Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF1 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3548,-2.2796,-1.3724;5.4626,.6505,.4337;-1.9467,2.1199,1.2106;-2.6382,-.7043,.6113;-3.6618,-.0888,1.2183;-4.339,-2.0353,.35;-1.7124,1.7231,-1.224;-1.2969,1.3608,.2292;-1.354,3.1981,-1.4316;-3.2042,1.5443,-1.5111;-.8973,.8758,-2.2019;-1.3519,-.1191,.5465;-.3026,-.9195,.7299;1.1063,-.5086,.6471;-3.0686,-1.8682,.0931;1.9699,-1.097,-.2732;1.6408,.4423,1.5141;-4.6569,-.9224,1.04;3.3082,-.7501,-.3513;2.9737,.8087,1.4573;3.7993,.2073,.5205;-.2414,1.6371,.2925;-1.9026,3.8456,-.7488;-.2873,3.3749,-1.2759;-1.5911,3.5067,-2.4514;-3.5188,.5007,-1.521;-3.4326,1.9464,-2.5;-3.8277,2.0834,-.7974;-1.1483,-.1848,-2.1473;.176,.9699,-2.0208;-1.0834,1.1992,-3.2274;-.4761,-1.9681,.9522;-2.8096,1.7214,1.3898;-2.4308,-2.5288,-.4734;.9921,.8989,2.2506;-5.6448,-.7195,1.4217;3.9539,-1.2162,-1.0817;3.3675,1.5496,2.1383; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508832/Gau-78056.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508832/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/gas/CONF1/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 CONF1 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 1.7277 1.7235 1.4006 0.9673 1.3398 1.4146 1.3448 1.3102 1.3068 1.3475 1.5543 1.532 1.5297 1.5293 1.5145 1.0929 1.0892 1.0924 1.0915 1.09 1.0917 1.0903 1.0913 1.0926 1.0912 1.3325 1.4699 1.0859 1.3925 1.3934 1.079 1.3847 1.3835 1.0825 1.0783 1.3849 1.0806 1.386 1.0806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 108.6881 121.6964 109.124 129.1548 103.081 102.966 106.7731 114.1371 109.0412 108.3771 108.7932 109.5717 113.8784 111.4646 105.6917 114.4518 104.6806 105.6636 111.6892 111.4068 110.364 107.8332 107.9498 107.4244 113.2758 109.3268 112.1531 106.5022 108.315 106.9271 112.5745 111.7046 110.2324 107.5437 107.214 107.3203 116.5443 117.4704 125.9547 125.394 118.8426 115.7614 120.9006 121.5608 117.4951 110.2474 122.8875 126.8414 119.2692 118.6644 122.0592 121.6534 118.7711 119.5751 114.58 121.86 123.56 118.7127 120.5032 120.7837 119.1261 120.4513 120.4215 119.2269 119.8258 120.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 83.4354 -47.9006 -162.2186 178.7304 0.3867 -42.5204 139.3681 135.4615 -42.65 -0.3846 177.9564 -178.5673 -0.2263 -0.2777 179.6938 0.1995 -178.0597 0.055 -179.9159 60.1967 -169.9442 -54.7475 -59.5313 70.3278 -174.4756 177.5819 -52.559 62.6376 -61.8651 58.7938 178.0419 61.5137 -177.8274 -58.5793 -179.4138 -58.7549 60.4933 -69.0951 172.314 53.8944 172.0832 53.4922 -64.9274 53.5027 -65.0882 176.4922 67.2769 -53.8434 -173.0663 -176.624 62.2557 -56.9672 -58.3018 -179.4221 61.3549 61.8106 -120.2594 -69.2313 108.6987 176.146 -5.924 177.4452 -2.025 -0.4676 -179.9379 -120.3846 62.075 59.1001 -118.4402 2.4872 -178.5025 -179.8754 -0.8651 178.5438 -1.2161 0.923 -178.8369 179.3692 -0.4033 0.3531 -179.4193 -0.4721 179.9041 179.2859 -0.3379 -179.9297 0.1334 -0.1579 179.9052 179.9889 -0.0747 -0.3872 179.5493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1979.7806530745 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= 1.45D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.53D-07 NBFU= 577 Berny optimization. local minimum Step number 18 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00360 0.00370 0.00517 0.00674 0.00908 0.01455 0.01797 0.01858 0.02007 0.02098 0.02189 0.02218 0.02248 0.02272 0.02280 0.02288 0.02289 0.02294 0.02586 0.02605 0.02716 0.02723 0.03590 0.04731 0.04999 0.05178 0.05319 0.05435 0.05518 0.05593 0.05600 0.05677 0.06036 0.06291 0.07142 0.08377 0.14565 0.15052 0.15303 0.15789 0.15952 0.15982 0.15998 0.16000 0.16000 0.16000 0.16000 0.16003 0.16018 0.16025 0.16077 0.16144 0.16183 0.16615 0.18813 0.19123 0.22161 0.22367 0.23159 0.24043 0.24565 0.24906 0.24996 0.25067 0.25996 0.27521 0.28118 0.29260 0.29592 0.29871 0.30892 0.32477 0.32955 0.34466 0.34525 0.34562 0.34635 0.34651 0.34689 0.34743 0.34820 0.34962 0.35160 0.35292 0.35576 0.35705 0.35883 0.35918 0.36110 0.36346 0.37778 0.41953 0.42749 0.43254 0.43809 0.47220 0.47680 0.47941 0.48160 0.50196 0.51151 0.53527 0.54414 0.55113 0.59898 0.60522 0.69383 -6.86729915e-10 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 3.32465 3.31486 2.69069 1.83466 2.57717 2.69922 2.56357 2.49752 2.49193 2.57107 2.95974 2.91224 2.90640 2.90791 2.87151 2.05904 2.06221 2.06888 2.06680 2.06260 2.06695 2.06321 2.06539 2.06851 2.06615 2.52805 2.78738 2.05272 2.64766 2.65017 2.03810 2.62823 2.62581 2.04769 2.03902 2.62741 2.04287 2.63031 2.04452 1.88777 2.12280 1.90063 2.25877 1.79584 1.79908 1.85676 1.97544 1.90350 1.89836 1.90753 1.92044 1.97379 1.94518 1.83612 2.00235 1.83500 1.85538 1.93333 1.93953 1.92448 1.88663 1.89605 1.88229 1.96490 1.91081 1.94118 1.87197 1.89134 1.88050 1.95528 1.94403 1.92178 1.87890 1.88033 1.88063 2.02688 2.05146 2.20332 2.19794 2.06594 2.01883 2.11410 2.12285 2.04556 1.92693 2.13974 2.21619 2.08886 2.05984 2.13434 2.12563 2.07049 2.08702 2.00227 2.12462 2.15630 2.06827 2.10474 2.11016 2.07674 2.10782 2.09860 2.07822 2.08926 2.11570 1.51160 -0.77478 -2.77832 3.10609 0.00804 -0.77228 2.42484 2.31597 -0.77010 -0.00848 3.10732 -3.10207 0.01374 -0.00531 3.13518 0.00489 -3.10950 0.00041 -3.14005 1.05177 -2.97391 -0.94217 -1.03196 1.22555 -3.02590 3.10730 -0.91838 1.11336 -1.03826 1.05926 -3.13769 1.09504 -3.09062 -1.00439 -3.09112 -0.99359 1.09264 -1.18968 3.01304 0.93683 3.03385 0.95338 -1.12283 0.94484 -1.13564 3.07134 1.17433 -0.93138 -3.01666 -3.08560 1.09186 -0.99342 -1.00218 -3.10789 1.09001 1.07185 -2.13080 -1.19974 1.88080 3.06343 -0.13921 3.09036 -0.01651 0.01059 -3.09629 -2.15744 1.02499 0.95026 -2.15050 0.04113 -3.11883 -3.13955 -0.01633 3.11868 -0.01293 0.01639 -3.11521 3.12971 -0.00655 0.00619 -3.13006 -0.00641 -3.14123 3.12510 -0.00972 -3.14033 0.00458 -0.00409 3.14082 3.14047 -0.00447 -0.00786 3.13039 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00006 0.00009 0.00005 0.00009 0.00005 0.00008 0.00003 0.00001 -0.00000 -0.00002 -0.00006 -0.00007 -0.00004 -0.00005 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00005 0.00003 0.00009 -0.00000 0.00005 -0.00004 -0.00003 0.00004 -0.00010 -0.00001 0.00009 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00005 0.00008 0.00005 0.00008 0.00005 0.00008 0.00003 0.00001 -0.00000 -0.00002 -0.00007 -0.00008 -0.00005 -0.00006 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 3.32466 3.31486 2.69070 1.83466 2.57717 2.69922 2.56356 2.49753 2.49193 2.57106 2.95974 2.91224 2.90640 2.90791 2.87150 2.05905 2.06221 2.06888 2.06680 2.06260 2.06695 2.06321 2.06539 2.06851 2.06616 2.52805 2.78738 2.05272 2.64766 2.65017 2.03810 2.62823 2.62581 2.04769 2.03902 2.62741 2.04287 2.63030 2.04452 1.88778 2.12279 1.90063 2.25878 1.79583 1.79908 1.85676 1.97545 1.90350 1.89835 1.90753 1.92044 1.97380 1.94517 1.83612 2.00235 1.83500 1.85539 1.93333 1.93953 1.92448 1.88663 1.89605 1.88229 1.96490 1.91081 1.94118 1.87197 1.89135 1.88050 1.95529 1.94403 1.92178 1.87891 1.88033 1.88063 2.02687 2.05147 2.20332 2.19793 2.06594 2.01884 2.11410 2.12284 2.04556 1.92692 2.13974 2.21619 2.08886 2.05984 2.13435 2.12563 2.07049 2.08702 2.00227 2.12461 2.15630 2.06827 2.10474 2.11016 2.07674 2.10782 2.09861 2.07822 2.08926 2.11570 1.51158 -0.77480 -2.77834 3.10609 0.00801 -0.77227 2.42482 2.31602 -0.77007 -0.00839 3.10732 -3.10202 0.01369 -0.00535 3.13521 0.00479 -3.10951 0.00050 -3.14004 1.05179 -2.97390 -0.94216 -1.03194 1.22555 -3.02589 3.10731 -0.91838 1.11336 -1.03826 1.05927 -3.13769 1.09505 -3.09061 -1.00438 -3.09111 -0.99359 1.09264 -1.18968 3.01304 0.93684 3.03385 0.95338 -1.12282 0.94484 -1.13563 3.07136 1.17435 -0.93137 -3.01665 -3.08559 1.09187 -0.99340 -1.00217 -3.10789 1.09001 1.07190 -2.13072 -1.19969 1.88088 3.06348 -0.13913 3.09039 -0.01650 0.01059 -3.09631 -2.15751 1.02491 0.95020 -2.15056 0.04113 -3.11883 -3.13955 -0.01632 3.11868 -0.01292 0.01638 -3.11522 3.12970 -0.00655 0.00619 -3.13006 -0.00641 -3.14123 3.12510 -0.00972 -3.14033 0.00458 -0.00409 3.14082 3.14046 -0.00447 -0.00786 3.13039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000298 0.000088 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.587356e-10 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 1.7593 1.7541 1.4239 0.9709 1.3638 1.4284 1.3566 1.3216 1.3187 1.3605 1.5662 1.5411 1.538 1.5388 1.5195 1.0896 1.0913 1.0948 1.0937 1.0915 1.0938 1.0918 1.093 1.0946 1.0934 1.3378 1.475 1.0863 1.4011 1.4024 1.0785 1.3908 1.3895 1.0836 1.079 1.3904 1.081 1.3919 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.1613 121.6272 108.8979 129.4182 102.8939 103.0795 106.3845 113.1842 109.0624 108.7678 109.2934 110.033 113.0896 111.4507 105.2019 114.7261 105.1377 106.3057 110.7718 111.1268 110.2646 108.0962 108.6356 107.8474 112.5804 109.4814 111.2213 107.2562 108.366 107.7448 112.0294 111.3849 110.1098 107.6532 107.7348 107.7524 116.1317 117.5402 126.2409 125.9327 118.3694 115.6706 121.1288 121.6301 117.2019 110.4048 122.5983 126.9781 119.6828 118.0203 122.2888 121.7898 118.6301 119.5776 114.7216 121.7317 123.5467 118.5034 120.5928 120.9031 118.9883 120.7694 120.2412 119.0733 119.706 121.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 86.6081 -44.3917 -159.186 177.9657 0.4609 -44.2486 138.9331 132.6951 -44.1233 -0.4859 178.0365 -177.7355 0.787 -0.3043 179.6324 0.2803 -178.1615 0.0236 -179.9118 60.2621 -170.3924 -53.9825 -59.1268 70.2187 -173.3714 178.0352 -52.6193 63.7906 -59.488 60.6914 -179.7765 62.7411 -177.0795 -57.5474 -177.108 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0495997735 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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3.485074 1.094610 3.192907 3.379505 3.208220 4.802950 3.330686 3.840929 6.058367 4.027865 4.460540 4.527353 2.472061 3.776735 2.566529 3.172364 3.767074 3.798870 4.337975 1.765881 0.000000 4.794366 7.588973 4.642608 4.581826 5.352206 5.822327 2.172619 3.485434 2.723023 2.780485 1.093362 4.033906 4.576441 4.796200 4.931302 4.915270 5.512175 5.991068 5.686496 6.213243 6.277435 3.676533 3.745397 3.027113 2.531530 3.091608 2.606696 3.797049 1.765791 1.767324 0.000000 2.951961 6.560962 4.392225 2.533548 3.736818 3.950953 4.462115 3.511522 5.770271 5.069764 4.262248 2.085804 1.086253 2.178026 2.760748 2.856519 3.294411 4.349099 4.184583 4.494756 4.835636 3.697848 6.205339 5.811962 6.562960 4.588801 5.983681 5.518451 3.622010 4.220797 5.274864 0.000000 6.495622 8.477343 0.970859 2.539342 1.992001 4.182283 2.871992 1.957465 3.540279 2.949451 4.194239 2.488951 3.703301 4.591194 3.816508 5.845984 4.644065 3.238710 6.887279 5.883986 6.884410 2.796212 3.155512 4.078839 4.434952 3.220279 3.968382 2.434400 4.368786 4.623075 5.000120 4.385694 0.000000 3.944137 8.633871 4.984049 2.140087 3.239583 2.147795 4.355431 4.113391 5.894072 4.221778 4.092498 2.851302 2.964483 4.261797 1.078514 4.673214 5.464371 3.155645 6.055247 6.689521 6.923792 4.790890 6.370101 6.327830 6.391433 3.308404 4.947433 4.782136 3.123141 4.616761 4.799637 2.513604 4.644971 0.000000 4.881389 4.869134 3.354997 4.310567 4.895314 6.434467 4.443755 3.052304 4.885670 5.639704 4.802005 3.057752 2.712383 2.144108 5.412425 3.375097 1.083589 6.107014 3.869589 2.142739 3.379253 2.372188 5.017437 4.452605 5.927094 5.844380 6.547907 5.771789 4.983011 4.298709 5.828002 3.524415 3.969968 5.603836 0.000000 7.781527 11.334153 4.680927 3.140164 2.100236 2.153569 5.362792 4.997846 6.498782 4.435473 6.222606 4.460342 5.435209 6.851623 3.139241 7.875339 7.434966 1.079002 9.198941 8.817157 9.600208 6.031618 6.292770 7.301913 7.027055 3.817958 5.215022 4.005174 5.799417 7.007630 6.830562 5.377883 3.744705 4.168021 6.933758 0.000000 2.836651 2.862745 7.265118 6.876229 8.110540 8.516384 6.489846 6.076130 7.047571 7.784807 5.504313 5.707585 4.656990 3.421410 7.200229 2.152524 3.867137 8.946114 1.081042 3.405670 2.155377 5.367112 7.851046 6.388012 7.587040 7.748925 8.282257 8.537958 5.399754 4.576106 6.101017 4.924629 7.849708 6.590877 4.950623 10.006381 0.000000 5.616628 2.867212 5.471029 6.628550 7.324333 8.755181 6.093473 5.048973 6.135156 7.520883 6.112299 5.265384 4.665007 3.419569 7.624730 3.857601 2.153941 8.532730 3.401769 1.081912 2.150533 4.054782 6.393028 5.317031 7.039965 7.853151 8.252155 7.774376 6.458724 5.250410 6.964409 5.393343 6.250149 7.609368 2.477919 9.388804 4.296608 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,-2.354,1.476;-5.5941,.6426,-.3335;1.9161,1.9986,-1.3828;2.5557,-.8203,-.6449;3.5859,-.2565,-1.3382;4.2758,-2.1449,-.3088;1.7117,1.7263,1.0898;1.2489,1.292,-.3421;1.3901,3.2284,1.2137;3.2173,1.5214,1.3277;.9011,.9446,2.1385;1.2668,-.2073,-.5884;.1975,-1.0049,-.6898;-1.2117,-.5798,-.5943;3.0015,-1.9464,-.0339;-2.0786,-1.1517,.346;-1.7528,.3746,-1.4679;4.5868,-1.0882,-1.1074;-3.4178,-.7882,.4394;-3.0866,.7579,-1.3982;-3.9076,.1715,-.4393;.2062,1.6008,-.41;1.914,3.8009,.4465;.3167,3.4126,1.1018;1.6935,3.601,2.1962;3.4966,.4667,1.3608;3.498,1.9617,2.2888;3.8101,2.01,.5519;1.1377,-.1224,2.1276;-.1754,1.0477,1.969;1.1185,1.3237,3.1407;.3594,-2.0705,-.825;2.7434,1.5318,-1.5834;2.373,-2.5508,.6009;-1.1088,.8137,-2.2207;5.5671,-.9271,-1.5283;-4.06,-1.2398,1.1826;-3.4869,1.4957,-2.0808; 0.4470929 0.1487815 0.1344297 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. 