Gaussian 16 GINC-CIBELES02 PAULAPLA Optimization difenoconazole_RS CONF40 gas EM64L-G16RevC.01 18-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557039/Gau-25998.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557039/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF40/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF40 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7329 1.729 1.3899 1.4177 1.3965 1.4115 1.3604 1.3668 1.3359 1.4371 1.3411 1.3097 1.3084 1.3516 1.5404 1.5279 1.5376 1.5098 1.0982 1.0891 1.0893 1.0938 1.0933 1.3917 1.3938 1.0903 1.0903 1.0893 1.3872 1.3807 1.0807 1.3832 1.0814 1.3871 1.0819 1.0796 1.0786 1.3893 1.388 1.3861 1.0831 1.3841 1.0819 1.3846 1.0811 1.3861 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.5891 108.1222 118.8616 121.5847 109.6166 127.7457 102.7257 102.5111 105.6709 109.3644 110.975 107.7953 113.0101 109.8683 102.4606 109.7837 109.7837 114.9521 109.9229 109.6789 112.1701 108.0993 109.5192 108.8812 109.5501 108.542 104.6275 108.7853 111.0664 112.1761 111.8146 108.3291 123.6472 118.8255 117.0628 110.183 111.055 111.17 108.2572 107.6717 108.3878 121.8524 116.2713 121.7436 122.2677 118.836 118.8666 119.5163 120.5363 119.9332 119.1654 120.2529 120.5625 118.005 121.7668 120.2249 110.2614 123.1275 126.6105 114.8757 121.8465 123.2764 123.0803 116.5693 120.3158 119.4722 122.0402 118.4875 120.0032 119.7125 120.2836 120.1347 119.3411 120.523 119.6957 120.0272 120.276 119.8756 119.7483 120.376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -36.9955 -152.7838 85.8478 29.9319 152.5217 -86.8342 28.2103 145.0648 -93.3273 -9.0842 -129.1386 111.7191 -124.5961 56.0693 26.8667 -155.2684 -170.043 -0.9246 74.3606 -165.5857 -47.4984 -92.6434 27.4103 145.4976 1.014 -179.2705 169.2796 -11.0048 0.5702 -179.0166 -0.6103 179.6864 0.0124 179.5925 -83.3128 157.0895 38.5286 162.2621 42.6644 -75.8965 38.7228 -80.8749 160.5641 -165.8353 22.2247 -47.3396 140.7204 73.0926 -98.8474 -12.5529 105.2076 -132.8585 -131.5745 -13.8139 108.12 104.1133 -138.1262 -16.1923 -179.2812 -59.3363 61.4316 -64.4293 55.5156 176.2835 60.0114 179.9563 -59.2758 4.453 -171.2029 176.5243 0.8685 171.9169 -6.0765 -0.5516 -178.545 -175.8842 2.7453 0.0012 178.6307 -0.6302 -179.0455 177.3626 -1.0527 179.4297 -1.2251 0.7918 -179.8629 -179.1509 1.529 -0.7407 179.9392 178.0899 -1.957 0.3021 -179.7448 -177.8497 1.87 0.078 179.7977 -0.3089 -179.9156 179.7364 0.1296 -0.4503 179.936 179.8316 0.2179 179.9942 -0.0637 -0.4037 179.5384 -179.6131 0.4446 -0.0004 -179.9426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2823.8044092043 44 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= 712 RedAO= T EigKep= 1.85D-06 NBF= 712 NBsUse= 707 1.00D-06 EigRej= 9.91D-07 NBFU= 707 Berny optimization. local minimum Step number 34 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00059 0.00411 0.00487 0.00675 0.00915 0.01121 0.01288 0.01378 0.01723 0.01913 0.02098 0.02227 0.02252 0.02266 0.02268 0.02275 0.02278 0.02279 0.02282 0.02285 0.02288 0.02290 0.02307 0.02333 0.02552 0.02583 0.02625 0.02871 0.03750 0.04155 0.04432 0.04772 0.05009 0.05118 0.05561 0.05679 0.05827 0.05870 0.06367 0.07797 0.09145 0.09362 0.10268 0.11058 0.11440 0.12905 0.13680 0.14685 0.15368 