.712841 4.786654 4.546843 3.801204 2.443672 6.576320 2.777888 1.389404 7.999535 2.421689 0.000000 3.995816 1.753523 6.168918 6.557815 7.545947 8.507295 6.341948 5.390657 6.695709 7.741028 6.026695 5.223771 4.279835 2.808910 7.258633 2.393302 2.394250 8.596356 1.390568 1.390788 0.000000 4.757000 6.013077 2.007774 3.385434 3.987101 5.536247 2.151034 1.091617 2.610232 3.493925 2.778319 2.105652 2.644774 2.693252 4.526375 3.749851 2.665668 5.203466 4.534569 3.676009 4.486560 0.000000 8.349196 8.753487 3.914083 5.316681 5.527434 6.769695 2.177684 3.463252 1.093827 2.729427 2.745821 4.767107 5.787137 6.079871 6.127344 7.293760 5.561181 6.390993 7.940235 6.363052 7.512991 3.628053 0.000000 7.474600 8.489228 2.557300 4.781706 4.711376 6.440337 2.180658 2.724761 1.090931 2.755027 3.467275 4.202690 5.281030 5.626757 5.873293 6.657144 5.429852 5.766486 7.372193 6.270892 7.184886 2.943724 1.774800 0.000000 7.084704 7.118938 3.251188 5.089066 5.467052 6.959094 2.189539 2.722765 1.094876 3.470379 2.758801 4.125269 4.884629 4.838583 6.098961 5.910335 4.253043 6.567066 6.401349 4.890573 5.939065 2.376244 1.769424 1.768291 0.000000 8.356128 9.963409 3.957765 4.138473 4.173925 4.913149 2.162654 3.523250 2.664787 1.093738 2.778701 4.274697 5.505438 6.335510 4.602059 7.638227 6.192696 4.623922 8.609300 7.339152 8.461780 4.287963 2.431522 3.002917 3.683727 0.000000 7.418769 9.749046 2.667012 3.269863 2.858546 4.243374 2.188349 2.797804 2.803003 1.090872 3.470586 3.545324 4.883806 5.854613 4.069983 6.991562 6.053629 3.525794 8.069274 7.260378 8.171142 3.756626 3.152010 2.612449 3.810658 1.764234 0.000000 7.164647 9.526701 3.517878 2.560998 2.740748 3.188989 2.202794 2.953917 3.473760 1.091393 2.727088 3.083101 4.296423 5.403918 2.859543 6.671378 5.570862 3.060848 7.810106 6.880460 7.884191 3.929979 3.707995 3.795392 4.343012 1.759608 1.769910 0.000000 6.329186 7.542023 4.140399 3.178487 4.220814 4.451126 2.197315 2.805366 3.479935 2.824237 1.094076 2.734923 3.327244 3.922334 3.389734 5.324757 3.608128 4.805285 6.225026 4.817625 5.998164 3.160286 3.778179 4.336415 3.753202 3.246041 3.800144 2.605708 0.000000 6.526013 6.572400 4.142601 4.355711 5.273034 6.017910 2.188508 2.832175 2.711577 3.470505 1.093357 3.414668 3.860879 3.859417 4.925963 5.190831 3.040265 6.133220 5.772994 3.923455 5.231430 2.618223 3.021148 3.730282 2.508159 3.735250 4.334688 3.778468 1.774737 0.000000 7.797537 8.323359 4.636188 4.504783 5.226275 5.665324 2.169711 3.503942 2.782612 2.687083 1.093376 4.077671 4.865392 5.275871 4.831344 6.665175 4.677668 5.822152 7.405181 5.656552 6.956288 3.773150 2.571516 3.777339 3.157994 2.510934 3.724511 2.942314 1.765515 1.758355 0.000000 2.821611 6.552892 4.225582 2.489931 3.582388 3.929863 4.618071 3.506675 5.888469 5.193150 4.636915 2.072823 1.086042 2.169622 2.818774 2.788039 3.339929 4.226161 4.133266 4.527128 4.829085 3.709017 6.736916 6.229848 5.939344 6.176226 5.502297 4.758144 3.972809 4.781798 5.637148 0.000000 5.452488 8.453931 0.970701 2.538330 2.012741 4.207596 2.847389 1.961242 3.512696 2.904267 4.188233 2.465455 3.595614 4.512609 3.825731 5.325047 5.121964 3.271078 6.449056 6.279655 6.850227 2.798598 4.409675 3.128992 4.048729 3.910287 2.363936 3.209618 4.342747 4.700489 4.948040 4.185287 0.000000 5.518361 8.673198 4.978767 2.138286 3.238787 2.148834 4.378047 4.105102 5.915359 4.272077 4.126229 2.850643 3.041652 4.316774 1.078485 5.343144 4.910052 3.155377 6.595427 6.243710 6.966131 4.774373 6.424317 6.389275 6.338534 5.029004 4.803924 3.377143 3.149464 4.760088 