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= 1.54D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.89D-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 -4.01978031e-01 -7.15481545e-02 1.98712707e-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 -0.004027634 -0.010349591 -0.009871131 0.014136296 0.003768322 -0.000720340 -0.003921274 0.009770901 0.008216049 0.010963030 0.000268990 -0.003247842 -0.004443630 0.016478791 0.009737610 -0.010495649 -0.011009970 -0.003087947 -0.000859418 0.001019301 -0.002439156 0.008977453 -0.005238106 -0.005731428 0.001237916 0.005181249 -0.000792093 -0.005168833 -0.000620514 -0.001032376 0.002682675 -0.003014554 -0.003763756 0.004085666 0.001180774 0.001113008 0.001279990 -0.002222904 0.002358726 -0.003115212 -0.000780432 0.001443025 0.009710135 -0.010949215 -0.009227324 0.002689731 0.003624420 0.003240492 -0.002164927 0.003239149 0.003957411 -0.016488523 0.001335237 0.005253476 0.003290614 -0.002368163 -0.003576832 0.000409500 0.003682799 0.004069709 -0.006084290 -0.001611122 0.000077882 -0.001609546 0.000309666 0.000475432 -0.000897028 -0.000079527 0.001901795 0.001699050 -0.000035730 0.000541327 -0.000467164 0.000085154 -0.001668084 0.000398563 -0.001752025 0.001312592 0.000053027 0.000688864 -0.001644344 0.000128037 0.000350868 0.001913631 -0.000411310 -0.001038622 0.000840724 0.001326645 0.000060158 0.000759776 -0.000443235 0.000787270 -0.001415556 -0.000333000 -0.000498500 -0.000878393 -0.002346348 -0.001718948 0.000853999 0.000175894 0.000477036 0.000198877 -0.000626714 0.000315396 0.000501788 -0.000551562 0.000217089 0.000283878 0.000340945 -0.000219776 -0.000394749 0.000870131 0.000666262 0.000440146 0.016488523 0.004644492 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1741.99823368226 -1741.99864936158 -0.000415679317 -1741.99864808864 0.000001272936 -1741.99865435201 -0.000006263367 -1741.99865479236 -0.000000440348 -1741.99865488023 -0.000000087870 -1741.99865488844 -0.000000008213 -1741.99865488931 -0.000000000869 -1741.99865488960 -0.000000000295 -1741.99865488938 0.000000000218 -1741.99865488938 0.000000000005 -1741.99865488933 0.000000000050 -1741.99865489 12 1.736331318650e+03 -8.023845273644e+03 2.582274642382e+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) PT211536.900S Mon Jul 5 13:24:07 2021 Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.337452 0.419177 -0.137093 0.151930 0.005191 -0.115636 0.607267 -0.340876 -0.507057 -0.622349 -0.579547 -0.840885 -0.971373 0.629510 -0.021247 0.219119 -0.362331 -0.058083 -0.435520 -0.606431 0.540900 0.145311 0.168971 0.132396 0.140946 0.144294 0.148563 0.164266 0.152136 0.151889 0.150466 0.168724 0.245335 0.156749 0.159208 0.140412 0.166054 0.152165 -0.00000 -101.57722 -101.57227 -19.12245 -14.42991 -14.36568 -14.32887 -10.26852 -10.26543 -10.26319 -10.25285 -10.24330 -10.24234 -10.22728 -10.21714 -10.21511 -10.21399 -10.21134 -10.19461 -10.16627 -10.16137 -10.15851 -9.49194 -9.48680 -7.25650 -7.25148 -7.24681 -7.24639 -7.24162 -7.24123 -1.10984 -1.03066 -0.93855 -0.93190 -0.89663 -0.88052 -0.85389 -0.82973 -0.81119 -0.77572 -0.75866 -0.70302 -0.69496 -0.69229 -0.67376 -0.65355 -0.64719 -0.62100 -0.60111 -0.56601 -0.55056 -0.54462 -0.52043 -0.50970 -0.49954 -0.48908 -0.47960 -0.47447 -0.46409 -0.46174 -0.45746 -0.44598 -0.44087 -0.43198 -0.42105 -0.40583 -0.40109 -0.39671 -0.38577 -0.38462 -0.37940 -0.37253 -0.37169 -0.35499 -0.34792 -0.34289 -0.33847 -0.33622 -0.33378 -0.32016 -0.30576 -0.30509 -0.28973 -0.28459 -0.27881 -0.25903 -0.06812 -0.05218 -0.03976 -0.02159 -0.00882 -0.00595 0.00513 0.00614 0.01192 0.01546 0.01719 0.02456 0.03045 0.03315 0.03646 0.03769 0.04361 0.04625 0.04884 0.05296 0.06037 0.06386 0.06680 0.07051 0.07373 0.07832 0.07896 0.08275 0.09127 0.09345 0.09756 0.09962 0.10162 0.10561 0.10988 0.11215 0.11413 0.11628 0.12166 0.12681 0.12797 0.13125 0.13544 0.13736 0.13992 0.14491 0.14849 0.15118 0.15213 0.15698 0.15774 0.16247 0.16625 0.16778 0.17182 0.17402 0.17714 0.17898 0.18559 0.19114 0.19314 0.19459 0.19674 0.19995 0.20087 0.20225 0.20632 0.20738 0.21012 0.21175 0.21776 0.22087 0.22510 0.22558 0.22874 0.23101 0.23106 0.23447 0.23845 0.24033 0.24422 0.24741 0.25168 0.25316 0.25708 0.26258 0.26616 0.26684 0.26932 0.27250 0.27533 0.27756 0.27984 0.28273 0.28656 0.28993 0.29453 0.30029 0.30559 0.30850 0.31104 0.31473 0.32052 0.32387 0.32684 0.32941 0.33397 0.33994 0.35101 0.35532 0.35677 0.36678 0.37447 0.38192 0.38921 0.39874 0.40911 0.41154 0.41487 0.41788 0.42388 0.42715 0.43786 0.44255 0.45063 0.45426 0.46005 0.46933 0.47253 0.47860 0.48903 0.49254 0.50150 0.50762 0.51395 0.52229 0.53438 0.54229 0.54580 0.55574 0.56200 0.56559 0.57307 0.57615 0.58092 0.58621 0.59222 0.59333 0.59858 0.60620 0.61260 0.62092 0.62208 0.62524 0.63684 0.64262 0.64582 0.64944 0.65440 0.65598 0.66041 0.67014 0.67585 0.67992 0.68653 0.69037 0.69580 0.70357 0.70704 0.71105 0.71697 0.72483 0.72955 0.73211 0.73967 0.74326 0.75188 0.75687 0.76665 0.77381 0.77416 0.78778 0.80327 0.80598 0.81173 0.82043 0.82911 0.83519 0.84066 0.84450 0.84958 0.85427 0.85834 0.86480 0.86930 0.87456 0.88656 0.88762 0.89301 0.89451 0.90346 0.91397 0.91870 0.92145 0.92587 0.93259 0.94676 0.95419 0.95615 0.96515 0.96702 0.97327 0.97825 0.99864 1.00093 1.01547 1.02303 1.02994 1.04498 1.05239 1.06054 1.06856 1.07800 1.09301 1.10122 1.10765 1.12328 1.13483 1.14114 1.15511 1.17338 1.17795 1.18279 1.19653 1.20497 1.22391 1.23741 1.24029 1.25040 1.25741 1.27541 1.28490 1.30577 1.30810 1.31062 1.33343 1.33798 1.35924 1.36661 1.38371 1.40703 1.41706 1.43019 1.45089 1.45602 1.46694 1.47413 1.48253 1.49965 1.50525 1.51858 1.52022 1.52892 1.53864 1.54582 1.55179 1.55403 1.55686 1.57393 1.57791 1.59401 1.59720 1.60508 1.61258 1.62081 1.63726 1.64522 1.65480 1.65908 1.66616 1.67824 1.68372 1.68930 1.70147 1.71035 1.72226 1.72761 1.74472 1.75115 1.75430 1.76305 1.77266 1.78336 1.78871 1.79950 1.81274 1.81982 1.83007 1.84019 1.85052 1.85549 1.85913 1.87397 1.88800 1.89903 1.90074 1.91451 1.91814 1.93576 1.94430 1.95573 1.96184 1.97439 1.99009 1.99938 2.01160 2.01652 2.03519 2.04247 2.05165 2.05861 2.08013 2.10682 2.11379 2.12308 2.12938 2.15140 2.16028 2.17706 2.18498 2.19903 2.23644 2.23935 2.25140 2.25890 2.26803 2.27675 2.29780 2.30943 2.31478 2.33397 2.34188 2.36252 2.37323 2.38285 2.40061 2.40925 2.42077 2.44156 2.44427 2.45753 2.46340 2.47768 2.48274 2.50751 2.51814 2.53343 2.53661 2.54329 2.54782 2.55322 2.55434 2.56321 2.56994 2.58380 2.58958 2.59275 2.60556 2.61421 2.63346 2.64851 2.65228 2.67273 2.67663 2.68319 2.69806 2.70738 2.72419 2.73464 2.74821 2.75361 2.75862 2.76810 2.77658 2.77946 2.79932 2.80770 2.81714 2.82347 2.82877 2.83573 2.84307 2.86255 2.86498 2.88700 2.90789 2.91161 2.93148 2.94082 2.95552 2.99492 3.00872 3.03168 3.03895 3.05446 3.06079 3.08699 3.10806 3.11766 3.12710 3.14282 3.15060 3.17578 3.17738 3.21227 3.23032 3.25219 3.26467 3.29168 3.31470 3.33350 3.33836 3.45213 3.46962 3.52447 3.53372 3.55608 3.61999 3.62540 3.67219 3.69396 3.72574 3.77406 3.78289 3.79676 3.79952 3.81761 3.82790 3.83581 3.85673 3.87389 3.89678 3.91340 3.92827 4.00152 4.03927 4.06042 4.11673 4.13525 4.19182 4.24808 4.29475 4.30601 4.41089 4.47207 4.66196 4.79953 4.81161 5.14166 5.20750 5.41712 5.44187 5.69651 9.76498 9.80544 23.47462 23.71831 23.79922 23.82931 23.86676 23.91472 23.92261 23.93311 23.98204 23.98921 23.99615 24.00948 24.05110 24.12880 24.23013 25.82237 25.93669 26.09958 26.28022 26.57830 26.73221 35.48492 35.52398 35.68675 49.97418 215.75586 215.80459 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371890 0.431091 -0.157499 0.158692 -0.014288 -0.116027 0.596574 -0.308459 -0.516874 -0.629371 -0.574638 -0.861755 -0.966886 0.675456 -0.026181 0.230171 -0.364705 -0.059771 -0.519273 -0.635821 0.574797 0.143519 0.172132 0.132109 0.140892 0.144038 0.148511 0.165641 0.150366 0.151304 0.150972 0.170381 0.249830 0.159929 0.164198 0.145219 0.169160 0.154676 -0.00000 -3.98774059e-01 -8.78577690e-02 1.94280749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0136 -0.2233 0.4938 1.1494 -147.8821 -146.4322 -139.9072 3.6335 1.0320 1.9341 -3.1416 -1.6917 4.8333 3.6335 1.0320 1.9341 11.1448 -2.2640 2.8864 -31.4884 33.6825 -13.1611 -6.0367 -0.4343 8.7820 15.7560 -7705.1169 -2190.1011 -1196.8832 212.2083 -222.1829 53.7083 -25.2740 0.4555 -27.6122 -1772.2267 -1433.7854 -546.3735 -15.7239 22.9531 -18.6454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1741.9986549 2.947E-9 1.676E-6 -2.4459729,-1.32894,3.7749129,-2.6118802,0.7298713,-1.2550383 C01 [X(C15H17Cl2N3O1)] 0.4023931 -0.1030466 -0.1787343 -0.000000011 0.000000408 -0.000001344 0.000000922 -0.000000293 0.000001812 -0.000001787 -0.000003809 0.000002776 -0.000004945 0.000000277 -0.000005345 0.000000821 0.000002706 -0.000000180 -0.000002382 0.000003395 -0.000006328 0.000001154 -0.000000848 0.000000853 0.000001080 -0.000001775 -0.000000695 -0.000000018 -0.000000822 0.000001086 0.000001919 0.000000439 -0.000000043 -0.000000123 0.000001940 0.000001226 0.000000800 0.000002226 -0.000000331 0.000000983 -0.000001170 -0.000000818 -0.000000940 -0.000001479 -0.000000236 0.000003694 -0.000003612 0.000002572 -0.000000261 0.000001338 0.000001171 -0.000001504 -0.000000592 0.000000445 0.000001188 -0.000004753 -0.000000288 0.000000533 -0.000001369 -0.000000738 0.000000809 -0.000001222 0.000001312 -0.000002268 -0.000000317 0.000002017 0.000000159 0.000000147 0.000000545 0.000000016 0.000000986 0.000001736 0.000000842 0.000000805 0.000001813 0.000000669 0.000002003 0.000001661 0.000000079 0.000000799 -0.000001076 0.000000451 0.000001590 0.000000163 -0.000000635 0.000001064 -0.000000153 0.000000614 0.000001239 -0.000001023 0.000000513 0.000001141 0.000000604 0.000000780 0.000002028 -0.000000204 -0.000000365 -0.000000595 -0.000001670 -0.000000236 0.000000656 0.000000860 -0.000000307 0.000000295 -0.000002819 -0.000000740 -0.000001554 0.000000677 -0.000000768 -0.000000210 -0.000002280 0.000000097 0.000000422 0.000000388 -0.000000835 -0.000001485 0.000001856 