0.15740 0.15919 0.15940 0.15983 0.15994 0.15997 0.16002 0.16020 0.16029 0.16169 0.16370 0.16974 0.21037 0.21942 0.22243 0.22558 0.22763 0.23270 0.23548 0.24154 0.24240 0.24549 0.24768 0.24961 0.25205 0.25716 0.27254 0.27708 0.28935 0.30523 0.31354 0.32219 0.32946 0.33671 0.33937 0.34377 0.34499 0.34812 0.34849 0.34895 0.34963 0.35235 0.35708 0.35764 0.35790 0.35831 0.35861 0.35906 0.36015 0.36038 0.36272 0.38203 0.39145 0.39328 0.40288 0.41603 0.43387 0.43604 0.43856 0.44718 0.45207 0.46187 0.47194 0.47511 0.47931 0.48180 0.48256 0.48522 0.48706 0.50944 0.52094 0.52823 0.54515 0.55078 0.60296 0.70056 -3.95945025e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33304 3.32782 2.66234 2.71733 2.68616 2.70861 2.60416 2.61907 2.56886 2.74127 2.55675 2.49717 2.49539 2.57914 2.92394 2.90508 2.91066 2.86103 2.07434 2.05728 2.05707 2.06690 2.06582 2.64413 2.64674 2.06640 2.06448 2.06289 2.63216 2.62009 2.04418 2.62350 2.04364 2.63088 2.04574 2.03921 2.03940 2.63590 2.63265 2.63314 2.04656 2.62845 2.04635 2.62774 2.04536 2.63157 2.04534 1.85352 1.88992 2.06702 2.12163 1.90925 2.23395 1.79021 1.79130 1.84213 1.90227 1.94025 1.86725 1.97424 1.93347 1.78397 1.90764 1.89891 2.01844 1.91790 1.92916 1.97284 1.88887 1.91099 1.88309 1.88972 1.91795 1.82800 1.88963 1.91680 1.95398 1.96181 1.91072 2.16467 2.06254 2.04578 1.92301 1.92378 1.92894 1.89996 1.89109 1.89634 2.13062 2.02659 2.12356 2.13223 2.05796 2.09218 2.08226 2.11117 2.08896 2.07678 2.11320 2.09243 2.05747 2.12031 2.10527 1.92708 2.14295 2.21314 2.00678 2.12497 2.15143 2.14624 2.02845 2.10749 2.08255 2.12188 2.07874 2.09138 2.07976 2.11205 2.09084 2.09043 2.10189 2.08393 2.10238 2.09686 2.08782 2.08523 2.11014 -0.64045 -2.64076 1.50638 0.58537 2.73260 -1.44253 0.41956 2.44393 -1.70546 -0.05215 -2.13956 2.05819 -2.12557 1.03304 0.45243 -2.73714 -2.96873 -0.01647 1.32242 -2.87617 -0.78581 -1.59194 0.49265 2.58302 0.01561 -3.12135 2.95227 -0.18469 0.01264 -3.12355 -0.00728 3.12946 -0.00372 3.13237 -1.48544 2.70982 0.63482 2.81379 0.72587 -1.34913 0.65468 -1.43324 2.77495 -2.92560 0.37355 -0.85667 2.44248 1.23970 -1.74434 -0.32057 1.72316 -2.40086 -2.39095 -0.34723 1.81195 1.69354 -2.54592 -0.38675 -3.11566 -1.01845 1.07805 -1.11493 0.98227 3.07878 1.07801 -3.10797 -1.01146 0.08363 -2.98042 3.06906 0.00501 2.98860 -0.10963 -0.00624 -3.10447 -3.05365 0.04482 0.01476 3.11324 -0.01229 -3.11159 3.08511 -0.01419 3.12459 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-0.00023 0.00004 0.00006 0.00004 0.00006 -0.00006 -0.00003 -0.00005 -0.00002 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 0.00001 -0.00004 -0.00001 -0.00008 -0.00005 -0.00005 -0.00002 0.00010 0.00007 0.00007 0.00004 -0.00007 -0.00006 -0.00004 -0.00003 0.00008 0.00005 0.00005 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 3.33305 3.32784 2.66233 2.71733 2.68615 2.70858 2.60418 2.61906 2.56879 2.74126 2.55672 2.49719 2.49540 2.57909 2.92394 2.90505 2.91066 2.86105 2.07434 2.05728 2.05706 2.06689 2.06581 2.64412 2.64672 2.06640 2.06447 2.06289 2.63214 2.62010 2.04417 2.62350 2.04363 2.63085 2.04574 2.03921 2.03940 2.63592 2.63263 2.63311 2.04656 2.62846 2.04635 2.62774 2.04535 2.63154 2.04534 1.85360 1.88994 2.06699 2.12167 1.90927 2.23398 