4.745461 2.714148 4.648246 0.000000 4.883333 4.861676 4.381750 4.290918 5.425553 6.147409 3.444016 3.076086 4.142548 4.781893 2.734220 3.042504 2.727318 2.139869 4.871537 3.371260 1.080143 6.359835 3.859824 2.135879 3.371479 2.493605 4.783572 4.932214 3.690213 5.368691 5.478460 4.866953 2.682641 2.029399 3.649405 3.604049 4.969885 4.545405 0.000000 7.166620 11.306261 4.716513 3.139520 2.100396 2.153249 5.325949 5.014557 6.465784 4.356472 6.169162 4.463140 5.374827 6.801528 3.138987 7.586891 7.652043 1.079040 8.948406 9.003452 9.569215 6.053697 6.980265 6.267915 7.277883 5.115458 3.916980 3.745359 5.774098 7.061952 6.636169 5.221178 3.785030 4.168124 7.383990 0.000000 2.823171 2.862352 6.666921 6.907473 7.735086 8.725238 7.485363 6.208632 7.974569 8.718860 7.442110 5.758793 4.647587 3.423411 7.608003 2.150215 3.861192 8.733859 1.081034 3.402921 2.154537 5.472271 8.926766 8.255646 7.350763 9.600243 8.961315 8.762486 7.274350 6.845547 8.474271 4.851402 7.189055 7.428449 4.940829 9.619820 0.000000 5.615826 2.868350 6.170250 6.621726 7.690207 8.543966 5.548261 5.117715 5.732864 7.023544 4.886892 5.270257 4.673662 3.422605 7.252931 3.859767 2.154269 8.712695 3.400229 1.081957 2.150091 4.190493 6.313283 6.458932 4.891860 7.511337 7.649898 7.260177 5.041662 3.889075 5.603733 5.442890 6.931829 6.871745 2.470816 9.720565 4.295013 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181210 0.1503222 0.1233122 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= 580 RedAO= T EigKep= 1.18D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.13D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99482019481 -1741.99482019 1 1.736323227935e+03 -7.979865351526e+03 2.560281764362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. PT876.900S Mon Jul 5 21:51:42 2021 GINC-COPERNICIO PAULAPLA 05-Jul-2021 0 Wavefunction diniconazole_E CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1741.9948202 RMSD=5.525e-09 Dipole=0.313282,0.0307544,-1.0098983 Quadrupole=-2.6063445,-0.5244464,3.1307909,-3.4262693,-1.0991623,-4.2925845 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4938614112 -2.228645114 2.200698709 0 5.6386641565 0.3211980406 -0.1459589452 0 -1.8026844198 1.7808413968 1.2442242179 0 -2.5872084938 -0.8052351545 -0.0141656681 0 -3.5460269684 -0.4126252362 0.8721420023 0 -4.3335248008 -2.0629116019 -0.4545465916 0 -1.9419691322 2.0733262715 -1.2153064707 0 -1.280350578 1.3286823083 -0.0044493558 0 -1.6222861197 3.5703700562 -1.0356210646 0 -3.4712198061 1.9013344673 -1.2671768615 0 -1.3357008289 1.585968748 -2.5418111177 0 -1.2942825136 -0.1917530618 -0.0424633708 0 -0.2414573363 -1.020533085 0.0104293815 0 1.1858379924 -0.6667293547 -0.0365944774 0 -3.0879628508 -1.79248747 -0.7958100614 0 2.0810685438 -1.1860751058 0.9146529866 0 1.7300742625 0.1494392606 -1.0378293522 0 -4.5666343838 -1.195653022 0.5670405751 0 3.4390979123 -0.8890663342 0.8935106866 0 3.0830055995 0.4622679791 -1.0842835976 0 3.9273799963 -0.0596810805 -0.1101724331 0 -0.2295553835 1.624211171 0.0065293222 0 -2.0435884133 4.1503458256 -1.8618115813 0 -2.0385208665 3.9441275274 -0.0990400624 0 -0.5415480542 3.7449574311 -1.0189615738 0 -3.8834214988 2.5693868927 -2.0287919989 0 -3.9340723382 2.1592680491 -0.3136366223 0 -3.7698646101 0.8853808154 -1.5313509253 0 -1.462098615 0.5081661421 -2.6809769987 0 -0.269557618 1.8202705178 -2.6040360757 0 -1.823719587 2.0877855468 -3.3817444009 0 -0.4526316475 -2.0747492345 0.1637970704 0 -2.6106676017 1.2781076034 1.4357482531 0 -2.5178925851 -2.2506038526 -1.588450645 0 1.0755742168 0.5239390377 -1.81119065 0 -5.5034255028 -1.1396188375 1.0995908178 0 4.099523596 -1.2930373189 1.6480171944 0 3.4794805105 1.0920469092 -1.8696608267 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/gas/CONF9/opt- #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 diniconazole_E CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 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 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 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 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 601 A 580 A 580 926 601 85 85 1941.3138564997 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483174652 0.000000 5.402582 0.000000 5.278072 7.709529 0.000000 4.856630 8.303686 2.981076 0.000000 5.519372 9.270037 2.826479 1.363458 0.000000 6.405952 10.257863 4.905651 2.196658 2.259137 0.000000 6.479273 7.853627 2.480774 3.185151 3.620828 4.838053 0.000000 5.021305 6.993412 1.427048 2.502314 2.988955 4.585561 1.567931 0.000000 7.335715 8.004375 2.903903 4.595690 4.817114 6.278720 1.541306 2.491064 0.000000 7.330411 9.313643 3.017559 3.110793 3.152252 4.137534 1.539766 2.592744 2.501570 0.000000 6.711863 7.482080 3.819701 3.697718 4.531556 5.163134 1.537756 2.550973 2.507706 2.506908 0.000000 4.117578 6.952667 2.409391 1.431369 2.440418 3.592776 2.631662 1.520974 3.904807 3.258833 3.067368 0.000000 3.044363 6.033285 3.436187 2.355739 3.468758 4.248267 3.737129 2.568722 4.906863 4.538827 3.808563 1.340938 0.000000 2.745895 4.562414 4.069689 3.775654 4.825030 5.708535 4.322088 3.172505 5.180408 5.458706 4.208196 2.525200 1.471244 0.000000 5.492032 9.002444 4.310726 1.355135 2.212670 1.319475 4.053862 3.692616 5.564707 3.743447 4.187232 2.519359 3.057536 4.484319 0.000000 1.756610 4.006652 4.898443 4.774993 5.680162 6.617443 5.598683 4.297429 6.335785 6.717171 5.595148 3.646607 2.497829 1.405713 5.478349 0.000000 4.024816 4.012731 4.511056 4.538526 5.639251 6.480891 4.149306 3.394281 4.789686 5.493196 3.704667 3.202171 2.520837 1.401712 5.200301 2.391440 0.000000 6.361252 10.342017 4.117950 2.099608 1.322066 1.360190 4.555420 4.183125 5.826893 3.762395 5.276487 3.476722 4.364360 5.808190 2.097628 6.656792 6.635768 0.000000 2.699473 2.717228 5.893020 6.094856 7.001387 7.975515 6.494518 5.291308 7.016105 7.759343 6.381688 4.875160 3.787295 2.447797 6.802389 1.390290 2.780167 8.018250 0.000000 4.534038 2.726123 5.570507 5.907880 6.966858 7.859900 5.278546 4.577728 5.639365 6.712841 4.786654 4.546843 3.801204 2.443672 6.576320 2.777888 1.389404 7.999535 2.421689 0.000000 3.995816 1.753523 6.168918 6.557815 7.545947 8.507295 6.341948 5.390657 6.695709 7.741028 6.026695 5.223771 4.279835 2.808910 7.258633 2.393302 2.394250 8.596356 1.390568 1.390788 0.000000 4.757000 6.013077 2.007774 3.385434 3.987101 5.536247 2.151034 1.091617 2.610232 3.493925 2.778319 2.105652 2.644774 2.693252 4.526375 3.749851 2.665668 5.203466 4.534569 3.676009 4.486560 0.000000 8.349196 8.753487 3.914083 5.316681 5.527434 6.769695 2.177684 3.463252 1.093827 2.729427 2.745821 4.767107 5.787137 6.079871 6.127344 7.293760 5.561181 6.390993 7.940235 6.363052 7.512991 3.628053 0.000000 7.474600 8.489228 2.557300 4.781706 4.711376 6.440337 2.180658 2.724761 1.090931 2.755027 3.467275 4.202690 5.281030 5.626757 5.873293 6.657144 5.429852 5.766486 7.372193 6.270892 7.184886 2.943724 1.774800 0.000000 7.084704 7.118938 3.251188 5.089066 5.467052 6.959094 2.189539 2.722765 1.094876 3.470379 2.758801 4.125269 4.884629 4.838583 