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.41,-2.4005,-1.3192;5.5297,.635,.4394;-1.9853,2.1396,1.2161;-2.6451,-.7061,.6106;-3.6849,-.0934,1.2457;-4.3744,-2.0248,.2989;-1.7208,1.7343,-1.2324;-1.3014,1.3706,.2321;-1.3751,3.2236,-1.4264;-3.2225,1.5362,-1.4991;-.8944,.8881,-2.2167;-1.3467,-.1133,.5562;-.2917,-.9179,.7278;1.1253,-.5163,.6476;-3.0907,-1.8572,.0479;2.0082,-1.1481,-.2381;1.657,.4761,1.4839;-4.691,-.9235,1.0324;3.3543,-.807,-.3148;2.9974,.8381,1.4296;3.8347,.1916,.525;-.2566,1.6693,.3114;-1.9106,3.8424,-.7046;-.3025,3.3999,-1.2959;-1.6478,3.5475,-2.4348;-3.5157,.4849,-1.4842;-3.472,1.9286,-2.4891;-3.8282,2.0727,-.7661;-1.1462,-.1737,-2.1561;.1786,.9863,-2.0243;-1.0805,1.2164,-3.2429;-.472,-1.9727,.9144;-2.8239,1.6945,1.419;-2.4545,-2.5022,-.5373;.9999,.9624,2.1952;-5.6796,-.7279,1.4181;4.0091,-1.3053,-1.0159;3.3902,1.6059,2.0829; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF1 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.41,-2.4005,-1.3192;5.5297,.635,.4394;-1.9853,2.1396,1.2161;-2.6451,-.7061,.6106;-3.6849,-.0934,1.2457;-4.3744,-2.0248,.2989;-1.7208,1.7343,-1.2324;-1.3014,1.3706,.2321;-1.3751,3.2236,-1.4264;-3.2225,1.5362,-1.4991;-.8944,.8881,-2.2167;-1.3467,-.1133,.5562;-.2917,-.9179,.7278;1.1253,-.5163,.6476;-3.0907,-1.8572,.0479;2.0082,-1.1481,-.2381;1.657,.4761,1.4839;-4.691,-.9235,1.0324;3.3543,-.807,-.3148;2.9974,.8381,1.4296;3.8347,.1916,.525;-.2566,1.6693,.3114;-1.9106,3.8424,-.7046;-.3025,3.3999,-1.2959;-1.6478,3.5475,-2.4348;-3.5157,.4849,-1.4842;-3.472,1.9286,-2.4891;-3.8282,2.0727,-.7661;-1.1462,-.1737,-2.1561;.1786,.9863,-2.0243;-1.0805,1.2164,-3.2429;-.472,-1.9727,.9144;-2.8239,1.6945,1.419;-2.4545,-2.5022,-.5373;.9999,.9624,2.1952;-5.6796,-.7279,1.4181;4.0091,-1.3053,-1.0159;3.3902,1.6059,2.0829; Optimization diniconazole_E CONF1 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/CONF1/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 1.7593 1.7541 1.4239 0.9709 1.3638 1.4284 1.3566 1.3216 1.3187 1.3605 1.5662 1.5411 1.538 1.5388 1.5195 1.0896 1.0913 1.0948 1.0937 1.0915 1.0938 1.0918 1.093 1.0946 1.0934 1.3378 1.475 1.0863 1.4011 1.4024 1.0785 1.3908 1.3895 1.0836 1.079 1.3904 1.081 1.3919 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 108.1613 121.6272 108.8979 129.4182 102.8939 103.0795 106.3845 113.1842 109.0624 108.7678 109.2934 110.033 113.0896 111.4507 105.2019 114.7261 105.1377 106.3057 110.7718 111.1268 110.2646 108.0962 108.6356 107.8474 112.5804 109.4814 111.2213 107.2562 108.366 107.7448 112.0294 111.3849 110.1098 107.6532 107.7348 107.7524 116.1317 117.5402 126.2409 125.9327 118.3694 115.6706 121.1288 121.6301 117.2019 110.4048 122.5983 126.9781 119.6828 118.0203 122.2888 121.7898 118.6301 119.5776 114.7216 121.7317 123.5467 118.5034 120.5928 120.9031 118.9883 120.7694 120.2412 119.0733 119.706 121.2204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 86.6081 -44.3917 -159.186 177.9657 0.4609 -44.2486 138.9331 132.6951 -44.1233 -0.4859 178.0365 -177.7355 0.787 -0.3043 179.6324 0.2803 -178.1615 0.0236 -179.9118 60.2621 -170.3924 -53.9825 -59.1268 70.2187 -173.3714 178.0352 -52.6193 63.7906 -59.488 60.6914 -179.7765 62.7411 -177.0795 -57.5474 -177.108 -56.9287 62.6034 -68.1634 172.6343 53.6765 173.8267 54.6245 -64.3334 54.1351 -65.0672 175.975 67.2844 -53.3644 -172.8421 -176.7921 62.5591 -56.9186 -57.4204 -178.0692 62.453 61.4124 -122.0858 -68.7402 107.7616 175.5219 -7.9763 177.0646 -0.9462 0.6066 -177.4042 -123.6124 58.7275 54.4457 -123.2144 2.3568 -178.6958 -179.8832 -0.9358 178.6869 -0.7406 0.9389 -178.4886 179.319 -0.3753 0.3549 -179.3394 -0.3673 -179.9791 179.0549 -0.5569 -179.9277 0.2626 -0.2344 179.9559 179.9355 -0.2561 -0.4506 179.3579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00219 0.00358 0.00387 0.00466 0.00614 0.00660 0.00824 0.00953 0.01553 0.01706 0.01764 0.01875 0.02172 0.02257 0.02314 0.02448 0.02505 0.02710 0.02940 0.03009 0.03264 0.03437 0.03683 0.04473 0.04509 0.04539 0.04619 0.04660 0.04726 0.04740 0.04852 0.05219 0.05770 0.06235 0.07142 0.07181 0.07712 0.10823 0.11309 0.11602 0.11686 0.11895 0.11930 0.12327 0.12472 0.12540 0.13315 0.13926 0.14197 0.14484 0.14680 0.15490 0.15649 0.16072 0.16114 0.17615 0.17957 0.18183 0.18263 0.18590 0.19170 0.19493 0.20061 0.21938 0.22612 0.22882 0.25090 0.25164 0.25781 0.25871 0.27087 0.27354 0.27749 0.29805 0.31229 0.32616 0.32824 0.32927 0.33138 0.33156 0.33239 0.33317 0.33515 0.33914 0.34098 0.34314 0.34565 0.35219 0.35698 0.36220 0.36341 0.36498 0.37075 0.37189 0.37964 0.40375 0.40863 0.41785 0.43168 0.44478 0.46125 0.46666 0.48685 0.50412 0.50510 0.53654 0.60690 0.63004 Angle between quadratic step and forces= 69.09 degrees. 1 2 0.00010742 0.00000000 0.00000000 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 3.32465 3.31486 2.69069 1.83466 2.57717 2.69922 2.56357 2.49752 2.49193 2.57107 2.95974 2.91224 2.90640 2.90791 2.87151 2.05904 2.06221 2.06888 2.06680 2.06260 2.06695 2.06321 2.06539 2.06851 2.06615 2.52805 2.78738 2.05272 2.64766 2.65017 2.03810 2.62823 2.62581 2.04769 2.03902 2.62741 2.04287 2.63031 2.04452 1.88777 2.12280 1.90063 2.25877 1.79584 1.79908 1.85676 1.97544 1.90350 1.89836 1.90753 1.92044 1.97379 1.94518 1.83612 2.00235 1.83500 1.85538 1.93333 1.93953 1.92448 1.88663 1.89605 1.88229 1.96490 1.91081 1.94118 1.87197 1.89134 1.88050 1.95528 1.94403 1.92178 1.87890 1.88033 1.88063 2.02688 2.05146 2.20332 2.19794 2.06594 2.01883 2.11410 2.12285 2.04556 1.92693 2.13974 2.21619 2.08886 2.05984 2.13434 2.12563 2.07049 2.08702 2.00227 2.12462 2.15630 2.06827 2.10474 2.11016 2.07674 2.10782 2.09860 2.07822 2.08926 2.11570 1.51160 -0.77478 -2.77832 3.10609 0.00804 -0.77228 2.42484 2.31597 -0.77010 -0.00848 3.10732 -3.10207 0.01374 -0.00531 3.13518 0.00489 -3.10950 0.00041 -3.14005 1.05177 -2.97391 -0.94217 -1.03196 1.22555 -3.02590 3.10730 -0.91838 1.11336 -1.03826 1.05926 -3.13769 1.09504 -3.09062 -1.00439 -3.09112 -0.99359 1.09264 -1.18968 3.01304 0.93683 3.03385 0.95338 -1.12283 0.94484 -1.13564 3.07134 1.17433 -0.93138 -3.01666 -3.08560 1.09186 -0.99342 -1.00218 -3.10789 1.09001 1.07185 -2.13080 -1.19974 1.88080 3.06343 -0.13921 3.09036 -0.01651 0.01059 -3.09629 -2.15744 1.02499 0.95026 -2.15050 0.04113 -3.11883 -3.13955 -0.01633 3.11868 -0.01293 0.01639 -3.11521 3.12971 -0.00655 0.00619 -3.13006 -0.00641 -3.14123 3.12510 -0.00972 -3.14033 0.00458 -0.00409 3.14082 3.14047 -0.00447 -0.00786 3.13039 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00008 -0.00008 0.00003 -0.00002 -0.00002 -0.00004 0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00006 -0.00001 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00007 0.00010 0.00006 0.00008 0.00006 0.00009 0.00005 0.00002 0.00002 -0.00000 -0.00010 -0.00010 -0.00008 -0.00008 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00000 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 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00008 -0.00008 0.00003 -0.00002 -0.00002 -0.00004 0.00004 0.00002 0.00004 -0.00001 -0.00002 -0.00006 -0.00001 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00007 0.00010 0.00006 0.00008 0.00006 0.00009 0.00005 0.00002 0.00002 -0.00000 -0.00010 -0.00010 -0.00008 -0.00008 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 3.32466 3.31486 2.69070 1.83466 2.57717 2.69922 2.56356 2.49753 2.49193 2.57106 2.95974 2.91224 2.90640 2.90791 2.87150 2.05904 2.06221 2.06888 2.06680 2.06260 2.06695 2.06321 2.06539 2.06851 2.06616 2.52805 2.78737 2.05272 2.64766 2.65017 2.03810 2.62823 2.62581 2.04769 2.03902 2.62741 2.04287 2.63030 2.04452 1.88778 2.12278 1.90063 2.25878 1.79583 1.79908 1.85676 1.97545 1.90350 1.89835 1.90753 1.92043 1.97380 1.94517 1.83611 2.00235 1.83499 1.85539 1.93333 1.93953 1.92449 1.88663 1.89604 1.88229 1.96490 1.91081 1.94119 1.87197 1.89134 1.88049 1.95529 1.94403 1.92178 1.87890 1.88032 1.88063 2.02687 2.05147 2.20333 2.19794 2.06594 2.01883 2.11410 2.12284 2.04556 1.92692 2.13975 2.21618 2.08886 2.05984 2.13435 2.12563 2.07049 2.08702 2.00227 2.12461 2.15630 2.06827 2.10474 2.11016 2.07674 2.10782 2.09861 2.07822 2.08926 2.11570 1.51153 -0.77486 -2.77840 3.10612 0.00803 -0.77230 2.42480 2.31601 -0.77007 -0.00844 3.10732 -3.10209 0.01367 -0.00532 3.13520 0.00485 -3.10950 0.00045 -3.14005 1.05179 -2.97390 -0.94216 -1.03195 1.22555 -3.02589 3.10731 -0.91838 1.11337 -1.03825 1.05927 -3.13768 1.09506 -3.09059 -1.00436 -3.09110 -0.99358 1.09265 -1.18967 3.01305 0.93685 3.03385 0.95338 -1.12282 0.94484 -1.13562 3.07136 1.17437 -0.93136 -3.01664 -3.08558 1.09189 -0.99339 -1.00216 -3.10788 1.09002 1.07192 -2.13070 -1.19968 1.88088 3.06350 -0.13912 3.09041 -0.01649 0.01061 -3.09629 -2.15755 1.02489 0.95018 -2.15058 0.04115 -3.11882 -3.13954 -0.01633 3.11867 -0.01292 0.01638 -3.11521 3.12970 -0.00655 0.00619 -3.13006 -0.00641 -3.14123 3.12509 -0.00973 -3.14033 0.00459 -0.00409 3.14082 3.14046 -0.00447 -0.00786 3.13039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000397 0.000107 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.722919e-10 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 1.7593 1.7541 1.4239 0.9709 1.3638 1.4284 1.3566 1.3216 1.3187 1.3605 1.5662 1.5411 1.538 1.5388 1.5195 1.0896 1.0913 1.0948 1.0937 1.0915 1.0938 1.0918 1.093 1.0946 1.0934 1.3378 1.475 1.0863 1.4011 1.4024 1.0785 1.3908 1.3895 1.0836 1.079 1.3904 1.081 1.3919 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.1613 121.6272 108.8979 129.4182 102.8939 103.0795 106.3845 113.1842 109.0624 108.7678 109.2934 110.033 113.0896 111.4507 105.2019 114.7261 105.1377 106.3057 110.7718 111.1268 110.2646 108.0962 108.6356 107.8474 112.5804 109.4814 111.2213 107.2562 108.366 107.7448 112.0294 111.3849 110.1098 107.6532 107.7348 107.7524 116.1317 117.5402 126.2409 125.9327 118.3694 115.6706 121.1288 121.6301 117.2019 110.4048 122.5983 126.9781 119.6828 118.0203 122.2888 121.7898 118.6301 119.5776 114.7216 121.7317 123.5467 118.5034 120.5928 120.9031 118.9883 120.7694 120.2412 119.0733 119.706 121.2204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 86.6081 -44.3917 -159.186 177.9657 0.4609 -44.2486 138.9331 132.6951 -44.1233 -0.4859 178.0365 -177.7355 0.787 -0.3043 179.6324 0.2803 -178.1615 0.0236 -179.9118 60.2621 -170.3924 -53.9825 -59.1268 70.2187 -173.3714 178.0352 -52.6193 63.7906 -59.488 60.6914 -179.7765 62.7411 -177.0795 -57.5474 -177.108 -56.9287 62.6034 -68.1634 172.6343 53.6765 173.8267 54.6245 -64.3334 54.1351 -65.0672 175.975 67.2844 -53.3644 -172.8421 -176.7921 62.5591 -56.9186 -57.4204 -178.0692 62.453 61.4124 -122.0858 -68.7402 107.7616 175.5219 -7.9763 177.0646 -0.9462 0.6066 -177.4042 -123.6124 58.7275 54.4457 -123.2144 2.3568 -178.6958 -179.8832 -0.9358 178.6869 -0.7406 0.9389 -178.4886 179.319 -0.3753 0.3549 -179.3394 -0.3673 -179.9791 179.0549 -0.5569 -179.9277 0.2626 -0.2344 179.9559 179.9355 -0.2561 -0.4506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1963.2900459967 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 -0.0493882742 0.000000 5.411011 0.000000 6.210349 7.703382 0.000000 4.799883 8.285824 2.983242 0.000000 6.152981 9.278443 2.806414 1.363777 0.000000 6.018180 10.255973 4.887834 2.196951 2.258718 0.000000 5.187180 7.521549 2.495908 3.194750 3.652318 4.849464 0.000000 4.896891 6.873731 1.423853 2.502222 2.975183 4.579957 1.566226 0.000000 6.276832 7.606441 2.920709 4.604807 4.845420 6.286311 1.541089 2.487918 0.000000 6.081958 9.009503 3.044247 3.132390 3.225451 4.152128 1.537999 2.591366 2.503106 0.000000 4.114764 6.956213 3.813231 3.687786 4.553953 5.188769 1.538800 2.528882 2.511957 2.520874 0.000000 4.043232 6.917942 2.432861 1.428366 2.437850 3.589852 2.598658 1.519537 3.881544 3.234816 2.982720 0.000000 