1.79022 1.79131 1.84214 1.90224 1.94028 1.86730 1.97418 1.93346 1.78399 1.90762 1.89889 2.01843 1.91795 1.92915 1.97276 1.88886 1.91098 1.88312 1.88976 1.91797 1.82802 1.88960 1.91681 1.95397 1.96182 1.91071 2.16463 2.06259 2.04576 1.92303 1.92378 1.92892 1.89997 1.89109 1.89633 2.13059 2.02659 2.12359 2.13223 2.05797 2.09217 2.08223 2.11119 2.08897 2.07678 2.11319 2.09244 2.05745 2.12032 2.10528 1.92706 2.14295 2.21316 2.00676 2.12495 2.15146 2.14622 2.02848 2.10748 2.08257 2.12185 2.07876 2.09138 2.07976 2.11205 2.09081 2.09046 2.10189 2.08393 2.10238 2.09687 2.08780 2.08521 2.11017 -0.64027 -2.64064 1.50651 0.58514 2.73235 -1.44282 0.41950 2.44387 -1.70553 -0.05224 -2.13964 2.05813 -2.12567 1.03291 0.45294 -2.73665 -2.96916 -0.01639 1.32255 -2.87605 -0.78568 -1.59244 0.49215 2.58252 0.01547 -3.12128 2.95269 -0.18406 0.01263 -3.12363 -0.00715 3.12935 -0.00380 3.13237 -1.48535 2.70994 0.63488 2.81385 0.72596 -1.34910 0.65479 -1.43310 2.77503 -2.92576 0.37340 -0.85683 2.44232 1.23956 -1.74448 -0.32037 1.72333 -2.40069 -2.39072 -0.34702 1.81214 1.69375 -2.54573 -0.38657 -3.11592 -1.01870 1.07778 -1.11521 0.98202 3.07850 1.07779 -3.10817 -1.01169 0.08367 -2.98035 3.06910 0.00508 2.98854 -0.10966 -0.00629 -3.10449 -3.05365 0.04479 0.01475 3.11319 -0.01230 -3.11158 3.08507 -0.01421 3.12451 -0.03391 0.02552 -3.13291 -3.12637 0.03267 -0.02657 3.13246 3.10000 -0.04464 0.00851 -3.13613 -3.09828 0.04178 -0.00354 3.13652 -0.00639 -3.13969 3.13817 0.00488 -0.00352 -3.14032 3.13964 0.00283 3.13999 -0.00063 -0.00996 3.13261 -3.13499 0.00562 0.00182 -3.14075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000021 0.001137 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.813501e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.761 1.4089 1.438 1.4215 1.4333 1.3781 1.386 1.3594 1.4506 1.353 1.3214 1.3205 1.3648 1.5473 1.5373 1.5403 1.514 1.0977 1.0887 1.0886 1.0938 1.0932 1.3992 1.4006 1.0935 1.0925 1.0916 1.3929 1.3865 1.0817 1.3883 1.0814 1.3922 1.0826 1.0791 1.0792 1.3949 1.3931 1.3934 1.083 1.3909 1.0829 1.3905 1.0824 1.3926 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.199 108.2842 118.4313 121.5604 109.3919 127.9958 102.5717 102.6337 105.5461 108.9923 111.168 106.9855 113.1154 110.7798 102.2138 109.2998 108.7995 115.6481 109.8874 110.5326 113.0353 108.224 109.4916 107.893 108.2732 109.8906 104.7365 108.2677 109.8246 111.955 112.4037 109.4759 124.0262 118.1747 117.2145 110.1804 110.2245 110.5203 108.8597 108.3517 108.6525 122.0753 116.1153 121.671 122.1678 117.9126 119.8731 119.3045 120.9609 119.6888 118.9909 121.0776 119.8873 117.8846 121.485 120.6232 110.4138 122.7818 126.8038 114.9799 121.7515 123.2678 122.9703 116.2216 120.7504 119.3215 121.575 119.1032 119.8271 119.1613 121.0115 119.796 119.7731 120.4292 119.4006 120.4573 120.1415 119.623 119.4747 120.9022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -36.6953 -151.3046 86.309 33.5391 156.5665 -82.651 24.039 140.0268 -97.7156 -2.9879 -122.5875 117.9255 -121.7863 59.1886 25.9221 -156.8263 -170.0956 -0.9439 75.7691 -164.7924 -45.0233 -91.2117 28.2268 147.9959 0.8944 -178.8404 169.1526 -10.5822 0.7241 -178.966 -0.4168 179.3046 -0.2133 179.4715 -85.1096 155.2615 36.3727 161.2183 41.5894 -77.2994 