6.098961 5.910335 4.253043 6.567066 6.401349 4.890573 5.939065 2.376244 1.769424 1.768291 0.000000 8.356128 9.963409 3.957765 4.138473 4.173925 4.913149 2.162654 3.523250 2.664787 1.093738 2.778701 4.274697 5.505438 6.335510 4.602059 7.638227 6.192696 4.623922 8.609300 7.339152 8.461780 4.287963 2.431522 3.002917 3.683727 0.000000 7.418769 9.749046 2.667012 3.269863 2.858546 4.243374 2.188349 2.797804 2.803003 1.090872 3.470586 3.545324 4.883806 5.854613 4.069983 6.991562 6.053629 3.525794 8.069274 7.260378 8.171142 3.756626 3.152010 2.612449 3.810658 1.764234 0.000000 7.164647 9.526701 3.517878 2.560998 2.740748 3.188989 2.202794 2.953917 3.473760 1.091393 2.727088 3.083101 4.296423 5.403918 2.859543 6.671378 5.570862 3.060848 7.810106 6.880460 7.884191 3.929979 3.707995 3.795392 4.343012 1.759608 1.769910 0.000000 6.329186 7.542023 4.140399 3.178487 4.220814 4.451126 2.197315 2.805366 3.479935 2.824237 1.094076 2.734923 3.327244 3.922334 3.389734 5.324757 3.608128 4.805285 6.225026 4.817625 5.998164 3.160286 3.778179 4.336415 3.753202 3.246041 3.800144 2.605708 0.000000 6.526013 6.572400 4.142601 4.355711 5.273034 6.017910 2.188508 2.832175 2.711577 3.470505 1.093357 3.414668 3.860879 3.859417 4.925963 5.190831 3.040265 6.133220 5.772994 3.923455 5.231430 2.618223 3.021148 3.730282 2.508159 3.735250 4.334688 3.778468 1.774737 0.000000 7.797537 8.323359 4.636188 4.504783 5.226275 5.665324 2.169711 3.503942 2.782612 2.687083 1.093376 4.077671 4.865392 5.275871 4.831344 6.665175 4.677668 5.822152 7.405181 5.656552 6.956288 3.773150 2.571516 3.777339 3.157994 2.510934 3.724511 2.942314 1.765515 1.758355 0.000000 2.821611 6.552892 4.225582 2.489931 3.582388 3.929863 4.618071 3.506675 5.888469 5.193150 4.636915 2.072823 1.086042 2.169622 2.818774 2.788039 3.339929 4.226161 4.133266 4.527128 4.829085 3.709017 6.736916 6.229848 5.939344 6.176226 5.502297 4.758144 3.972809 4.781798 5.637148 0.000000 5.452488 8.453931 0.970701 2.538330 2.012741 4.207596 2.847389 1.961242 3.512696 2.904267 4.188233 2.465455 3.595614 4.512609 3.825731 5.325047 5.121964 3.271078 6.449056 6.279655 6.850227 2.798598 4.409675 3.128992 4.048729 3.910287 2.363936 3.209618 4.342747 4.700489 4.948040 4.185287 0.000000 5.518361 8.673198 4.978767 2.138286 3.238787 2.148834 4.378047 4.105102 5.915359 4.272077 4.126229 2.850643 3.041652 4.316774 1.078485 5.343144 4.910052 3.155377 6.595427 6.243710 6.966131 4.774373 6.424317 6.389275 6.338534 5.029004 4.803924 3.377143 3.149464 4.760088 4.745461 2.714148 4.648246 0.000000 4.883333 4.861676 4.381750 4.290918 5.425553 6.147409 3.444016 3.076086 4.142548 4.781893 2.734220 3.042504 2.727318 2.139869 4.871537 3.371260 1.080143 6.359835 3.859824 2.135879 3.371479 2.493605 4.783572 4.932214 3.690213 5.368691 5.478460 4.866953 2.682641 2.029399 3.649405 3.604049 4.969885 4.545405 0.000000 7.166620 11.306261 4.716513 3.139520 2.100396 2.153249 5.325949 5.014557 6.465784 4.356472 6.169162 4.463140 5.374827 6.801528 3.138987 7.586891 7.652043 1.079040 8.948406 9.003452 9.569215 6.053697 6.980265 6.267915 7.277883 5.115458 3.916980 3.745359 5.774098 7.061952 6.636169 5.221178 3.785030 4.168124 7.383990 0.000000 2.823171 2.862352 6.666921 6.907473 7.735086 8.725238 7.485363 6.208632 7.974569 8.718860 7.442110 5.758793 4.647587 3.423411 7.608003 2.150215 3.861192 8.733859 1.081034 3.402921 2.154537 5.472271 8.926766 8.255646 7.350763 9.600243 8.961315 8.762486 7.274350 6.845547 8.474271 4.851402 7.189055 7.428449 4.940829 9.619820 0.000000 5.615826 2.868350 6.170250 