3.046989 6.031874 3.529123 2.365785 3.530094 4.251739 3.594297 2.549939 4.792263 4.423911 3.506426 1.337785 0.000000 2.738535 4.557132 4.129470 3.775343 4.865648 5.713465 4.086555 3.101884 4.953740 5.265372 3.775684 2.506253 1.475019 0.000000 4.735031 8.981975 4.308257 1.356581 2.213281 1.318671 4.051560 3.695152 5.561602 3.731735 4.181988 2.518198 3.029672 4.464580 0.000000 1.759330 4.004924 5.373195 4.750634 5.977041 6.464840 4.816897 4.185464 5.654179 6.012945 4.060337 3.599536 2.505085 1.401083 5.155911 0.000000 4.024018 4.014238 4.013101 4.546177 5.377416 6.635923 4.513402 3.334519 5.021125 5.816458 4.513732 3.198379 2.512390 1.402411 5.481474 2.392950 0.000000 6.703274 10.355839 4.091087 2.100239 1.321632 1.360549 4.584241 4.170426 5.851415 3.822943 5.315303 3.473872 4.409829 5.843237 2.098098 6.822301 6.516089 0.000000 2.707135 2.716690 6.287902 6.071207 7.245348 7.848101 5.749596 5.168851 6.312580 7.081532 4.954098 4.831073 3.793805 2.445246 6.540116 1.390801 2.786103 8.158190 0.000000 4.534801 2.726586 5.154255 5.907017 6.749414 7.988597 5.490980 4.494117 5.741548 6.910249 5.333331 4.531968 3.793988 2.439398 6.799916 2.775724 1.389519 7.897629 2.424189 0.000000 3.999881 1.754147 6.176107 6.542204 7.559408 8.506000 6.027603 5.277798 6.335786 7.463818 5.510592 5.190392 4.277757 2.802999 7.237829 2.390193 2.396406 8.613257 1.390364 1.391898 0.000000 4.690388 5.879376 2.007042 3.381848 3.966570 5.531976 2.128753 1.089600 2.585879 3.477418 2.721862 2.103789 2.620709 2.607536 4.531899 3.656309 2.541671 5.187158 4.422991 3.539687 4.355166 0.000000 7.097807 8.182574 2.567961 4.791441 4.737389 6.442155 2.181442 2.712671 1.091274 2.769695 3.470918 4.189930 5.228098 5.481168 5.868981 6.362363 5.371144 5.784594 7.034840 6.137486 6.917268 2.913850 0.000000 6.047972 6.683582 3.275789 5.097199 5.486722 6.967852 2.188559 2.729639 1.094804 3.470054 2.739948 4.106499 4.768503 4.599118 6.100602 5.209803 4.485009 6.585725 5.659764 4.987984 5.542989 2.362312 1.769654 0.000000 6.780414 8.261983 3.927560 5.325591 5.563510 6.779234 2.176857 3.459997 1.093703 2.720425 2.772634 4.736942 5.637436 5.805629 6.120221 6.343521 5.975882 6.424358 6.962599 6.622077 7.076715 3.606223 1.774780 1.768825 0.000000 5.710977 9.248868 3.517374 2.562124 2.795638 3.196170 2.201349 2.938215 3.476445 1.091480 2.751350 3.037411 4.153865 5.204363 2.830832 5.893421 5.963693 3.114201 7.087570 7.143866 7.625638 3.904958 3.802241 4.342480 3.711080 0.000000 6.629088 9.554130 3.997982 4.151316 4.252391 4.921033 2.164220 3.525358 2.683938 1.093781 2.793013 4.238020 5.344666 6.078799 4.573233 6.675789 6.648397 4.692665 7.668840 7.641919 8.092602 4.271931 3.047200 3.692503 2.439615 1.759540 0.000000 6.910472 9.544180 2.707455 3.319105 2.959728 4.268672 2.184747 2.806113 2.789021 1.091804 3.480609 3.561645 4.866424 5.765295 4.080512 6.686993 6.139955 3.599412 7.751503 7.275601 7.995352 3.752414 2.610217 3.804384 3.116755 1.770404 1.765311 0.000000 3.491898 7.208230 4.174619 3.191313 4.245421 4.458090 2.196389 2.848250 3.482295 2.768826 1.092958 2.720395 3.098498 3.624582 3.387168 3.818159 4.639963 4.826399 4.903723 5.572284 5.668404 3.205731 4.338297 3.771270 3.765219 2.549421 3.152825 3.764525 0.000000 3.672115 5.901462 4.063581 4.216627 5.175461 5.932442 2.189620 2.725690 2.788640 3.485074 1.094610 3.192907 3.379505 3.208220 4.802950 3.330686 3.840929 6.058367 4.027865 4.460540 4.527353 2.472061 3.776735 2.566529 3.172364 3.767074 3.798870 4.337975 1.765881 0.000000 4.794366 7.588973 4.642608 4.581826 5.352206 5.822327 2.172619 3.485434 2.723023 2.780485 1.093362 4.033906 4.576441 4.796200 4.931302 4.915270 5.512175 5.991068 5.686496 6.213243 6.277435 3.676533 3.745397 3.027113 2.531530 3.091608 2.606696 3.797049 1.765791 1.767324 0.000000 2.951961 6.560962 4.392225 2.533548 3.736818 3.950953 4.462115 3.511522 5.770271 5.069764 4.262248 2.085804 1.086253 2.178026 2.760748 2.856519 3.294411 4.349099 4.184583 4.494756 4.835636 3.697848 6.205339 5.811962 6.562960 4.588801 5.983681 5.518451 3.622010 4.220797 5.274864 0.000000 6.495622 8.477343 0.970859 2.539342 1.992001 4.182283 2.871992 1.957465 3.540279 2.949451 4.194239 2.488951 3.703301 4.591194 3.816508 5.845984 4.644065 3.238710 6.887279 5.883986 6.884410 2.796212 3.155512 4.078839 4.434952 3.220279 3.968382 2.434400 4.368786 4.623075 5.000120 4.385694 0.000000 3.944137 8.633871 4.984049 2.140087 3.239583 2.147795 4.355431 4.113391 5.894072 4.221778 4.092498 2.851302 2.964483 4.261797 1.078514 4.673214 5.464371 3.155645 6.055247 6.689521 6.923792 4.790890 6.370101 6.327830 6.391433 3.308404 4.947433 4.782136 3.123141 4.616761 4.799637 2.513604 4.644971 0.000000 4.881389 4.869134 3.354997 4.310567 4.895314 6.434467 4.443755 3.052304 4.885670 5.639704 4.802005 3.057752 2.712383 2.144108 5.412425 3.375097 1.083589 6.107014 3.869589 2.142739 3.379253 2.372188 5.017437 4.452605 5.927094 5.844380 6.547907 5.771789 4.983011 4.298709 5.828002 3.524415 3.969968 5.603836 0.000000 7.781527 11.334153 4.680927 3.140164 2.100236 2.153569 5.362792 4.997846 6.498782 4.435473 6.222606 4.460342 5.435209 6.851623 3.139241 7.875339 7.434966 1.079002 9.198941 8.817157 9.600208 6.031618 6.292770 7.301913 7.027055 3.817958 5.215022 4.005174 5.799417 7.007630 6.830562 5.377883 3.744705 4.168021 6.933758 0.000000 2.836651 2.862745 7.265118 6.876229 8.110540 8.516384 6.489846 6.076130 7.047571 7.784807 5.504313 5.707585 4.656990 3.421410 7.200229 2.152524 3.867137 8.946114 1.081042 3.405670 2.155377 5.367112 7.851046 6.388012 7.587040 7.748925 8.282257 8.537958 5.399754 4.576106 6.101017 4.924629 7.849708 6.590877 4.950623 10.006381 0.000000 5.616628 2.867212 5.471029 6.628550 7.324333 8.755181 6.093473 5.048973 6.135156 7.520883 6.112299 5.265384 4.665007 3.419569 7.624730 3.857601 2.153941 8.532730 3.401769 1.081912 2.150533 4.054782 6.393028 5.317031 7.039965 7.853151 8.252155 7.774376 6.458724 5.250410 6.964409 5.393343 6.250149 7.609368 2.477919 9.388804 4.296608 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,-2.354,1.476;-5.5941,.6426,-.3335;1.9161,1.9986,-1.3828;2.5557,-.8203,-.6449;3.5859,-.2565,-1.3382;4.2758,-2.1449,-.3088;1.7117,1.7263,1.0898;1.2489,1.292,-.3421;1.3901,3.2284,1.2137;3.2173,1.5214,1.3277;.9011,.9446,2.1385;1.2668,-.2073,-.5884;.1975,-1.0049,-.6898;-1.2117,-.5798,-.5943;3.0015,-1.9464,-.0339;-2.0786,-1.1517,.346;-1.7528,.3746,-1.4679;4.5868,-1.0882,-1.1074;-3.4178,-.7882,.4394;-3.0866,.7579,-1.3982;-3.9076,.1715,-.4393;.2062,1.6008,-.41;1.914,3.8009,.4465;.3167,3.4126,1.1018;1.6935,3.601,2.1962;3.4966,.4667,1.3608;3.498,1.9617,2.2888;3.8101,2.01,.5519;1.1377,-.1224,2.1276;-.1754,1.0477,1.969;1.1185,1.3237,3.1407;.3594,-2.0705,-.825;2.7434,1.5318,-1.5834;2.373,-2.5508,.6009;-1.1088,.8137,-2.2207;5.5671,-.9271,-1.5283;-4.06,-1.2398,1.1826;-3.4869,1.4957,-2.0808; 0.4470929 0.1487815 0.1344297 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= 1.54D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.89D-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 -1741.99865488947 -1741.99865489 1 1.736331318272e+03 -8.023845272975e+03 2.582274642091e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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= 820000000 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 81.11% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 3.19D+02 1.08D+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= 5.13D+01 9.33D-01. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 5.21D-01 5.90D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 3.87D-03 5.42D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 1.28D-05 2.94D-04. 105 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 2.29D-08 1.42D-05. 46 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 3.11D-11 4.20D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 4.23D-14 2.07D-08. 1 vectors produced by pass 8 Test12= 4.18D-14 1.00D-09 XBig12= 6.05D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.498 -16.805 201.598 -5.396 -20.377 177.772 425.521 -24.565 319.096 -14.654 -58.671 290.515 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126850.500S Mon Jul 5 15:36:31 2021 -101.57722 -101.57227 -19.12245 -14.42991 -14.36568 -14.32887 -10.26852 -10.26543 -10.26319 -10.25285 -10.24330 -10.24234 -10.22728 -10.21714 -10.21511 -10.21399 -10.21134 -10.19461 -10.16627 -10.16137 -10.15851 -9.49194 -9.48680 -7.25650 -7.25148 -7.24681 -7.24639 -7.24162 -7.24123 -1.10984 -1.03066 -0.93855 -0.93190 -0.89663 -0.88052 -0.85389 -0.82973 -0.81119 -0.77572 -0.75866 -0.70302 -0.69496 -0.69229 -0.67376 -0.65355 -0.64719 -0.62100 -0.60111 -0.56601 -0.55056 -0.54462 -0.52043 -0.50970 -0.49954 -0.48908 -0.47960 -0.47447 -0.46409 -0.46174 -0.45746 -0.44598 -0.44087 -0.43198 -0.42105 -0.40583 -0.40109 -0.39671 -0.38577 -0.38462 -0.37940 -0.37253 -0.37169 -0.35499 -0.34792 -0.34289 -0.33847 -0.33622 -0.33378 -0.32016 -0.30576 -0.30509 -0.28973 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1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371890 0.431091 -0.157499 0.158692 -0.014288 -0.116027 0.596574 -0.308459 -0.516874 -0.629371 -0.574638 -0.861755 -0.966886 0.675456 -0.026181 0.230171 -0.364705 -0.059771 -0.519273 -0.635821 0.574797 0.143519 0.172132 0.132109 0.140892 0.144038 0.148511 0.165641 0.150366 0.151304 0.150972 0.170381 0.249830 0.159929 0.164198 0.145219 0.169160 0.154676 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.371890 0.431091 0.092330 0.158692 -0.014288 -0.116027 0.596574 -0.164940 -0.071740 -0.171181 -0.121996 -0.861755 -0.796505 0.675456 0.133748 0.230171 -0.200507 0.085448 -0.350112 -0.481145 0.574797 -0.00000 -3.98774153e-01 -8.78574969e-02 1.94280553e-01 3.11497583e+02 -1.68049490e+01 2.01597553e+02 -5.39615370e+00 -2.03772045e+01 1.77772142e+02 -4.5753 -1.5799 -0.0021 -0.0013 -0.0011 1.6175 24.7634 30.8807 39.1935 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 24.7547 30.8771 39.1921 56.1050 76.8676 92.2346 102.7609 138.1515 159.9453 172.3276 201.5914 221.5043 235.9216 244.5005 264.9037 281.0126 284.4393 298.6016 314.7166 334.7629 359.4491 372.5758 399.6777 404.6647 435.2478 443.1871 466.9354 484.4930 533.6052 570.7289 584.6171 613.4999 654.2508 662.7059 678.7575 685.7525 704.6340 733.7902 770.7936 805.0663 842.1412 860.8475 869.2778 883.9324 900.6154 904.7159 917.3552 942.2108 950.6460 971.3674 972.7198 984.9258 1014.7461 1039.6106 1044.9650 1065.7369 1072.1552 1093.1883 1117.1060 1168.4587 1172.1156 1216.7557 1223.9567 1233.5378 1241.9727 1258.4449 1261.2859 1291.7985 1301.6216 1310.9785 1327.6904 1359.2002 1389.6821 1391.4787 1403.9257 1408.6173 1410.6255 1439.3669 1441.4360 1467.0748 1486.2517 1488.4448 1493.8283 1500.3155 1511.8090 1516.1528 1525.7617 1535.4284 1583.5978 1623.5360 1708.6714 3017.1436 3021.1397 3033.6100 3077.2759 3082.8603 3088.6224 3092.7483 3094.8243 3109.9617 3113.2539 3145.4351 3182.5502 3207.0119 3214.8518 3250.5115 3257.0155 3667.4972 4.8060 9.1238 5.2472 4.9850 4.3962 5.5155 5.0567 6.7963 6.3869 5.9272 9.9484 4.7504 1.4359 3.0838 1.5724 4.9330 1.3801 2.1187 2.5267 2.3377 4.6717 2.8890 9.7189 2.4394 2.6909 4.4341 4.9923 4.5842 3.3915 3.5588 1.1615 3.3268 5.3151 4.3639 5.3816 3.7795 5.7328 4.6280 5.6784 3.0716 1.4314 3.8524 1.4541 1.4031 2.0015 1.4535 2.0920 1.7437 1.6244 1.3384 4.1577 1.3293 4.7931 1.9819 1.9222 2.5874 2.7508 2.7648 2.8686 1.8865 1.6201 2.0456 2.9449 1.5518 2.3806 3.1463 2.5475 3.1770 2.0517 2.3921 1.6562 1.6943 1.6365 2.6405 1.2239 1.2269 2.9947 1.3315 3.5753 1.2191 1.0499 1.0470 1.0471 2.5207 1.0618 1.0561 1.0733 3.9479 7.2968 6.3282 8.2179 1.0362 1.0362 1.0378 1.1012 1.0997 1.1008 1.0981 1.0869 