37.5104 -82.1185 158.9927 -167.6243 21.4028 -49.0834 139.9437 71.0294 -99.9434 -18.367 98.7296 -137.559 -136.9911 -19.8945 103.8169 97.0329 -145.8704 -22.159 -178.5139 -58.353 61.7679 -63.881 56.2799 176.4009 61.7657 -178.0734 -57.9525 4.7914 -170.7653 175.8439 0.2873 171.234 -6.2813 -0.3577 -177.873 -174.9614 2.5679 0.8459 178.3752 -0.7039 -178.2811 176.764 -0.8132 179.0261 -1.94 1.4648 -179.5013 -179.1333 1.868 -1.5267 179.4746 177.6212 -2.5546 0.4902 -179.6855 -177.5228 2.3907 -0.2058 179.7077 -0.3676 -179.8927 179.8038 0.2787 -0.1999 -179.9259 179.8883 0.1623 179.9082 -0.0356 -0.5699 179.4863 -179.6224 0.3215 0.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0568970151 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.985197 0.000000 4.506097 10.338932 0.000000 2.948581 11.194128 2.220476 0.000000 4.999835 5.858327 6.316876 6.448238 0.000000 4.060665 8.684464 3.090909 3.634225 5.708374 0.000000 5.253070 8.376345 3.190846 4.443745 6.046986 1.335933 0.000000 5.070000 6.706817 4.872646 5.532019 4.976426 2.173907 2.243047 0.000000 3.160929 10.003489 1.389896 1.396479 5.678532 2.471586 3.137316 4.307774 0.000000 4.864314 11.197493 1.417690 2.335107 6.721981 4.432198 4.587952 6.153238 2.250956 0.000000 3.469403 9.928272 2.392544 2.374376 6.252075 1.437128 2.420989 3.562187 1.540356 3.575533 0.000000 4.051192 11.878406 2.305377 1.411499 6.979130 4.709284 5.253276 6.571161 2.273478 1.537606 3.534894 0.000000 2.735895 8.809700 2.405573 2.439850 4.160789 2.760831 3.404865 3.875187 1.527937 3.013939 2.511383 3.148786 0.000000 6.303891 12.247304 2.395511 3.553377 8.076779 5.437424 5.349618 7.207758 3.543864 1.509847 4.596080 2.569555 4.460467 0.000000 1.732855 8.682710 3.709877 3.011612 3.621994 3.433527 4.343680 4.165461 2.574481 4.159551 3.229791 3.886161 1.391727 5.657810 0.000000 3.999969 7.914924 2.741845 3.621139 3.645064 3.180649 3.310131 3.750846 2.516113 3.347202 3.398679 4.004667 1.393794 4.615497 2.375845 0.000000 2.656160 7.690517 4.827702 4.374500 2.351797 4.279329 5.038100 4.336689 3.845176 5.243711 4.422750 5.119387 2.427507 6.728470 1.387225 2.756450 0.000000 4.494451 6.813088 4.119359 4.815708 2.400279 4.080236 4.173149 3.943918 3.804263 4.613722 4.549113 5.205817 2.429757 5.863659 2.765056 1.380684 2.401872 0.000000 3.954207 6.675129 4.986134 5.115756 1.360352 4.542797 4.953525 4.217264 4.319836 5.429094 4.960544 5.675013 2.800988 6.814721 2.393414 2.386816 1.383227 1.387083 0.000000 3.933040 7.754618 4.203086 4.447875 5.043469 1.341113 2.187760 1.308415 3.370601 5.449235 2.494716 5.617172 3.110524 6.595520 3.303773 3.452711 3.792150 3.930115 4.066701 0.000000 5.701360 7.181866 4.299828 5.457979 5.605173 2.066595 1.309681 1.351582 4.120284 5.638500 3.444190 6.315512 3.957430 6.479031 4.659723 3.612996 5.015858 4.056897 4.733080 2.074828 0.000000 5.992233 4.493825 6.972390 7.368411 1.366764 5.973307 6.118424 4.766687 6.422299 7.551752 6.784738 7.964649 4.974841 8.831176 4.599414 4.266732 3.422126 2.968494 2.348092 5.172910 5.407248 0.000000 6.034494 3.991637 6.754841 7.298427 2.423037 5.243902 5.292300 3.681064 6.207564 7.570099 6.276435 8.042511 4.920705 8.802490 4.691586 4.232477 3.753395 3.168286 2.835147 4.329698 4.385874 1.389318 0.000000 