6.621726 7.690207 8.543966 5.548261 5.117715 5.732864 7.023544 4.886892 5.270257 4.673662 3.422605 7.252931 3.859767 2.154269 8.712695 3.400229 1.081957 2.150091 4.190493 6.313283 6.458932 4.891860 7.511337 7.649898 7.260177 5.041662 3.889075 5.603733 5.442890 6.931829 6.871745 2.470816 9.720565 4.295013 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181210 0.1503222 0.1233122 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= 580 RedAO= T EigKep= 1.18D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.13D-07 NBFU= 577 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99482019481 -1741.99482019491 -0.000000000097 -1741.99482019 2 1.736323227946e+03 -7.979865351571e+03 2.560281764395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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 4.5480 272.61 0.4686 0.000 84 86 -0.15847 85 86 0.65402 85 87 -0.16045 -1741.82768469 2 Singlet-A 4.6883 264.45 0.0994 0.000 83 86 -0.33073 84 86 0.29475 85 86 0.22624 85 87 0.48416 3 Singlet-A 4.8438 255.97 0.0063 0.000 83 86 0.42407 84 86 0.54636 4 Singlet-A 5.2454 236.37 0.0633 0.000 82 86 0.39841 83 86 -0.36542 84 86 0.21062 85 87 -0.32421 85 88 -0.17536 5 Singlet-A 5.3992 229.64 0.0502 0.000 82 86 0.52161 82 87 0.10206 83 86 0.20649 83 87 -0.11781 84 86 -0.15990 85 87 0.29599 6 Singlet-A 5.4889 225.88 0.0073 0.000 80 86 0.38850 80 88 0.10504 81 86 0.53769 81 88 0.18841 7 Singlet-A 5.5728 222.48 0.0174 0.000 80 86 0.33338 81 86 -0.30253 84 87 0.15694 85 88 0.42659 85 89 0.19106 85 90 0.12070 8 Singlet-A 5.6345 220.05 0.0087 0.000 84 87 -0.12381 85 88 -0.19838 85 89 0.63762 85 91 0.10256 9 Singlet-A 5.6623 218.97 0.0098 0.000 80 86 0.12739 83 87 0.47291 84 87 0.40101 85 88 -0.26969 10 Singlet-A 5.6668 218.79 0.0592 0.000 80 86 -0.34846 81 86 0.18207 84 87 0.40829 85 88 0.27330 85 89 0.12247 85 90 -0.20653 85 91 0.13307 PT57321.600S Mon Jul 5 22:51:29 2021 GINC-COPERNICIO PAULAPLA 05-Jul-2021 0 Electronic spectrum diniconazole_E CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1741.9948202 RMSD=4.369e-10 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4938614112 -2.228645114 2.200698709 0 5.6386641565 0.3211980406 -0.1459589452 0 -1.8026844198 1.7808413968 1.2442242179 0 -2.5872084938 -0.8052351545 -0.0141656681 0 -3.5460269684 -0.4126252362 0.8721420023 0 -4.3335248008 -2.0629116019 -0.4545465916 0 -1.9419691322 2.0733262715 -1.2153064707 0 -1.280350578 1.3286823083 -0.0044493558 0 -1.6222861197 3.5703700562 -1.0356210646 0 -3.4712198061 1.9013344673 -1.2671768615 0 -1.3357008289 1.585968748 -2.5418111177 0 -1.2942825136 -0.1917530618 -0.0424633708 0 -0.2414573363 -1.020533085 0.0104293815 0 1.1858379924 -0.6667293547 -0.0365944774 0 -3.0879628508 -1.79248747 -0.7958100614 0 2.0810685438 -1.1860751058 0.9146529866 0 1.7300742625 0.1494392606 -1.0378293522 0 -4.5666343838 -1.195653022 0.5670405751 0 3.4390979123 -0.8890663342 0.8935106866 0 3.0830055995 0.4622679791 -1.0842835976 0 3.9273799963 -0.0596810805 -0.1101724331 0 -0.2295553835 1.624211171 0.0065293222 0 -2.0435884133 4.1503458256 -1.8618115813 0 -2.0385208665 3.9441275274 -0.0990400624 0 -0.5415480542 3.7449574311 -1.0189615738 0 -3.8834214988 2.5693868927 -2.0287919989 0 -3.9340723382 2.1592680491 -0.3136366223 0 -3.7698646101 0.8853808154 -1.5313509253 0 -1.462098615 0.5081661421 -2.6809769987 0 -0.269557618 1.8202705178 -2.6040360757 0 -1.823719587 2.0877855468 -3.3817444009 0 -0.4526316475 -2.0747492345 0.1637970704 0 -2.6106676017 1.2781076034 1.4357482531 0 -2.5178925851 -2.2506038526 -1.588450645 0 1.0755742168 0.5239390377 -1.81119065 0 -5.5034255028 -1.1396188375 1.0995908178 0 4.099523596 -1.2930373189 1.6480171944 0 3.4794805105 1.0920469092 -1.8696608267 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/gas/CONF9/opt- #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 diniconazole_E CONF9 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 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 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 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 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 1114 A 988 A 988 1439 1114 85 85 1941.3138564997 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483174652 0.000000 5.402582 0.000000 5.278072 7.709529 0.000000 4.856630 8.303686 2.981076 0.000000 5.519372 9.270037 2.826479 1.363458 0.000000 6.405952 10.257863 4.905651 2.196658 2.259137 0.000000 6.479273 7.853627 2.480774 3.185151 3.620828 4.838053 0.000000 5.021305 6.993412 1.427048 2.502314 2.988955 4.585561 1.567931 0.000000 7.335715 8.004375 2.903903 4.595690 4.817114 6.278720 1.541306 2.491064 0.000000 7.330411 9.313643 3.017559 3.110793 3.152252 4.137534 1.539766 2.592744 2.501570 0.000000 6.711863 7.482080 3.819701 3.697718 4.531556 5.163134 1.537756 2.550973 2.507706 2.506908 0.000000 4.117578 6.952667 2.409391 1.431369 2.440418 3.592776 2.631662 1.520974 3.904807 3.258833 3.067368 0.000000 3.044363 6.033285 3.436187 2.355739 3.468758 4.248267 3.737129 2.568722 4.906863 4.538827 3.808563 1.340938 0.000000 2.745895 4.562414 4.069689 3.775654 4.825030 5.708535 4.322088 3.172505 5.180408 5.458706 4.208196 2.525200 1.471244 0.000000 5.492032 9.002444 4.310726 1.355135 2.212670 1.319475 4.053862 3.692616 5.564707 3.743447 4.187232 2.519359 3.057536 4.484319 0.000000 1.756610 4.006652 4.898443 4.774993 5.680162 6.617443 5.598683 4.297429 6.335785 6.717171 5.595148 3.646607 2.497829 1.405713 5.478349 0.000000 4.024816 4.012731 4.511056 4.538526 5.639251 6.480891 4.149306 3.394281 4.789686 5.493196 3.704667 3.202171 2.520837 1.401712 5.200301 2.391440 0.000000 6.361252 10.342017 4.117950 2.099608 1.322066 1.360190 4.555420 4.183125 5.826893 3.762395 5.276487 3.476722 4.364360 5.808190 2.097628 6.656792 6.635768 0.000000 2.699473 2.717228 5.893020 6.094856 7.001387 7.975515 6.494518 5.291308 7.016105 7.759343 6.381688 4.875160 3.787295 2.447797 6.802389 1.390290 2.780167 8.018250 0.000000 4.534038 2.726123 5.570507 5.907880 6.966858 7.859900 5.278546 4.577728 5.639365 6.712841 4.786654 4.546843 3.801204 2.443672 6.576320 2.777888 1.389404 7.999535 2.421689 0.000000 3.995816 1.753523 6.168918 6.557815 7.545947 8.507295 6.341948 5.390657 6.695709 7.741028 6.026695 5.223771 4.279835 2.808910 7.258633 2.393302 2.394250 8.596356 1.390568 1.390788 0.000000 4.757000 6.013077 2.007774 3.385434 3.987101 5.536247 2.151034 1.091617 2.610232 3.493925 2.778319 2.105652 2.644774 2.693252 4.526375 3.749851 2.665668 5.203466 4.534569 3.676009 4.486560 0.000000 8.349196 8.753487 3.914083 5.316681 5.527434 6.769695 2.177684 3.463252 1.093827 2.729427 2.745821 4.767107 5.787137 6.079871 6.127344 7.293760 5.561181 6.390993 7.940235 6.363052 7.512991 3.628053 0.000000 7.474600 8.489228 2.557300 4.781706 4.711376 6.440337 2.180658 2.724761 1.090931 2.755027 3.467275 4.202690 5.281030 5.626757 5.873293 6.657144 5.429852 5.766486 7.372193 6.270892 7.184886 2.943724 1.774800 0.000000 7.084704 7.118938 3.251188 5.089066 5.467052 6.959094 2.189539 2.722765 1.094876 3.470379 2.758801 4.125269 4.884629 4.838583 