1.1005 1.1015 1.0884 1.0901 1.0946 1.0930 1.0969 1.1009 1.0670 0.0017 0.0051 0.0047 0.0092 0.0153 0.0276 0.0315 0.0764 0.0963 0.1037 0.2382 0.1373 0.0471 0.1086 0.0650 0.2295 0.0658 0.1113 0.1474 0.1544 0.3556 0.2363 0.9147 0.2354 0.3004 0.5131 0.6413 0.6340 0.5690 0.6830 0.2339 0.7377 1.3404 1.1292 1.4608 1.0472 1.6771 1.4682 1.9877 1.1729 0.5981 1.6820 0.6474 0.6459 0.9565 0.7010 1.0373 0.9121 0.8649 0.7441 2.3178 0.7598 2.9079 1.2620 1.2367 1.7314 1.8630 1.9468 2.1092 1.5175 1.3114 1.7843 2.5993 1.3912 2.1635 2.9357 2.3878 3.1236 2.0481 2.4222 1.7201 1.8442 1.8620 3.0123 1.4213 1.4343 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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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/gas/CONF1/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 CONF1 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 1963.2900459967 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 -0.0493882742 0.000000 5.411011 0.000000 6.210349 7.703382 0.000000 4.799883 8.285824 2.983242 0.000000 6.152981 9.278443 2.806414 1.363777 0.000000 6.018180 10.255973 4.887834 2.196951 2.258718 0.000000 5.187180 7.521549 2.495908 3.194750 3.652318 4.849464 0.000000 4.896891 6.873731 1.423853 2.502222 2.975183 4.579957 1.566226 0.000000 6.276832 7.606441 2.920709 4.604807 4.845420 6.286311 1.541089 2.487918 0.000000 6.081958 9.009503 3.044247 3.132390 3.225451 4.152128 1.537999 2.591366 2.503106 0.000000 4.114764 6.956213 3.813231 3.687786 4.553953 5.188769 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2.729639 1.094804 3.470054 2.739948 4.106499 4.768503 4.599118 6.100602 5.209803 4.485009 6.585725 5.659764 4.987984 5.542989 2.362312 1.769654 0.000000 6.780414 8.261983 3.927560 5.325591 5.563510 6.779234 2.176857 3.459997 1.093703 2.720425 2.772634 4.736942 5.637436 5.805629 6.120221 6.343521 5.975882 6.424358 6.962599 6.622077 7.076715 3.606223 1.774780 1.768825 0.000000 5.710977 9.248868 3.517374 2.562124 2.795638 3.196170 2.201349 2.938215 3.476445 1.091480 2.751350 3.037411 4.153865 5.204363 2.830832 5.893421 5.963693 3.114201 7.087570 7.143866 7.625638 3.904958 3.802241 4.342480 3.711080 0.000000 6.629088 9.554130 3.997982 4.151316 4.252391 4.921033 2.164220 3.525358 2.683938 1.093781 2.793013 4.238020 5.344666 6.078799 4.573233 6.675789 6.648397 4.692665 7.668840 7.641919 8.092602 4.271931 3.047200 3.692503 2.439615 1.759540 0.000000 6.910472 9.544180 2.707455 3.319105 2.959728 4.268672 2.184747 2.806113 2.789021 1.091804 3.480609 3.561645 4.866424 5.765295 4.080512 6.686993 6.139955 3.599412 7.751503 7.275601 7.995352 3.752414 2.610217 3.804384 3.116755 1.770404 1.765311 0.000000 3.491898 7.208230 4.174619 3.191313 4.245421 4.458090 2.196389 2.848250 3.482295 2.768826 1.092958 2.720395 3.098498 3.624582 3.387168 3.818159 4.639963 4.826399 4.903723 5.572284 5.668404 3.205731 4.338297 3.771270 3.765219 2.549421 3.152825 3.764525 0.000000 3.672115 5.901462 4.063581 4.216627 5.175461 5.932442 2.189620 2.725690 2.788640 3.485074 1.094610 3.192907 3.379505 3.208220 4.802950 3.330686 3.840929 6.058367 4.027865 4.460540 4.527353 2.472061 3.776735 2.566529 3.172364 3.767074 3.798870 4.337975 1.765881 0.000000 4.794366 7.588973 4.642608 4.581826 5.352206 5.822327 2.172619 3.485434 2.723023 2.780485 1.093362 4.033906 4.576441 4.796200 4.931302 4.915270 5.512175 5.991068 5.686496 6.213243 6.277435 3.676533 3.745397 3.027113 2.531530 3.091608 2.606696 3.797049 1.765791 1.767324 0.000000 2.951961 6.560962 4.392225 2.533548 3.736818 3.950953 4.462115 3.511522 5.770271 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2.372188 5.017437 4.452605 5.927094 5.844380 6.547907 5.771789 4.983011 4.298709 5.828002 3.524415 3.969968 5.603836 0.000000 7.781527 11.334153 4.680927 3.140164 2.100236 2.153569 5.362792 4.997846 6.498782 4.435473 6.222606 4.460342 5.435209 6.851623 3.139241 7.875339 7.434966 1.079002 9.198941 8.817157 9.600208 6.031618 6.292770 7.301913 7.027055 3.817958 5.215022 4.005174 5.799417 7.007630 6.830562 5.377883 3.744705 4.168021 6.933758 0.000000 2.836651 2.862745 7.265118 6.876229 8.110540 8.516384 6.489846 6.076130 7.047571 7.784807 5.504313 5.707585 4.656990 3.421410 7.200229 2.152524 3.867137 8.946114 1.081042 3.405670 2.155377 5.367112 7.851046 6.388012 7.587040 7.748925 8.282257 8.537958 5.399754 4.576106 6.101017 4.924629 7.849708 6.590877 4.950623 10.006381 0.000000 5.616628 2.867212 5.471029 6.628550 7.324333 8.755181 6.093473 5.048973 6.135156 7.520883 6.112299 5.265384 4.665007 3.419569 7.624730 3.857601 2.153941 8.532730 3.401769 1.081912 2.150533 4.054782 6.393028 5.317031 7.039965 7.853151 8.252155 7.774376 6.458724 5.250410 6.964409 5.393343 6.250149 7.609368 2.477919 9.388804 4.296608 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,-2.354,1.476;-5.5941,.6426,-.3335;1.9161,1.9986,-1.3828;2.5557,-.8203,-.6449;3.5859,-.2565,-1.3382;4.2758,-2.1449,-.3088;1.7117,1.7263,1.0898;1.2489,1.292,-.3421;1.3901,3.2284,1.2137;3.2173,1.5214,1.3277;.9011,.9446,2.1385;1.2668,-.2073,-.5884;.1975,-1.0049,-.6898;-1.2117,-.5798,-.5943;3.0015,-1.9464,-.0339;-2.0786,-1.1517,.346;-1.7528,.3746,-1.4679;4.5868,-1.0882,-1.1074;-3.4178,-.7882,.4394;-3.0866,.7579,-1.3982;-3.9076,.1715,-.4393;.2062,1.6008,-.41;1.914,3.8009,.4465;.3167,3.4126,1.1018;1.6935,3.601,2.1962;3.4966,.4667,1.3608;3.498,1.9617,2.2888;3.8101,2.01,.5519;1.1377,-.1224,2.1276;-.1754,1.0477,1.969;1.1185,1.3237,3.1407;.3594,-2.0705,-.825;2.7434,1.5318,-1.5834;2.373,-2.5508,.6009;-1.1088,.8137,-2.2207;5.5671,-.9271,-1.5283;-4.06,-1.2398,1.1826;-3.4869,1.4957,-2.0808; 0.4470929 0.1487815 0.1344297 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= 1.54D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.89D-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 -1741.99865488946 -1741.99865489 1 1.736331318666e+03 -8.023845272960e+03 2.582274641682e+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. 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Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371890 0.431091 -0.157499 0.158692 -0.014289 -0.116027 0.596574 -0.308459 -0.516874 -0.629371 -0.574638 -0.861755 -0.966886 0.675456 -0.026181 0.230171 -0.364705 -0.059771 -0.519273 -0.635821 0.574797 0.143519 0.172132 0.132109 0.140892 0.144038 0.148511 0.165641 0.150366 0.151304 0.150972 0.170381 0.249830 0.159929 0.164198 0.145219 0.169160 0.154676 -0.00000 -1.0136 -0.2233 0.4938 1.1494 -147.8821 -146.4322 -139.9072 3.6335 1.0320 1.9341 -3.1416 -1.6917 4.8333 3.6335 1.0320 1.9341 11.1448 -2.2641 2.8864 -31.4884 33.6825 -13.1611 -6.0367 -0.4343 8.7820 15.7560 -7705.1169 -2190.1011 -1196.8832 212.2083 -222.1829 53.7083 -25.2740 0.4555 -27.6122 -1772.2267 -1433.7854 -546.3735 -15.7239 22.9531 -18.6454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-05T00:00:00.000 0 Wavefunction diniconazole_E CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1741.9986549 RMSD=2.162e-09 Dipole=0.4023932,-0.1030468,-0.1787346 Quadrupole=-2.4459737,-1.3289391,3.7749128,-2.6118796,0.7298718,-1.2550383 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4100030865 -2.4005360474 -1.3191608388 0 5.5296982557 0.6349970191 0.4394436132 0 -1.9852909393 2.1395844467 1.2161332209 0 -2.645090007 -0.7060581958 0.6105639548 0 -3.6849015415 -0.0934426367 1.2456876353 0 -4.3743860688 -2.0247687696 0.2989037737 0 -1.7208200117 1.7343467952 -1.2324162987 0 -1.3014146985 1.370579602 0.2321092535 0 -1.3750662967 3.2235639471 -1.426432612 0 -3.2224973357 1.536184 -1.4991321742 0 -0.8944397791 0.8881091283 -2.2167344895 0 -1.3466628789 -0.1132990519 0.5562236927 0 -0.2917241519 -0.9178742038 0.7277830232 0 1.1252969809 -0.5162572139 0.6475648503 0 -3.0907117092 -1.8572120709 0.0479117251 0 2.0081844688 -1.1480678721 -0.2380760736 0 1.6569646518 0.4760687668 1.4838509568 0 -4.6910185266 -0.9234631005 1.0323637973 0 3.3543386483 -0.8070149733 -0.3147567678 0 2.9973822025 0.8381438738 1.429584648 0 3.8346719254 0.1916004919 0.5249807846 0 -0.256567208 1.6693042306 0.3113847531 0 -1.9105999477 3.8424400042 -0.704577218 0 -0.3024622418 3.3998850715 -1.2959423887 0 -1.647777854 3.5475105432 -2.4348335047 0 -3.5156609039 0.4849172915 -1.4842301287 0 -3.4720487666 1.9286183772 -2.4891203816 0 -3.8282431052 2.0726685502 -0.7661292696 0 -1.1462049063 -0.1737268378 -2.1561023999 0 0.1786286669 0.98634618 -2.0242649743 0 -1.0805044012 1.216443302 -3.2429003267 0 -0.4720239211 -1.9726708779 0.91444143 0 -2.8239415402 1.6945130761 1.4189744473 0 -2.454522514 -2.502191335 -0.5372862282 0 0.9999460018 0.9623761281 2.195185553 0 -5.6795741837 -0.7279184248 1.4180646176 0 4.0090714517 -1.3053227752 -1.0159464853 0 3.3902140637 1.6058762477 2.0828875531 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.41,-2.4005,-1.3192;5.5297,.635,.4394;-1.9853,2.1396,1.2161;-2.6451,-.7061,.6106;-3.6849,-.0934,1.2457;-4.3744,-2.0248,.2989;-1.7208,1.7343,-1.2324;-1.3014,1.3706,.2321;-1.3751,3.2236,-1.4264;-3.2225,1.5362,-1.4991;-.8944,.8881,-2.2167;-1.3467,-.1133,.5562;-.2917,-.9179,.7278;1.1253,-.5163,.6476;-3.0907,-1.8572,.0479;2.0082,-1.1481,-.2381;1.657,.4761,1.4839;-4.691,-.9235,1.0324;3.3543,-.807,-.3148;2.9974,.8381,1.4296;3.8347,.1916,.525;-.2566,1.6693,.3114;-1.9106,3.8424,-.7046;-.3025,3.3999,-1.2959;-1.6478,3.5475,-2.4348;-3.5157,.4849,-1.4842;-3.472,1.9286,-2.4891;-3.8282,2.0727,-.7661;-1.1462,-.1737,-2.1561;.1786,.9863,-2.0243;-1.0805,1.2164,-3.2429;-.472,-1.9727,.9144;-2.8239,1.6945,1.419;-2.4545,-2.5022,-.5373;.9999,.9624,2.1952;-5.6796,-.7279,1.4181;4.0091,-1.3053,-1.0159;3.3902,1.6059,2.0829; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/gas/CONF1/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 CONF1 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 1963.2900459967 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 -0.0493882742 0.000000 5.411011 0.000000 6.210349 7.703382 0.000000 4.799883 8.285824 2.983242 0.000000 6.152981 9.278443 2.806414 1.363777 0.000000 6.018180 10.255973 4.887834 2.196951 2.258718 0.000000 5.187180 7.521549 2.495908 3.194750 3.652318 4.849464 0.000000 4.896891 6.873731 1.423853 2.502222 2.975183 4.579957 1.566226 0.000000 6.276832 7.606441 2.920709 4.604807 4.845420 6.286311 1.541089 2.487918 0.000000 6.081958 9.009503 3.044247 3.132390 3.225451 4.152128 1.537999 2.591366 2.503106 0.000000 4.114764 6.956213 3.813231 3.687786 4.553953 5.188769 1.538800 2.528882 2.511957 2.520874 0.000000 4.043232 6.917942 2.432861 1.428366 2.437850 3.589852 2.598658 1.519537 3.881544 3.234816 2.982720 0.000000 3.046989 6.031874 3.529123 2.365785 3.530094 4.251739 3.594297 2.549939 4.792263 4.423911 3.506426 1.337785 0.000000 2.738535 4.557132 4.129470 3.775343 4.865648 5.713465 4.086555 3.101884 4.953740 5.265372 3.775684 2.506253 1.475019 0.000000 4.735031 8.981975 4.308257 1.356581 2.213281 1.318671 4.051560 3.695152 5.561602 3.731735 4.181988 2.518198 3.029672 4.464580 0.000000 1.759330 4.004924 5.373195 4.750634 5.977041 6.464840 4.816897 4.185464 5.654179 6.012945 4.060337 3.599536 2.505085 1.401083 5.155911 0.000000 4.024018 4.014238 4.013101 4.546177 5.377416 6.635923 4.513402 3.334519 5.021125 5.816458 4.513732 3.198379 2.512390 1.402411 5.481474 2.392950 0.000000 6.703274 10.355839 4.091087 2.100239 1.321632 1.360549 4.584241 4.170426 5.851415 3.822943 5.315303 3.473872 4.409829 5.843237 2.098098 6.822301 6.516089 0.000000 2.707135 2.716690 6.287902 6.071207 7.245348 7.848101 5.749596 5.168851 6.312580 7.081532 4.954098 4.831073 3.793805 2.445246 6.540116 1.390801 2.786103 8.158190 0.000000 4.534801 2.726586 5.154255 5.907017 6.749414 7.988597 5.490980 4.494117 5.741548 6.910249 