7.254601 3.986407 8.195339 8.647812 2.343435 7.327866 7.385783 6.029240 7.725085 8.684650 8.151221 9.149399 6.259056 9.914517 5.882520 5.459821 4.642429 4.099011 3.555167 6.530267 6.613145 1.388014 2.409059 0.000000 7.329792 2.700295 7.825171 8.532722 3.669794 6.115995 5.979074 4.249665 7.369643 8.718312 7.297257 9.287714 6.175629 9.864808 6.029806 5.406533 5.130923 4.385805 4.204557 5.166070 4.875392 2.397189 1.386126 2.771938 0.000000 8.360050 2.699787 9.098346 9.710966 3.619854 7.973748 7.892182 6.390738 8.685854 9.702946 8.959280 10.261024 7.286821 10.870320 6.995157 6.414554 5.811836 5.101568 4.721163 7.110111 6.947294 2.400757 2.781412 1.384095 2.404029 0.000000 8.388902 1.728990 8.927989 9.654793 4.129599 7.440296 7.266673 5.625024 8.524582 9.712111 8.578171 10.317536 7.245712 10.841579 7.052928 6.385877 6.009369 5.213307 4.975711 6.520378 6.181791 2.764838 2.401170 2.395349 1.384627 1.386072 0.000000 4.976943 10.697511 2.066377 2.960430 6.084159 4.833935 4.930592 6.265242 2.733102 1.098230 4.192191 2.172826 2.920562 2.145347 4.005520 2.942784 4.867562 4.023449 4.875461 5.679867 5.802411 6.952613 7.130111 7.989115 8.296472 9.047307 9.178589 0.000000 2.877865 10.253494 3.287912 2.489030 6.411624 2.055232 3.282586 3.899143 2.155137 4.270181 1.089105 3.851568 2.911239 5.365940 3.167179 4.034145 4.373039 5.043730 5.171513 2.643610 4.109666 7.010940 6.531573 8.394317 7.588516 9.237935 8.877991 4.874082 0.000000 4.406036 10.714958 2.502758 2.755566 7.273173 2.073166 2.650360 4.222868 2.163844 3.672644 1.089297 3.706967 3.431786 4.365468 4.271380 4.194300 5.491129 5.429944 5.972642 3.293693 3.850146 7.762947 7.197378 9.116540 8.141669 9.877525 9.436906 4.488714 1.768401 0.000000 4.780916 12.896976 2.961242 2.045250 8.060778 5.345504 5.874827 7.346845 3.066007 2.197780 4.047487 1.093793 4.158875 2.627099 4.863958 5.034538 6.142244 6.274127 6.751054 6.348160 7.032125 9.038028 9.070118 10.235820 10.296067 11.336020 11.357868 3.008925 4.295290 3.960276 0.000000 4.002080 11.998789 3.149552 2.072964 6.763363 5.430500 6.031738 7.119721 2.969370 2.192959 4.336450 1.093346 3.393852 3.229446 3.864700 4.217377 4.951367 5.228841 5.544820 6.172273 6.982237 7.871646 8.133271 8.979964 9.437168 10.175976 10.375531 2.336056 4.530635 4.671374 1.773117 0.000000 6.797964 12.974542 3.339789 4.108222 8.563268 6.419100 6.392563 8.169348 4.340755 2.145758 5.514157 2.860722 5.132926 1.090285 6.217629 5.299367 7.242953 6.456603 7.347337 7.526897 7.491801 9.408146 9.513013 10.428004 10.617517 11.446444 11.527171 2.479422 6.192412 5.332845 2.773473 3.219612 0.000000 6.516128 12.835467 2.664840 3.607739 8.784072 5.441172 5.391760 7.373323 3.721557 2.156639 4.481435 2.806424 4.915072 1.090260 6.085737 5.245083 7.270455 6.569614 7.475635 6.689620 6.621478 9.510404 9.367096 10.660765 10.406446 11.585604 11.463407 3.060717 5.203100 4.015670 2.509559 3.661750 1.766970 0.000000 6.946541 11.886151 2.682248 4.341410 8.120837 5.565133 5.216242 7.146257 4.014720 2.157335 4.972302 3.509077 4.779987 1.089293 6.081898 4.629186 7.035326 5.805848 6.915698 6.721502 6.267411 8.745085 8.667730 9.768203 9.629866 10.633634 10.564040 2.488899 5.874644 4.726041 3.690023 4.135724 1.759638 1.767621 0.000000 4.867896 