6.098961 5.910335 4.253043 6.567066 6.401349 4.890573 5.939065 2.376244 1.769424 1.768291 0.000000 8.356128 9.963409 3.957765 4.138473 4.173925 4.913149 2.162654 3.523250 2.664787 1.093738 2.778701 4.274697 5.505438 6.335510 4.602059 7.638227 6.192696 4.623922 8.609300 7.339152 8.461780 4.287963 2.431522 3.002917 3.683727 0.000000 7.418769 9.749046 2.667012 3.269863 2.858546 4.243374 2.188349 2.797804 2.803003 1.090872 3.470586 3.545324 4.883806 5.854613 4.069983 6.991562 6.053629 3.525794 8.069274 7.260378 8.171142 3.756626 3.152010 2.612449 3.810658 1.764234 0.000000 7.164647 9.526701 3.517878 2.560998 2.740748 3.188989 2.202794 2.953917 3.473760 1.091393 2.727088 3.083101 4.296423 5.403918 2.859543 6.671378 5.570862 3.060848 7.810106 6.880460 7.884191 3.929979 3.707995 3.795392 4.343012 1.759608 1.769910 0.000000 6.329186 7.542023 4.140399 3.178487 4.220814 4.451126 2.197315 2.805366 3.479935 2.824237 1.094076 2.734923 3.327244 3.922334 3.389734 5.324757 3.608128 4.805285 6.225026 4.817625 5.998164 3.160286 3.778179 4.336415 3.753202 3.246041 3.800144 2.605708 0.000000 6.526013 6.572400 4.142601 4.355711 5.273034 6.017910 2.188508 2.832175 2.711577 3.470505 1.093357 3.414668 3.860879 3.859417 4.925963 5.190831 3.040265 6.133220 5.772994 3.923455 5.231430 2.618223 3.021148 3.730282 2.508159 3.735250 4.334688 3.778468 1.774737 0.000000 7.797537 8.323359 4.636188 4.504783 5.226275 5.665324 2.169711 3.503942 2.782612 2.687083 1.093376 4.077671 4.865392 5.275871 4.831344 6.665175 4.677668 5.822152 7.405181 5.656552 6.956288 3.773150 2.571516 3.777339 3.157994 2.510934 3.724511 2.942314 1.765515 1.758355 0.000000 2.821611 6.552892 4.225582 2.489931 3.582388 3.929863 4.618071 3.506675 5.888469 5.193150 4.636915 2.072823 1.086042 2.169622 2.818774 2.788039 3.339929 4.226161 4.133266 4.527128 4.829085 3.709017 6.736916 6.229848 5.939344 6.176226 5.502297 4.758144 3.972809 4.781798 5.637148 0.000000 5.452488 8.453931 0.970701 2.538330 2.012741 4.207596 2.847389 1.961242 3.512696 2.904267 4.188233 2.465455 3.595614 4.512609 3.825731 5.325047 5.121964 3.271078 6.449056 6.279655 6.850227 2.798598 4.409675 3.128992 4.048729 3.910287 2.363936 3.209618 4.342747 4.700489 4.948040 4.185287 0.000000 5.518361 8.673198 4.978767 2.138286 3.238787 2.148834 4.378047 4.105102 5.915359 4.272077 4.126229 2.850643 3.041652 4.316774 1.078485 5.343144 4.910052 3.155377 6.595427 6.243710 6.966131 4.774373 6.424317 6.389275 6.338534 5.029004 4.803924 3.377143 3.149464 4.760088 4.745461 2.714148 4.648246 0.000000 4.883333 4.861676 4.381750 4.290918 5.425553 6.147409 3.444016 3.076086 4.142548 4.781893 2.734220 3.042504 2.727318 2.139869 4.871537 3.371260 1.080143 6.359835 3.859824 2.135879 3.371479 2.493605 4.783572 4.932214 3.690213 5.368691 5.478460 4.866953 2.682641 2.029399 3.649405 3.604049 4.969885 4.545405 0.000000 7.166620 11.306261 4.716513 3.139520 2.100396 2.153249 5.325949 5.014557 6.465784 4.356472 6.169162 4.463140 5.374827 6.801528 3.138987 7.586891 7.652043 1.079040 8.948406 9.003452 9.569215 6.053697 6.980265 6.267915 7.277883 5.115458 3.916980 3.745359 5.774098 7.061952 6.636169 5.221178 3.785030 4.168124 7.383990 0.000000 2.823171 2.862352 6.666921 6.907473 7.735086 8.725238 7.485363 6.208632 7.974569 8.718860 7.442110 5.758793 4.647587 3.423411 7.608003 2.150215 3.861192 8.733859 1.081034 3.402921 2.154537 5.472271 8.926766 8.255646 7.350763 9.600243 8.961315 8.762486 7.274350 6.845547 8.474271 4.851402 7.189055 7.428449 4.940829 9.619820 0.000000 5.615826 2.868350 6.170250 