5.333331 4.531968 3.793988 2.439398 6.799916 2.775724 1.389519 7.897629 2.424189 0.000000 3.999881 1.754147 6.176107 6.542204 7.559408 8.506000 6.027603 5.277798 6.335786 7.463818 5.510592 5.190392 4.277757 2.802999 7.237829 2.390193 2.396406 8.613257 1.390364 1.391898 0.000000 4.690388 5.879376 2.007042 3.381848 3.966570 5.531976 2.128753 1.089600 2.585879 3.477418 2.721862 2.103789 2.620709 2.607536 4.531899 3.656309 2.541671 5.187158 4.422991 3.539687 4.355166 0.000000 7.097807 8.182574 2.567961 4.791441 4.737389 6.442155 2.181442 2.712671 1.091274 2.769695 3.470918 4.189930 5.228098 5.481168 5.868981 6.362363 5.371144 5.784594 7.034840 6.137486 6.917268 2.913850 0.000000 6.047972 6.683582 3.275789 5.097199 5.486722 6.967852 2.188559 2.729639 1.094804 3.470054 2.739948 4.106499 4.768503 4.599118 6.100602 5.209803 4.485009 6.585725 5.659764 4.987984 5.542989 2.362312 1.769654 0.000000 6.780414 8.261983 3.927560 5.325591 5.563510 6.779234 2.176857 3.459997 1.093703 2.720425 2.772634 4.736942 5.637436 5.805629 6.120221 6.343521 5.975882 6.424358 6.962599 6.622077 7.076715 3.606223 1.774780 1.768825 0.000000 5.710977 9.248868 3.517374 2.562124 2.795638 3.196170 2.201349 2.938215 3.476445 1.091480 2.751350 3.037411 4.153865 5.204363 2.830832 5.893421 5.963693 3.114201 7.087570 7.143866 7.625638 3.904958 3.802241 4.342480 3.711080 0.000000 6.629088 9.554130 3.997982 4.151316 4.252391 4.921033 2.164220 3.525358 2.683938 1.093781 2.793013 4.238020 5.344666 6.078799 4.573233 6.675789 6.648397 4.692665 7.668840 7.641919 8.092602 4.271931 3.047200 3.692503 2.439615 1.759540 0.000000 6.910472 9.544180 2.707455 3.319105 2.959728 4.268672 2.184747 2.806113 2.789021 1.091804 3.480609 3.561645 4.866424 5.765295 4.080512 6.686993 6.139955 3.599412 7.751503 7.275601 7.995352 3.752414 2.610217 3.804384 3.116755 1.770404 1.765311 0.000000 3.491898 7.208230 4.174619 3.191313 4.245421 4.458090 2.196389 2.848250 3.482295 2.768826 1.092958 2.720395 3.098498 3.624582 3.387168 3.818159 4.639963 4.826399 4.903723 5.572284 5.668404 3.205731 4.338297 3.771270 3.765219 2.549421 3.152825 3.764525 0.000000 3.672115 5.901462 4.063581 4.216627 5.175461 5.932442 2.189620 2.725690 2.788640 3.485074 1.094610 3.192907 3.379505 3.208220 4.802950 3.330686 3.840929 6.058367 4.027865 4.460540 4.527353 2.472061 3.776735 2.566529 3.172364 3.767074 3.798870 4.337975 1.765881 0.000000 4.794366 7.588973 4.642608 4.581826 5.352206 5.822327 2.172619 3.485434 2.723023 2.780485 1.093362 4.033906 4.576441 4.796200 4.931302 4.915270 5.512175 5.991068 5.686496 6.213243 6.277435 3.676533 3.745397 3.027113 2.531530 3.091608 2.606696 3.797049 1.765791 1.767324 0.000000 2.951961 6.560962 4.392225 2.533548 3.736818 3.950953 4.462115 3.511522 5.770271 5.069764 4.262248 2.085804 1.086253 2.178026 2.760748 2.856519 3.294411 4.349099 4.184583 4.494756 4.835636 3.697848 6.205339 5.811962 6.562960 4.588801 5.983681 5.518451 3.622010 4.220797 5.274864 0.000000 6.495622 8.477343 0.970859 2.539342 1.992001 4.182283 2.871992 1.957465 3.540279 2.949451 4.194239 2.488951 3.703301 4.591194 3.816508 5.845984 4.644065 3.238710 6.887279 5.883986 6.884410 2.796212 3.155512 4.078839 4.434952 3.220279 3.968382 2.434400 4.368786 4.623075 5.000120 4.385694 0.000000 3.944137 8.633871 4.984049 2.140087 3.239583 2.147795 4.355431 4.113391 5.894072 4.221778 4.092498 2.851302 2.964483 4.261797 1.078514 4.673214 5.464371 3.155645 6.055247 6.689521 6.923792 4.790890 6.370101 6.327830 6.391433 3.308404 4.947433 4.782136 3.123141 4.616761 4.799637 2.513604 4.644971 0.000000 4.881389 4.869134 3.354997 4.310567 4.895314 6.434467 4.443755 3.052304 4.885670 5.639704 4.802005 3.057752 2.712383 2.144108 5.412425 3.375097 1.083589 6.107014 3.869589 2.142739 3.379253 2.372188 5.017437 4.452605 5.927094 5.844380 6.547907 5.771789 4.983011 4.298709 5.828002 3.524415 3.969968 5.603836 0.000000 7.781527 11.334153 4.680927 3.140164 2.100236 2.153569 5.362792 4.997846 6.498782 4.435473 6.222606 4.460342 5.435209 6.851623 3.139241 7.875339 7.434966 1.079002 9.198941 8.817157 9.600208 6.031618 6.292770 7.301913 7.027055 3.817958 5.215022 4.005174 5.799417 7.007630 6.830562 5.377883 3.744705 4.168021 6.933758 0.000000 2.836651 2.862745 7.265118 6.876229 8.110540 8.516384 6.489846 6.076130 7.047571 7.784807 5.504313 5.707585 4.656990 3.421410 7.200229 2.152524 3.867137 8.946114 1.081042 3.405670 2.155377 5.367112 7.851046 6.388012 7.587040 7.748925 8.282257 8.537958 5.399754 4.576106 6.101017 4.924629 7.849708 6.590877 4.950623 10.006381 0.000000 5.616628 2.867212 5.471029 6.628550 7.324333 8.755181 6.093473 5.048973 6.135156 7.520883 6.112299 5.265384 4.665007 3.419569 7.624730 3.857601 2.153941 8.532730 3.401769 1.081912 2.150533 4.054782 6.393028 5.317031 7.039965 7.853151 8.252155 7.774376 6.458724 5.250410 6.964409 5.393343 6.250149 7.609368 2.477919 9.388804 4.296608 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,-2.354,1.476;-5.5941,.6426,-.3335;1.9161,1.9986,-1.3828;2.5557,-.8203,-.6449;3.5859,-.2565,-1.3382;4.2758,-2.1449,-.3088;1.7117,1.7263,1.0898;1.2489,1.292,-.3421;1.3901,3.2284,1.2137;3.2173,1.5214,1.3277;.9011,.9446,2.1385;1.2668,-.2073,-.5884;.1975,-1.0049,-.6898;-1.2117,-.5798,-.5943;3.0015,-1.9464,-.0339;-2.0786,-1.1517,.346;-1.7528,.3746,-1.4679;4.5868,-1.0882,-1.1074;-3.4178,-.7882,.4394;-3.0866,.7579,-1.3982;-3.9076,.1715,-.4393;.2062,1.6008,-.41;1.914,3.8009,.4465;.3167,3.4126,1.1018;1.6935,3.601,2.1962;3.4966,.4667,1.3608;3.498,1.9617,2.2888;3.8101,2.01,.5519;1.1377,-.1224,2.1276;-.1754,1.0477,1.969;1.1185,1.3237,3.1407;.3594,-2.0705,-.825;2.7434,1.5318,-1.5834;2.373,-2.5508,.6009;-1.1088,.8137,-2.2207;5.5671,-.9271,-1.5283;-4.06,-1.2398,1.1826;-3.4869,1.4957,-2.0808; 0.4470929 0.1487815 0.1344297 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= 1.54D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.89D-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 -1741.99865488946 -1741.99865489 1 1.736331318666e+03 -8.023845272959e+03 2.582274641682e+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 4.6622 265.94 0.3884 0.000 83 86 0.11716 85 86 0.67187 85 87 0.13381 -1741.82732380 2 Singlet-A 4.7457 261.26 0.0282 0.000 83 86 0.23088 83 88 -0.10366 84 86 -0.32989 85 86 -0.14586 85 87 0.52972 3 Singlet-A 4.9825 248.84 0.0231 0.000 83 86 0.35166 84 86 0.56546 85 87 0.15818 4 Singlet-A 5.2348 236.85 0.0475 0.000 82 86 0.36500 83 86 0.30192 85 87 -0.15658 85 88 0.46455 5 Singlet-A 5.3787 230.51 0.0378 0.000 82 86 -0.27202 82 87 0.18743 83 86 0.37788 84 86 -0.17006 84 87 -0.17976 85 87 -0.32168 85 88 -0.22293 6 Singlet-A 5.4878 225.93 0.0491 0.000 80 86 -0.14192 82 86 0.43133 83 86 0.14225 83 87 -0.12634 84 87 0.24595 85 88 -0.39340 7 Singlet-A 5.5791 222.23 0.0063 0.000 80 86 0.46655 80 88 0.21021 81 86 0.39781 81 88 0.18087 84 87 0.14932 8 Singlet-A 5.5890 221.84 0.0001 0.000 84 89 -0.10164 85 89 0.67396 9 Singlet-A 5.6180 220.69 0.0313 0.000 81 86 -0.15360 82 86 -0.19346 82 87 -0.10089 83 86 0.14328 83 87 0.26899 83 88 0.13689 84 87 0.50550 84 88 -0.14408 85 88 0.11574 10 Singlet-A 5.7465 215.76 0.0056 0.000 81 86 0.10469 82 87 0.48339 83 87 0.36047 83 88 -0.17136 84 87 0.11149 84 88 0.18457 PT49174.700S Mon Jul 5 16:28:51 2021 -101.57722 -101.57227 -19.12245 -14.42991 -14.36568 -14.32887 -10.26852 -10.26543 -10.26319 -10.25285 -10.24330 -10.24234 -10.22728 -10.21714 -10.21511 -10.21399 -10.21134 -10.19461 -10.16627 -10.16137 -10.15851 -9.49194 -9.48680 -7.25650 -7.25148 -7.24681 -7.24639 -7.24162 -7.24123 -1.10984 -1.03066 -0.93855 -0.93190 -0.89663 -0.88052 -0.85389 -0.82973 -0.81119 -0.77572 -0.75866 -0.70302 -0.69496 -0.69229 -0.67376 -0.65355 -0.64719 -0.62100 -0.60111 -0.56601 -0.55056 -0.54462 -0.52043 -0.50970 -0.49954 -0.48908 -0.47960 -0.47447 -0.46409 -0.46174 -0.45746 -0.44598 -0.44087 -0.43198 -0.42105 -0.40583 -0.40109 -0.39671 -0.38577 -0.38462 -0.37940 -0.37253 -0.37169 -0.35499 -0.34792 -0.34289 -0.33847 -0.33622 -0.33378 -0.32016 -0.30576 -0.30509 -0.28973 -0.28459 -0.27881 -0.25903 -0.06812 -0.05218 -0.03976 -0.02159 -0.00882 -0.00595 0.00513 0.00614 0.01192 0.01546 0.01719 0.02456 0.03045 0.03315 0.03646 0.03769 0.04361 0.04625 0.04884 0.05296 0.06037 0.06386 0.06680 0.07051 0.07373 0.07832 0.07896 0.08275 0.09127 0.09345 0.09756 0.09962 0.10162 0.10561 0.10988 0.11215 0.11413 0.11628 0.12166 0.12681 0.12797 0.13125 0.13544 0.13736 0.13992 0.14491 0.14849 0.15118 0.15213 0.15698 0.15774 0.16247 0.16625 0.16778 0.17182 0.17402 0.17714 0.17898 0.18559 0.19114 0.19314 0.19459 0.19674 0.19995 0.20087 0.20225 0.20632 0.20738 0.21012 0.21175 0.21776 0.22087 0.22510 0.22558 0.22874 0.23101 0.23106 0.23447 0.23845 0.24033 0.24422 0.24741 0.25168 0.25316 0.25708 0.26258 0.26616 0.26684 0.26932 0.27250 0.27533 0.27756 0.27984 0.28273 0.28656 0.28993 0.29453 0.30029 0.30559 0.30850 0.31104 0.31473 0.32052 0.32387 0.32684 0.32941 0.33397 0.33994 0.35101 0.35532 0.35677 0.36678 0.37447 0.38192 0.38921 0.39874 0.40911 0.41154 0.41487 0.41788 0.42388 0.42715 0.43786 0.44255 0.45063 0.45426 0.46005 0.46933 0.47253 0.47860 0.48903 0.49254 0.50150 0.50762 0.51395 0.52229 0.53438 0.54229 0.54580 0.55574 0.56200 0.56559 0.57307 0.57615 0.58092 0.58621 0.59222 0.59333 0.59858 0.60620 0.61260 0.62092 0.62208 0.62524 0.63684 0.64262 0.64582 0.64944 0.65440 0.65598 0.66041 0.67014 0.67585 0.67992 0.68653 0.69037 0.69580 0.70357 0.70704 0.71105 0.71697 0.72483 0.72955 0.73211 0.73967 0.74326 0.75188 0.75687 0.76665 0.77381 0.77416 0.78778 0.80327 0.80598 0.81173 0.82043 0.82911 0.83519 0.84066 0.84450 0.84958 0.85427 0.85834 0.86480 0.86930 0.87456 0.88656 0.88762 0.89301 0.89451 0.90346 0.91397 0.91870 0.92145 0.92587 0.93259 0.94676 0.95419 0.95615 0.96515 0.96702 0.97327 0.97825 0.99864 1.00093 1.01547 1.02303 1.02994 1.04498 1.05239 1.06054 1.06856 1.07800 1.09301 1.10122 1.10765 1.12328 1.13483 1.14114 1.15511 1.17338 1.17795 1.18279 1.19653 1.20497 1.22391 1.23741 1.24029 1.25040 1.25741 1.27541 1.28490 1.30577 1.30810 1.31062 1.33343 1.33798 1.35924 1.36661 1.38371 1.40703 1.41706 1.43019 1.45089 1.45602 1.46694 1.47413 1.48253 1.49965 1.50525 1.51858 1.52022 1.52892 1.53864 1.54582 1.55179 1.55403 1.55686 1.57393 1.57791 1.59401 1.59720 1.60508 1.61258 1.62081 1.63726 1.64522 1.65480 1.65908 1.66616 1.67824 1.68372 1.68930 1.70147 1.71035 1.72226 1.72761 1.74472 1.75115 1.75430 1.76305 1.77266 1.78336 1.78871 1.79950 1.81274 1.81982 1.83007 1.84019 1.85052 1.85549 1.85913 1.87397 1.88800 1.89903 1.90074 1.91451 1.91814 1.93576 1.94430 1.95573 1.96184 1.97439 1.99009 1.99938 2.01160 2.01652 2.03519 2.04247 2.05165 2.05861 2.08013 2.10682 2.11379 2.12308 2.12938 2.15140 2.16028 2.17706 2.18498 2.19903 2.23644 2.23935 2.25140 2.25890 2.26803 2.27675 2.29780 2.30943 2.31478 2.33397 2.34188 2.36252 2.37323 2.38285 2.40061 2.40925 2.42077 2.44156 2.44427 2.45753 2.46340 2.47768 2.48274 2.50751 2.51814 2.53343 2.53661 2.54329 2.54782 2.55322 2.55434 2.56321 2.56994 2.58380 2.58958 2.59275 2.60556 2.61421 2.63346 2.64851 2.65228 2.67273 2.67663 2.68319 2.69806 2.70738 2.72419 2.73464 2.74821 2.75361 2.75862 2.76810 2.77658 2.77946 2.79932 2.80770 2.81714 2.82347 2.82877 2.83573 2.84307 2.86255 2.86498 2.88700 2.90789 2.91161 2.93148 2.94082 2.95552 2.99492 3.00872 3.03168 3.03895 3.05446 3.06079 3.08699 3.10806 3.11766 3.12710 3.14282 3.15060 3.17578 3.17738 3.21227 3.23032 3.25219 3.26467 3.29168 3.31470 3.33350 3.33836 3.45213 3.46962 3.52447 3.53372 3.55608 3.61999 3.62540 3.67219 3.69396 3.72574 3.77406 3.78289 3.79676 3.79952 3.81761 3.82790 3.83581 3.85673 3.87389 3.89678 3.91340 3.92827 4.00152 4.03927 4.06042 4.11673 4.13525 4.19182 4.24808 