8.232928 2.351485 3.873507 4.519327 3.305479 3.049088 4.016193 2.683183 3.018091 3.537221 4.046879 2.136284 4.028697 3.357336 1.080749 3.836849 2.124869 3.361752 3.864445 3.498660 4.976865 4.833388 6.087414 5.851346 6.925764 6.816869 2.659659 4.388472 4.095040 4.985036 4.418410 4.787596 4.678012 3.836739 0.000000 2.774994 7.859968 5.801802 5.067199 2.575191 5.060221 5.925380 4.970436 4.717269 6.171752 5.177927 5.866069 3.405201 7.673956 2.149011 3.837783 1.081408 3.381006 2.139058 4.405199 5.826933 3.643409 4.081882 4.735897 5.406507 5.913630 6.191113 5.814340 4.934187 6.259646 6.841378 5.602998 8.140636 8.185644 8.044284 4.918049 0.000000 5.575866 6.263221 4.724092 5.730395 2.662943 4.755154 4.570636 4.349346 4.652781 5.192862 5.364835 5.994130 3.404886 6.277757 3.846906 2.140570 3.385076 1.081922 2.149585 4.614484 4.295203 2.859150 3.083241 3.748760 4.083404 4.611497 4.744770 4.515486 5.962114 6.158568 7.044975 6.030002 6.855139 7.044915 6.042577 2.447621 4.277910 0.000000 3.303022 8.028680 4.739256 4.475021 4.971329 2.132283 3.215411 2.135953 3.654973 5.855979 2.827137 5.756422 3.292967 7.111023 3.043379 3.908471 3.479608 4.270529 4.061656 1.079595 3.133557 5.224111 4.498523 6.586183 5.417621 7.241768 6.736194 6.077646 2.550834 3.725274 6.479812 6.200659 7.972902 7.196108 7.370138 4.528378 3.863785 5.083295 0.000000 6.720922 6.802725 4.972176 6.376340 6.031070 3.106045 2.090313 2.142414 5.006233 6.267412 4.430790 7.114581 4.805648 6.966528 5.567615 4.214060 5.797505 4.504303 5.302254 3.115639 1.078611 5.636794 4.549249 6.703721 4.775851 6.860377 5.994251 6.362262 5.159254 4.724271 7.827328 7.782671 7.978745 7.144886 6.595663 3.929194 6.622862 4.486904 4.145237 0.000000 5.272637 4.827813 5.962719 6.461006 2.719627 4.204065 4.341735 2.656080 5.342919 6.887974 5.270552 7.307197 4.165267 8.132952 3.990385 3.636702 3.286688 2.856053 2.616082 3.248311 3.473582 2.167901 1.083066 3.402704 2.127555 3.864123 3.371762 6.577607 5.509220 6.186638 8.295247 7.494404 8.904437 8.609536 8.051145 4.257709 3.731162 3.041619 3.450490 3.810480 0.000000 7.500323 4.843653 8.575462 8.921559 2.551552 8.008404 8.122669 6.899343 8.113504 8.902005 8.697602 9.313946 6.607372 10.135315 6.164060 5.842248 4.876834 4.468423 3.845305 7.277511 7.458867 2.141451 3.386576 1.081928 3.853844 2.143968 3.379004 8.120083 8.918512 9.681195 10.407036 9.021477 10.546211 10.944135 10.026047 6.500282 4.885521 4.142443 7.275746 7.596069 4.297211 0.000000 7.630781 2.852077 7.939074 8.724519 4.551488 5.929478 5.704400 3.879616 7.504448 8.963405 7.224787 9.557260 6.468511 10.051826 6.414203 5.756039 5.683104 4.931728 4.875667 4.957273 4.485199 3.374602 2.135125 3.853034 1.081112 3.386091 2.146284 8.654381 7.526145 7.988432 10.515064 9.819761 10.880841 10.502545 9.788273 6.105199 5.998774 4.674298 5.289449 4.280790 2.432486 4.934926 0.000000 9.331760 2.846175 10.069871 10.697438 4.482577 9.043350 8.932341 7.458132 9.693887 10.613713 10.016729 11.191797 8.276797 11.754194 7.973473 7.372744 6.753523 6.034935 5.657587 8.190988 7.982690 3.380976 3.862487 2.140557 3.384195 1.081075 2.144960 9.904233 10.300772 10.933057 12.274472 11.057716 12.286551 12.509145 11.489468 7.855614 6.801968 5.478760 8.314852 7.841482 