6.621726 7.690207 8.543966 5.548261 5.117715 5.732864 7.023544 4.886892 5.270257 4.673662 3.422605 7.252931 3.859767 2.154269 8.712695 3.400229 1.081957 2.150091 4.190493 6.313283 6.458932 4.891860 7.511337 7.649898 7.260177 5.041662 3.889075 5.603733 5.442890 6.931829 6.871745 2.470816 9.720565 4.295013 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:9,10,11,17,20,13,19,18,15,14,21,16,12,8,7,2,1,6,5,4,3/E:(1,2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,19.2/rA:38ClClONN2N2CCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;;s3s7;s7;s7;s7;s4s8;s12;s13;s4s6;s1s14;s14;s5s6;s16;s17;s2s19s20;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s3;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4181210 0.1503222 0.1233122 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= 988 RedAO= T EigKep= 1.11D-06 NBF= 988 NBsUse= 983 1.00D-06 EigRej= 9.97D-07 NBFU= 983 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= 1094 1094 1094 1094 1094 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1741.99957858621 -1742.06082849039 -0.061249904177 -1742.06059483422 0.000233656172 -1742.06125682767 -0.000661993451 -1742.06128915357 -0.000032325903 -1742.06129586578 -0.000006712209 -1742.06129747304 -0.000001607259 -1742.06129753134 -0.000000058300 -1742.06129754824 -0.000000016903 -1742.06129754884 -0.000000000600 -1742.06129754891 -0.000000000072 -1742.06129754874 0.000000000177 -1742.06129754872 0.000000000018 -1742.06129755 13 1.736036556713e+03 -7.980037113294e+03 2.560673719998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. PT53211.500S Mon Jul 5 23:46:57 2021 GINC-COPERNICIO PAULAPLA 05-Jul-2021 0 Single Point diniconazole_E CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0612975 RMSD=3.814e-09 Dipole=0.3094665,0.0409768,-0.9681575 Quadrupole=-2.7401681,-0.416311,3.1564791,-3.3690342,-1.1150804,-4.0021832 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4938614112 -2.228645114 2.200698709 0 5.6386641565 0.3211980406 -0.1459589452 0 -1.8026844198 1.7808413968 1.2442242179 0 -2.5872084938 -0.8052351545 -0.0141656681 0 -3.5460269684 -0.4126252362 0.8721420023 0 -4.3335248008 -2.0629116019 -0.4545465916 0 -1.9419691322 2.0733262715 -1.2153064707 0 -1.280350578 1.3286823083 -0.0044493558 0 -1.6222861197 3.5703700562 -1.0356210646 0 -3.4712198061 1.9013344673 -1.2671768615 0 -1.3357008289 1.585968748 -2.5418111177 0 -1.2942825136 -0.1917530618 -0.0424633708 0 -0.2414573363 -1.020533085 0.0104293815 0 1.1858379924 -0.6667293547 -0.0365944774 0 -3.0879628508 -1.79248747 -0.7958100614 0 2.0810685438 -1.1860751058 0.9146529866 0 1.7300742625 0.1494392606 -1.0378293522 0 -4.5666343838 -1.195653022 0.5670405751 0 3.4390979123 -0.8890663342 0.8935106866 0 3.0830055995 0.4622679791 -1.0842835976 0 3.9273799963 -0.0596810805 -0.1101724331 0 -0.2295553835 1.624211171 0.0065293222 0 -2.0435884133 4.1503458256 -1.8618115813 0 -2.0385208665 3.9441275274 -0.0990400624 0 -0.5415480542 3.7449574311 -1.0189615738 0 -3.8834214988 2.5693868927 -2.0287919989 0 -3.9340723382 2.1592680491 -0.3136366223 0 -3.7698646101 0.8853808154 -1.5313509253 0 -1.462098615 0.5081661421 -2.6809769987 0 -0.269557618 1.8202705178 -2.6040360757 0 -1.823719587 2.0877855468 -3.3817444009 0 -0.4526316475 -2.0747492345 0.1637970704 0 -2.6106676017 1.2781076034 1.4357482531 0 -2.5178925851 -2.2506038526 -1.588450645 0 1.0755742168 0.5239390377 -1.81119065 0 -5.5034255028 -1.1396188375 1.0995908178 0 4.099523596 -1.2930373189 1.6480171944 0 3.4794805105 1.0920469092 -1.8696608267