4.29475 4.30601 4.41089 4.47207 4.66196 4.79953 4.81161 5.14166 5.20750 5.41712 5.44187 5.69651 9.76498 9.80544 23.47462 23.71831 23.79922 23.82931 23.86676 23.91472 23.92261 23.93311 23.98204 23.98921 23.99615 24.00948 24.05110 24.12880 24.23013 25.82237 25.93669 26.09958 26.28022 26.57830 26.73221 35.48492 35.52398 35.68675 49.97418 215.75586 215.80459 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.371890 0.431091 -0.157499 0.158692 -0.014289 -0.116027 0.596574 -0.308459 -0.516874 -0.629371 -0.574638 -0.861755 -0.966886 0.675456 -0.026181 0.230171 -0.364705 -0.059771 -0.519273 -0.635821 0.574797 0.143519 0.172132 0.132109 0.140892 0.144038 0.148511 0.165641 0.150366 0.151304 0.150972 0.170381 0.249830 0.159929 0.164198 0.145219 0.169160 0.154676 -0.00000 -1.0136 -0.2233 0.4938 1.1494 -147.8821 -146.4322 -139.9072 3.6335 1.0320 1.9341 -3.1416 -1.6917 4.8333 3.6335 1.0320 1.9341 11.1448 -2.2641 2.8864 -31.4884 33.6825 -13.1611 -6.0367 -0.4343 8.7820 15.7560 -7705.1169 -2190.1011 -1196.8832 212.2083 -222.1829 53.7083 -25.2740 0.4555 -27.6122 -1772.2267 -1433.7854 -546.3735 -15.7239 22.9531 -18.6454 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-05T00:00:00.000 0 Electronic spectrum diniconazole_E CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1741.9986549 RMSD=2.412e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4100030865 -2.4005360474 -1.3191608388 0 5.5296982557 0.6349970191 0.4394436132 0 -1.9852909393 2.1395844467 1.2161332209 0 -2.645090007 -0.7060581958 0.6105639548 0 -3.6849015415 -0.0934426367 1.2456876353 0 -4.3743860688 -2.0247687696 0.2989037737 0 -1.7208200117 1.7343467952 -1.2324162987 0 -1.3014146985 1.370579602 0.2321092535 0 -1.3750662967 3.2235639471 -1.426432612 0 -3.2224973357 1.536184 -1.4991321742 0 -0.8944397791 0.8881091283 -2.2167344895 0 -1.3466628789 -0.1132990519 0.5562236927 0 -0.2917241519 -0.9178742038 0.7277830232 0 1.1252969809 -0.5162572139 0.6475648503 0 -3.0907117092 -1.8572120709 0.0479117251 0 2.0081844688 -1.1480678721 -0.2380760736 0 1.6569646518 0.4760687668 1.4838509568 0 -4.6910185266 -0.9234631005 1.0323637973 0 3.3543386483 -0.8070149733 -0.3147567678 0 2.9973822025 0.8381438738 1.429584648 0 3.8346719254 0.1916004919 0.5249807846 0 -0.256567208 1.6693042306 0.3113847531 0 -1.9105999477 3.8424400042 -0.704577218 0 -0.3024622418 3.3998850715 -1.2959423887 0 -1.647777854 3.5475105432 -2.4348335047 0 -3.5156609039 0.4849172915 -1.4842301287 0 -3.4720487666 1.9286183772 -2.4891203816 0 -3.8282431052 2.0726685502 -0.7661292696 0 -1.1462049063 -0.1737268378 -2.1561023999 0 0.1786286669 0.98634618 -2.0242649743 0 -1.0805044012 1.216443302 -3.2429003267 0 -0.4720239211 -1.9726708779 0.91444143 0 -2.8239415402 1.6945130761 1.4189744473 0 -2.454522514 -2.502191335 -0.5372862282 0 0.9999460018 0.9623761281 2.195185553 0 -5.6795741837 -0.7279184248 1.4180646176 0 4.0090714517 -1.3053227752 -1.0159464853 0 3.3902140637 1.6058762477 2.0828875531 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.41,-2.4005,-1.3192;5.5297,.635,.4394;-1.9853,2.1396,1.2161;-2.6451,-.7061,.6106;-3.6849,-.0934,1.2457;-4.3744,-2.0248,.2989;-1.7208,1.7343,-1.2324;-1.3014,1.3706,.2321;-1.3751,3.2236,-1.4264;-3.2225,1.5362,-1.4991;-.8944,.8881,-2.2167;-1.3467,-.1133,.5562;-.2917,-.9179,.7278;1.1253,-.5163,.6476;-3.0907,-1.8572,.0479;2.0082,-1.1481,-.2381;1.657,.4761,1.4839;-4.691,-.9235,1.0324;3.3543,-.807,-.3148;2.9974,.8381,1.4296;3.8347,.1916,.525;-.2566,1.6693,.3114;-1.9106,3.8424,-.7046;-.3025,3.3999,-1.2959;-1.6478,3.5475,-2.4348;-3.5157,.4849,-1.4842;-3.472,1.9286,-2.4891;-3.8282,2.0727,-.7661;-1.1462,-.1737,-2.1561;.1786,.9863,-2.0243;-1.0805,1.2164,-3.2429;-.472,-1.9727,.9144;-2.8239,1.6945,1.419;-2.4545,-2.5022,-.5373;.9999,.9624,2.1952;-5.6796,-.7279,1.4181;4.0091,-1.3053,-1.0159;3.3902,1.6059,2.0829; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/gas/CONF1/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 CONF1 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 1963.2900459967 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 -0.0493882742 0.000000 5.411011 0.000000 6.210349 7.703382 0.000000 4.799883 8.285824 2.983242 0.000000 6.152981 9.278443 2.806414 1.363777 0.000000 6.018180 10.255973 4.887834 2.196951 2.258718 0.000000 5.187180 7.521549 2.495908 3.194750 3.652318 4.849464 0.000000 4.896891 6.873731 1.423853 2.502222 2.975183 4.579957 1.566226 0.000000 6.276832 7.606441 2.920709 4.604807 4.845420 6.286311 1.541089 2.487918 0.000000 6.081958 9.009503 3.044247 3.132390 3.225451 4.152128 1.537999 2.591366 2.503106 0.000000 4.114764 6.956213 3.813231 3.687786 4.553953 5.188769 1.538800 2.528882 2.511957 2.520874 0.000000 4.043232 6.917942 2.432861 1.428366 2.437850 3.589852 2.598658 1.519537 3.881544 3.234816 2.982720 0.000000 3.046989 6.031874 3.529123 2.365785 3.530094 4.251739 3.594297 2.549939 4.792263 4.423911 3.506426 1.337785 0.000000 2.738535 4.557132 4.129470 3.775343 4.865648 5.713465 4.086555 3.101884 4.953740 5.265372 3.775684 2.506253 1.475019 0.000000 4.735031 8.981975 4.308257 1.356581 2.213281 1.318671 4.051560 3.695152 5.561602 3.731735 4.181988 2.518198 3.029672 4.464580 0.000000 1.759330 4.004924 5.373195 4.750634 5.977041 6.464840 4.816897 4.185464 5.654179 6.012945 4.060337 3.599536 2.505085 1.401083 5.155911 0.000000 4.024018 4.014238 4.013101 4.546177 5.377416 6.635923 4.513402 3.334519 5.021125 5.816458 4.513732 3.198379 2.512390 1.402411 5.481474 2.392950 0.000000 6.703274 10.355839 4.091087 2.100239 1.321632 1.360549 4.584241 4.170426 5.851415 3.822943 5.315303 3.473872 4.409829 5.843237 2.098098 6.822301 6.516089 0.000000 2.707135 2.716690 6.287902 6.071207 7.245348 7.848101 5.749596 5.168851 6.312580 7.081532 4.954098 4.831073 3.793805 2.445246 6.540116 1.390801 2.786103 8.158190 0.000000 4.534801 2.726586 5.154255 5.907017 6.749414 7.988597 5.490980 4.494117 5.741548 6.910249 5.333331 4.531968 3.793988 2.439398 6.799916 2.775724 1.389519 7.897629 2.424189 0.000000 3.999881 1.754147 6.176107 6.542204 7.559408 8.506000 6.027603 5.277798 6.335786 7.463818 5.510592 5.190392 4.277757 2.802999 7.237829 2.390193 2.396406 8.613257 1.390364 1.391898 0.000000 4.690388 5.879376 2.007042 3.381848 3.966570 5.531976 2.128753 1.089600 2.585879 3.477418 2.721862 2.103789 2.620709 2.607536 4.531899 3.656309 2.541671 5.187158 4.422991 3.539687 4.355166 0.000000 7.097807 8.182574 2.567961 4.791441 4.737389 6.442155 2.181442 2.712671 1.091274 2.769695 3.470918 4.189930 5.228098 5.481168 5.868981 6.362363 5.371144 5.784594 7.034840 6.137486 6.917268 2.913850 0.000000 6.047972 6.683582 3.275789 5.097199 5.486722 6.967852 2.188559 2.729639 1.094804 3.470054 2.739948 4.106499 4.768503 4.599118 6.100602 5.209803 4.485009 6.585725 5.659764 4.987984 5.542989 2.362312 1.769654 0.000000 6.780414 8.261983 3.927560 5.325591 5.563510 6.779234 2.176857 3.459997 1.093703 2.720425 2.772634 4.736942 5.637436 5.805629 6.120221 6.343521 5.975882 6.424358 6.962599 6.622077 7.076715 3.606223 1.774780 1.768825 0.000000 5.710977 9.248868 3.517374 2.562124 2.795638 3.196170 2.201349 2.938215 3.476445 1.091480 2.751350 3.037411 4.153865 5.204363 2.830832 5.893421 5.963693 3.114201 7.087570 7.143866 7.625638 3.904958 3.802241 4.342480 3.711080 0.000000 6.629088 9.554130 3.997982 4.151316 4.252391 4.921033 2.164220 3.525358 2.683938 1.093781 2.793013 4.238020 5.344666 6.078799 4.573233 6.675789 6.648397 4.692665 7.668840 7.641919 8.092602 4.271931 3.047200 3.692503 2.439615 1.759540 0.000000 6.910472 9.544180 2.707455 3.319105 2.959728 4.268672 2.184747 2.806113 2.789021 1.091804 3.480609 3.561645 4.866424 5.765295 4.080512 6.686993 6.139955 3.599412 7.751503 7.275601 7.995352 3.752414 2.610217 3.804384 3.116755 1.770404 1.765311 0.000000 3.491898 7.208230 4.174619 3.191313 4.245421 4.458090 2.196389 2.848250 3.482295 2.768826 1.092958 2.720395 3.098498 3.624582 3.387168 3.818159 4.639963 4.826399 4.903723 5.572284 5.668404 3.205731 4.338297 3.771270 3.765219 2.549421 3.152825 3.764525 0.000000 3.672115 5.901462 4.063581 4.216627 5.175461 5.932442 2.189620 2.725690 2.788640 3.485074 1.094610 3.192907 3.379505 3.208220 4.802950 3.330686 3.840929 6.058367 4.027865 4.460540 4.527353 2.472061 3.776735 2.566529 3.172364 3.767074 3.798870 4.337975 1.765881 0.000000 4.794366 7.588973 4.642608 4.581826 5.352206 5.822327 2.172619 3.485434 2.723023 2.780485 1.093362 4.033906 4.576441 4.796200 4.931302 4.915270 5.512175 5.991068 5.686496 6.213243 6.277435 3.676533 3.745397 3.027113 2.531530 3.091608 2.606696 3.797049 1.765791 1.767324 0.000000 2.951961 6.560962 4.392225 2.533548 3.736818 3.950953 4.462115 3.511522 5.770271 5.069764 4.262248 2.085804 1.086253 2.178026 2.760748 2.856519 3.294411 4.349099 4.184583 4.494756 4.835636 3.697848 6.205339 5.811962 6.562960 4.588801 5.983681 5.518451 3.622010 4.220797 5.274864 0.000000 6.495622 8.477343 0.970859 2.539342 1.992001 4.182283 2.871992 1.957465 3.540279 2.949451 4.194239 2.488951 3.703301 4.591194 3.816508 5.845984 4.644065 3.238710 6.887279 5.883986 6.884410 2.796212 3.155512 4.078839 4.434952 3.220279 3.968382 2.434400 4.368786 4.623075 5.000120 4.385694 0.000000 3.944137 8.633871 4.984049 2.140087 3.239583 2.147795 4.355431 4.113391 5.894072 4.221778 4.092498 2.851302 2.964483 4.261797 1.078514 4.673214 5.464371 3.155645 6.055247 6.689521 6.923792 4.790890 6.370101 6.327830 6.391433 3.308404 4.947433 4.782136 3.123141 4.616761 4.799637 2.513604 4.644971 0.000000 4.881389 4.869134 3.354997 4.310567 4.895314 6.434467 4.443755 3.052304 4.885670 5.639704 4.802005 3.057752 2.712383 2.144108 5.412425 3.375097 1.083589 6.107014 3.869589 2.142739 3.379253 2.372188 5.017437 4.452605 5.927094 5.844380 6.547907 5.771789 4.983011 4.298709 5.828002 3.524415 3.969968 5.603836 0.000000 7.781527 11.334153 4.680927 3.140164 2.100236 2.153569 5.362792 4.997846 6.498782 4.435473 6.222606 4.460342 5.435209 6.851623 3.139241 7.875339 7.434966 1.079002 9.198941 8.817157 9.600208 6.031618 6.292770 7.301913 7.027055 3.817958 5.215022 4.005174 5.799417 7.007630 6.830562 5.377883 3.744705 4.168021 6.933758 0.000000 2.836651 2.862745 7.265118 6.876229 8.110540 8.516384 6.489846 6.076130 7.047571 7.784807 5.504313 5.707585 4.656990 3.421410 7.200229 2.152524 3.867137 8.946114 1.081042 3.405670 2.155377 5.367112 7.851046 6.388012 7.587040 7.748925 8.282257 8.537958 5.399754 4.576106 6.101017 4.924629 7.849708 6.590877 4.950623 10.006381 0.000000 5.616628 2.867212 5.471029 6.628550 7.324333 8.755181 6.093473 5.048973 6.135156 7.520883 6.112299 5.265384 4.665007 3.419569 7.624730 3.857601 2.153941 8.532730 3.401769 1.081912 2.150533 4.054782 6.393028 5.317031 7.039965 7.853151 8.252155 7.774376 6.458724 5.250410 6.964409 5.393343 6.250149 7.609368 2.477919 9.388804 4.296608 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4678,-2.354,1.476;-5.5941,.6426,-.3335;1.9161,1.9986,-1.3828;2.5557,-.8203,-.6449;3.5859,-.2565,-1.3382;4.2758,-2.1449,-.3088;1.7117,1.7263,1.0898;1.2489,1.292,-.3421;1.3901,3.2284,1.2137;3.2173,1.5214,1.3277;.9011,.9446,2.1385;1.2668,-.2073,-.5884;.1975,-1.0049,-.6898;-1.2117,-.5798,-.5943;3.0015,-1.9464,-.0339;-2.0786,-1.1517,.346;-1.7528,.3746,-1.4679;4.5868,-1.0882,-1.1074;-3.4178,-.7882,.4394;-3.0866,.7579,-1.3982;-3.9076,.1715,-.4393;.2062,1.6008,-.41;1.914,3.8009,.4465;.3167,3.4126,1.1018;1.6935,3.601,2.1962;3.4966,.4667,1.3608;3.498,1.9617,2.2888;3.8101,2.01,.5519;1.1377,-.1224,2.1276;-.1754,1.0477,1.969;1.1185,1.3237,3.1407;.3594,-2.0705,-.825;2.7434,1.5318,-1.5834;2.373,-2.5508,.6009;-1.1088,.8137,-2.2207;5.5671,-.9271,-1.5283;-4.06,-1.2398,1.1826;-3.4869,1.4957,-2.0808; 0.4470929 0.1487815 