4.945163 2.470676 4.280502 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3349296 0.0877543 0.0828374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.987257 0.000000 4.575684 10.400809 0.000000 3.017481 11.265639 2.253632 0.000000 5.045843 5.911778 6.353912 6.509555 0.000000 4.049958 8.699473 3.142595 3.669906 5.753696 0.000000 5.277205 8.369232 3.270954 4.516602 6.089856 1.359384 0.000000 5.036977 6.705091 4.952919 5.589013 5.027771 2.195588 2.265444 0.000000 3.205734 10.046342 1.408850 1.421457 5.709543 2.500981 3.196511 4.356964 0.000000 4.953618 11.304841 1.437950 2.355843 6.781575 4.498647 4.692913 6.256897 2.276595 0.000000 3.489325 9.958674 2.407859 2.387391 6.299321 1.450616 2.452841 3.597622 1.547281 3.597792 0.000000 4.203216 12.029756 2.318884 1.433334 7.127612 4.758607 5.334594 6.668433 2.313740 1.540256 3.539174 0.000000 2.773037 8.864653 2.431530 2.469737 4.184711 2.807332 3.475614 3.940491 1.537303 3.049733 2.538731 3.239123 0.000000 6.419073 12.301407 2.408102 3.620172 8.094342 5.505035 5.438338 7.297469 3.585385 1.513994 4.639067 2.585206 4.486700 0.000000 1.763768 8.707465 3.748375 3.058210 3.645044 3.446675 4.379954 4.176468 2.593913 4.215576 3.252559 4.016083 1.399212 5.712308 0.000000 4.044370 8.003638 2.749497 3.647394 3.667719 3.253493 3.402894 3.867912 2.521551 3.367211 3.432627 4.080998 1.400593 4.596563 2.389960 0.000000 2.685848 7.716260 4.864373 4.424626 2.369801 4.300846 5.071932 4.351704 3.867147 5.299920 4.454745 5.259367 2.438124 6.769438 1.392880 2.771712 0.000000 4.539138 6.909344 4.132767 4.852459 2.416877 4.144010 4.245254 4.053766 3.816249 4.643890 4.586442 5.307106 2.439626 5.845182 2.779563 1.386494 2.415505 0.000000 3.988601 6.735352 5.007982 5.158106 1.378063 4.578069 4.993847 4.269456 4.333309 5.472017 4.991405 5.800539 2.807151 6.822063 2.400085 2.394094 1.388295 1.392200 0.000000 3.887130 7.772035 4.262769 4.482523 5.097060 1.352976 2.213551 1.320505 3.402152 5.523546 2.520170 5.686559 3.159977 6.668312 3.305267 3.545168 3.806472 4.018298 4.112861 0.000000 5.704564 7.164670 4.391531 5.534028 5.650533 2.091922 1.321446 1.364823 4.183107 5.759968 3.481712 6.419578 4.034765 6.579200 4.689588 3.732824 5.043306 4.157679 4.781819 2.096387 0.000000 6.017298 4.528474 7.009330 7.428038 1.385953 5.999927 6.135058 4.792103 6.449634 7.620750 6.819110 8.109470 5.001943 8.852582 4.614914 4.305073 3.433360 3.009660 2.374569 5.206773 5.422462 0.000000 6.017001 4.028676 6.774792 7.331881 2.443483 5.244343 5.280176 3.682057 6.212828 7.623011 6.285867 8.150463 4.931625 8.812419 4.678976 4.270847 3.740838 3.217841 2.851927 4.339375 4.372385 1.394856 0.000000 7.289871 4.023528 8.245911 8.721140 2.359648 7.361320 7.409146 6.056111 7.764721 8.771324 8.193687 9.315475 6.297592 9.948656 5.909083 5.508469 4.662474 4.146926 3.588602 6.567107 6.632796 1.393138 2.423550 0.000000 7.302416 2.730482 7.850607 8.567516 3.697005 6.106924 5.952286 4.231088 7.377331 8.781927 7.300881 9.396162 6.193664 9.882588 6.019026 5.458807 5.122331 4.449577 4.230813 5.162854 4.841634 2.406401 1.393396 2.789601 0.000000 8.380041 2.730138 9.151061 9.782039 3.643520 7.998354 7.902850 6.404628 8.724251 9.796113 8.995202 10.422650 7.328007 10.909204 7.017018 