0.1344297 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= 1.09D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 8.47D-07 NBFU= 984 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= 1091 1091 1091 1091 1091 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.00345681447 -1742.06456036787 -0.061103553396 -1742.06431444037 0.000245927502 -1742.06498465818 -0.000670217809 -1742.06501727630 -0.000032618120 -1742.06502360619 -0.000006329895 -1742.06502512104 -0.000001514849 -1742.06502518387 -0.000000062830 -1742.06502520143 -0.000000017561 -1742.06502520226 -0.000000000824 -1742.06502520228 -0.000000000025 -1742.06502520209 0.000000000193 -1742.06502520220 -0.000000000115 -1742.06502520 13 1.736046986498e+03 -8.024016083582e+03 2.582663414159e+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. PT54646.500S Mon Jul 5 17:26:15 2021 -101.57485 -101.57004 -19.12269 -14.42765 -14.36358 -14.32714 -10.26602 -10.26298 -10.26026 -10.25017 -10.24083 -10.24027 -10.22511 -10.21474 -10.21257 -10.21185 -10.20914 -10.19327 -10.16478 -10.15969 -10.15731 -9.48971 -9.48473 -7.25353 -7.24866 -7.24497 -7.24452 -7.23995 -7.23953 -1.10498 -1.02817 -0.93489 -0.92835 -0.89303 -0.87695 -0.85098 -0.82811 -0.80856 -0.77319 -0.75600 -0.70091 -0.69369 -0.69148 -0.67123 -0.65071 -0.64458 -0.61856 -0.59863 -0.56437 -0.54834 -0.54255 -0.51792 -0.50735 -0.49723 -0.48705 -0.47815 -0.47278 -0.46210 -0.45988 -0.45521 -0.44352 -0.44014 -0.43095 -0.42016 -0.40358 -0.39911 -0.39570 -0.38509 -0.38408 -0.37865 -0.37175 -0.37117 -0.35392 -0.34718 -0.34186 -0.33756 -0.33550 -0.33267 -0.31933 -0.30466 -0.30400 -0.28843 -0.28406 -0.27832 -0.25780 -0.06766 -0.05263 -0.03941 -0.02308 -0.00977 -0.00539 0.00423 0.00550 0.01121 0.01375 0.01585 0.02267 0.02908 0.03201 0.03526 0.03557 0.04318 0.04436 0.04724 0.05124 0.05905 0.06203 0.06502 0.06901 0.07136 0.07671 0.07756 0.08104 0.08916 0.09164 0.09491 0.09684 0.09878 0.10301 0.10756 0.11034 0.11169 0.11403 0.11857 0.12319 0.12544 0.12764 0.13206 0.13512 0.13677 0.14181 0.14430 0.14712 0.14830 0.15304 0.15522 0.15995 0.16228 0.16477 0.16679 0.16897 0.17031 0.17318 0.18212 0.18522 0.18571 0.18944 0.19078 0.19382 0.19537 0.19739 0.20020 0.20165 0.20271 0.20468 0.21146 0.21289 0.21566 0.21628 0.22280 0.22325 0.22469 0.22634 0.22907 0.23267 0.23710 0.23902 0.23987 0.24117 0.24763 0.25135 0.25301 0.25422 0.25766 0.26017 0.26549 0.26583 0.26800 0.27056 0.27139 0.27420 0.27893 0.28589 0.29053 0.29337 0.29457 0.29883 0.30016 0.30393 0.30842 0.31064 0.31481 0.31693 0.32397 0.32575 0.33242 0.33812 0.33967 0.34560 0.34953 0.35203 0.35386 0.35567 0.36602 0.37094 0.37279 0.37873 0.38542 0.38758 0.38968 0.39204 0.39526 0.39925 0.40660 0.40936 0.41375 0.41698 0.41799 0.42103 0.42307 0.42947 0.43309 0.43821 0.44075 0.44518 0.44939 0.45129 0.45451 0.45596 0.45961 0.46674 0.46802 0.47544 0.48098 0.48562 0.48876 0.49032 0.50102 0.50393 0.50725 0.51031 0.51555 0.52208 0.52903 0.53164 0.53486 0.53574 0.54275 0.54471 0.54726 0.55199 0.55379 0.55494 0.55780 0.56172 0.56612 0.57109 0.57354 0.57834 0.58123 0.58739 0.59098 0.59236 0.59588 0.59711 0.60010 0.60476 0.60947 0.61131 0.61462 0.61603 0.62174 0.62560 0.62989 0.63325 0.63919 0.64140 0.64515 0.65048 0.65957 0.66494 0.66848 0.67298 0.67443 0.68104 0.68579 0.69278 0.69572 0.70614 0.70733 0.71121 0.71991 0.72501 0.72535 0.72962 0.73773 0.74099 0.74623 0.75347 0.75754 0.75832 0.76366 0.76604 0.76735 0.77319 0.78322 0.78445 0.78921 0.79538 0.80340 0.80693 0.81422 0.81724 0.82264 0.82773 0.84056 0.84328 0.84745 0.85428 0.85687 0.85768 0.86369 0.87514 0.87744 0.88611 0.89242 0.89759 0.90241 0.90465 0.90815 0.92175 0.92917 0.93405 0.94348 0.95373 0.96629 0.97281 0.98125 0.98257 0.98833 0.99119 0.99587 1.00016 1.00473 1.01336 1.01580 1.02291 1.02674 1.03650 1.04020 1.04268 1.04789 1.05048 1.05448 1.07138 1.07505 1.07642 1.07879 1.09121 1.09654 1.09951 1.10261 1.11113 1.11906 1.12205 1.12647 1.12813 1.13093 1.13347 1.14112 1.14479 1.14969 1.15231 1.15352 1.16231 1.16612 1.16958 1.17211 1.17651 1.18987 1.19194 1.19574 1.20108 1.20529 1.21288 1.21540 1.21969 1.22423 1.22921 1.23103 1.23711 1.24062 1.24832 1.25036 1.25289 1.25584 1.25965 1.27223 1.27462 1.28011 1.28676 1.29045 1.29542 1.29808 1.30115 1.30291 1.30571 1.31376 1.31864 1.32956 1.33340 1.33474 1.33867 1.34544 1.35048 1.35590 1.36441 1.36632 1.37219 1.38494 1.38569 1.39400 1.39914 1.40864 1.41725 1.42079 1.42541 1.42716 1.43308 1.44184 1.45145 1.45648 1.45920 1.46441 1.47203 1.48191 1.48397 1.49162 1.49277 1.50078 1.50698 1.50962 1.52430 1.52874 1.53117 1.53660 1.54609 1.55251 1.55957 1.56456 1.57062 1.57607 1.58231 1.59460 1.59546 1.60002 1.60745 1.61822 1.62296 1.62881 1.63269 1.64562 1.64868 1.66806 1.67012 1.68000 1.68607 1.68969 1.69560 1.70309 1.71475 1.72489 1.72864 1.73647 1.74520 1.74964 1.76973 1.78534 1.79067 1.80560 1.80819 1.81373 1.82483 1.82838 1.84193 1.84901 1.86000 1.86288 1.86907 1.87591 1.87966 1.89412 1.89873 1.90807 1.91598 1.91987 1.93789 1.94742 1.96102 1.96204 1.96922 1.98824 1.99647 2.01071 2.01865 2.02362 2.03265 2.03364 2.05007 2.06242 2.06515 2.07363 2.08058 2.09995 2.10538 2.11366 2.12583 2.13240 2.13932 2.14726 2.15436 2.15526 2.16568 2.17254 2.17656 2.18004 2.19436 2.19481 2.19990 2.20605 2.21191 2.22216 2.22762 2.23257 2.23841 2.25009 2.25417 2.28058 2.28368 2.28967 2.29457 2.30586 2.32117 2.34642 2.34936 2.35612 2.36327 2.36810 2.37735 2.38736 2.40079 2.40240 2.42001 2.42516 2.43808 2.45716 2.46560 2.47607 2.49174 2.49968 2.50238 2.50725 2.52864 2.53128 2.54249 2.56954 2.58680 2.59847 2.60014 2.61633 2.62917 2.63321 2.65131 2.65357 2.65767 2.69151 2.71891 2.74707 2.76099 2.77154 2.77466 2.79336 2.79862 2.80530 2.80967 2.81323 2.81952 2.83015 2.84324 2.85523 2.86203 2.86461 2.87078 2.87696 2.88236 2.88699 2.88891 2.90634 2.91356 2.91750 2.92469 2.93010 2.93942 2.95543 2.95639 2.96906 2.97310 2.98609 2.99530 3.00124 3.00657 3.01202 3.02608 3.02870 3.03987 3.05042 3.06710 3.07394 3.08238 3.08776 3.09127 3.09868 3.10522 3.11371 3.12875 3.14430 3.14817 3.15221 3.15751 3.16587 3.17887 3.18827 3.19134 3.20022 3.20368 3.21666 3.22070 3.23094 3.23884 3.24419 3.25276 3.26004 3.27083 3.27716 3.28006 3.28760 3.29245 3.30546 3.30683 3.32316 3.32456 3.33336 3.33858 3.34825 3.36041 3.36262 3.37195 3.37269 3.39650 3.40802 3.41972 3.42433 3.43077 3.43716 3.44107 3.45044 3.45330 3.46999 3.48225 3.48498 3.49264 3.49499 3.50755 3.51678 3.52774 3.54743 3.55324 3.55828 3.56655 3.58008 3.58501 3.59237 3.59469 3.61031 3.61811 3.63031 3.63767 3.65846 3.66846 3.68167 3.70852 3.71246 3.72377 3.74633 3.75817 3.76451 3.77146 3.78452 3.79740 3.79991 3.81215 3.82489 3.84421 3.84789 3.85918 3.86819 3.88190 3.89127 3.90691 3.91867 3.92132 3.93697 3.94347 3.95811 3.96529 3.98011 3.98786 3.99674 4.00356 4.02106 4.03815 4.05458 4.06640 4.07065 4.07855 4.09893 4.11264 4.12163 4.13734 4.16163 4.16369 4.17628 4.18244 4.19416 4.20774 4.22687 4.23288 4.25467 4.26330 4.26956 4.28403 4.29203 4.31009 4.31626 4.33524 4.33963 4.34980 4.35430 4.35981 4.36903 4.37465 4.37768 4.39099 4.39957 4.40873 4.41710 4.42133 4.43618 4.44226 4.45111 4.45502 4.46450 4.48019 4.48597 4.49704 4.50544 4.51133 4.52409 4.53209 4.53758 4.54149 4.57362 4.58538 4.59135 4.59728 4.60172 4.63154 4.64175 4.64920 4.65772 4.67510 4.67822 4.67913 4.69631 4.71508 4.71767 4.74517 4.75567 4.77585 4.78860 4.81222 4.82268 4.85883 4.86892 4.87857 4.90017 4.90710 4.93241 4.94789 4.94929 4.99074 5.00656 5.01609 5.01949 5.03622 5.06700 5.10846 5.13579 5.14517 5.16949 5.18264 5.19613 5.19913 5.24527 5.24822 5.25893 5.26170 5.27877 5.28363 5.31265 5.34419 5.38581 5.43087 5.44120 5.45966 5.46688 5.48729 5.51007 5.52564 5.57035 5.58168 5.60973 5.66892 5.69665 5.73683 5.78504 5.80755 5.81588 5.82887 5.83875 5.84363 5.85204 5.86758 5.87250 5.91483 5.94887 5.95858 5.96193 5.98212 6.02028 6.08244 6.08694 6.13313 6.22690 6.27457 6.49431 6.52012 6.55860 6.67734 7.08057 7.10757 7.13815 7.16451 7.17149 7.18005 7.18597 7.22532 7.24019 7.24827 7.25852 7.26094 7.26636 7.27917 7.28807 7.31835 7.33984 7.34409 7.35009 7.36032 7.37317 7.38495 7.39368 7.40063 7.41007 7.41886 7.43014 7.45342 7.49653 7.50779 7.52603 7.54958 7.57730 7.59242 7.61027 7.61851 7.64302 7.65789 7.66826 7.70358 7.73801 7.79170 7.80387 7.83048 7.83328 7.84917 7.86978 7.89570 7.89963 7.92085 7.94151 7.95026 7.97701 8.00374 8.01126 8.02080 8.02733 8.02954 8.12898 8.15510 8.22415 8.23244 8.23836 8.26411 8.30827 8.35511 8.38779 8.39521 8.42443 8.51820 8.57852 8.69274 8.73445 8.80874 8.91083 9.33161 10.02450 10.08892 10.18443 10.43881 10.50960 10.53855 10.55792 10.57078 10.66913 10.70079 10.77025 10.92499 10.97761 11.09652 11.30098 11.48411 12.28057 14.47840 14.54324 14.59028 14.88873 15.10942 23.98832 24.32467 24.41140 24.42610 24.43968 24.49596 24.53903 24.89677 24.95405 24.96774 25.14018 25.31469 25.37693 25.71482 25.76756 26.02650 26.23358 27.05291 27.24020 28.10073 28.41293 36.16915 36.21199 36.33032 50.29776 216.02863 216.11143 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.556515 -0.282909 -0.719063 -0.375252 -0.569760 -0.915444 -0.657679 0.737734 -0.195134 -0.500258 -0.399559 0.111092 -0.410659 0.751681 0.463513 1.026455 -0.274087 0.488371 -0.675670 -0.955315 1.078826 0.177758 0.159392 0.144379 0.145657 0.147298 0.144454 0.153842 0.142687 0.160718 0.142780 0.152002 0.278017 0.219725 0.161393 0.186894 0.157315 0.155323 -0.00000 -1.0037 -0.1966 0.4337 1.1109 -147.5576 -145.7757 -139.4648 3.6501 0.9917 1.8510 -3.2916 -1.5097 4.8013 3.6501 0.9917 1.8510 11.0256 -2.3781 2.2981 -30.9746 32.3339 -13.3315 -6.1056 -0.4586 7.9747 14.9200 -7690.0443 -2183.1057 -1195.2145 208.7912 -218.1085 52.7809 -26.8658 -1.0965 -27.9745 -1764.4040 -1430.5307 -545.2535 -15.2013 21.6016 -17.9404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-COPERNICIO PAULAPLA 2021-07-05T00:00:00.000 0 Single Point diniconazole_E CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0650252 RMSD=4.064e-09 Dipole=0.3980308,-0.0912362,-0.1557744 Quadrupole=-2.5561989,-1.1872216,3.7434205,-2.6240377,0.6991375,-1.2019299 PG=C01 [X(C15H17Cl2N3O1)] 0 1.4100030865 -2.4005360474 -1.3191608388 0 5.5296982557 0.6349970191 0.4394436132 0 -1.9852909393 2.1395844467 1.2161332209 0 -2.645090007 -0.7060581958 0.6105639548 0 -3.6849015415 -0.0934426367 1.2456876353 0 -4.3743860688 -2.0247687696 0.2989037737 0 -1.7208200117 1.7343467952 -1.2324162987 0 -1.3014146985 1.370579602 0.2321092535 0 -1.3750662967 3.2235639471 -1.426432612 0 -3.2224973357 1.536184 -1.4991321742 0 -0.8944397791 0.8881091283 -2.2167344895 0 -1.3466628789 -0.1132990519 0.5562236927 0 -0.2917241519 -0.9178742038 0.7277830232 0 1.1252969809 -0.5162572139 0.6475648503 0 -3.0907117092 -1.8572120709 0.0479117251 0 2.0081844688 -1.1480678721 -0.2380760736 0 1.6569646518 0.4760687668 1.4838509568 0 -4.6910185266 -0.9234631005 1.0323637973 0 3.3543386483 -0.8070149733 -0.3147567678 0 2.9973822025 0.8381438738 1.429584648 0 3.8346719254 0.1916004919 0.5249807846 0 -0.256567208 1.6693042306 0.3113847531 0 -1.9105999477 3.8424400042 -0.704577218 0 -0.3024622418 3.3998850715 -1.2959423887 0 -1.647777854 3.5475105432 -2.4348335047 0 -3.5156609039 0.4849172915 -1.4842301287 0 -3.4720487666 1.9286183772 -2.4891203816 0 -3.8282431052 2.0726685502 -0.7661292696 0 -1.1462049063 -0.1737268378 -2.1561023999 0 0.1786286669 0.98634618 -2.0242649743 0 -1.0805044012 1.216443302 -3.2429003267 0 -0.4720239211 -1.9726708779 0.91444143 0 -2.8239415402 1.6945130761 1.4189744473 0 -2.454522514 -2.502191335 -0.5372862282 0 0.9999460018 0.9623761281 2.195185553 0 -5.6795741837 -0.7279184248 1.4180646176 0 4.0090714517 -1.3053227752 -1.0159464853 0 3.3902140637 1.6058762477 2.0828875531