6.474497 5.828560 5.163586 4.759343 7.137108 6.951982 2.408959 2.798161 1.390916 2.421122 0.000000 8.375552 1.761006 8.964771 9.703248 4.151078 7.441882 7.251506 5.615309 8.543755 9.789911 8.592088 10.447925 7.272463 10.868416 7.052790 6.441969 6.007666 5.276189 5.004597 6.525353 6.159763 2.767477 2.408478 2.403253 1.390540 1.392565 0.000000 4.993258 10.811047 2.071220 2.920254 6.103826 4.876822 5.032842 6.354035 2.706205 1.097693 4.179791 2.174304 2.896738 2.159375 3.994216 2.929723 4.863368 4.024315 4.874971 5.725033 5.924587 6.997734 7.165695 8.058668 8.354122 9.132834 9.253537 0.000000 2.885074 10.304486 3.291157 2.467985 6.481356 2.068150 3.314440 3.938944 2.148105 4.269502 1.088668 3.831507 2.936309 5.395852 3.195170 4.073298 4.420166 5.095301 5.220818 2.673668 4.148906 7.069336 6.565094 8.459003 7.614645 9.295622 8.913388 4.831250 0.000000 4.440598 10.727827 2.476788 2.757966 7.302514 2.083989 2.663028 4.257569 2.152962 3.655635 1.088554 3.658251 3.439840 4.377991 4.289419 4.196727 5.514941 5.438770 5.984958 3.324257 3.876162 7.779212 7.192187 9.139647 8.130633 9.894523 9.434142 4.449239 1.782283 0.000000 4.930560 12.989085 2.918014 2.057565 8.196736 5.305942 5.858179 7.357712 3.057503 2.197364 3.971714 1.093756 4.215092 2.659226 4.976555 5.073752 6.271354 6.346364 6.858327 6.336851 7.040961 9.154284 9.130079 10.379650 10.346876 11.464220 11.438661 3.036870 4.204016 3.818773 0.000000 4.202797 12.267339 3.194633 2.076606 7.019132 5.529952 6.170304 7.288078 3.040064 2.202479 4.372213 1.093183 3.550072 3.219741 4.071265 4.374465 5.184103 5.426280 5.772611 6.301255 7.155888 8.128404 8.347393 9.263370 9.654602 10.456392 10.620959 2.363238 4.534163 4.643481 1.785680 0.000000 6.922917 13.064493 3.358631 4.164433 8.605911 6.489648 6.490706 8.270441 4.382806 2.151779 5.552807 2.875672 5.169521 1.093493 6.285609 5.298603 7.302452 6.460333 7.377443 7.604860 7.606081 9.459187 9.550029 10.496096 10.665001 11.521180 11.587706 2.508604 6.213249 5.337061 2.841206 3.193630 0.000000 6.656772 12.848888 2.652376 3.699760 8.804464 5.483528 5.433223 7.429756 3.765291 2.151569 4.517159 2.818440 4.945803 1.092474 6.154581 5.219257 7.324109 6.545452 7.485676 6.742532 6.673257 9.520759 9.356314 10.681371 10.393104 11.601268 11.459064 3.065477 5.238536 4.019652 2.517500 3.645911 1.778074 0.000000 7.014799 11.883102 2.683347 4.390202 8.059048 5.624362 5.300239 7.217935 4.032336 2.154656 5.009955 3.518152 4.759655 1.091637 6.080865 4.553543 7.009897 5.717774 6.850851 6.777107 6.357077 8.691315 8.616381 9.722672 9.591786 10.598698 10.528360 2.488493 5.900017 4.749137 3.713961 4.128514 1.771741 1.774263 0.000000 4.901881 8.353248 2.325846 3.872894 4.551742 3.380679 3.159392 4.157467 2.665854 3.006262 3.552411 4.073179 2.133140 3.968256 3.365385 1.081733 3.852937 2.141629 3.376962 3.965190 3.651515 5.031132 4.892946 6.155587 5.930712 7.010849 6.902067 2.645145 4.405083 4.070932 4.965551 4.518665 4.749204 4.597257 3.728826 0.000000 2.804044 7.848913 5.844766 5.127697 2.583640 5.065848 5.940677 4.947410 4.745036 6.238068 5.209294 6.023179 3.418927 7.731246 2.158588 3.852933 1.081445 3.391475 2.141053 4.390978 5.823787 3.633784 4.041476 4.734382 5.364481 5.902245 6.155950 5.816124 4.984085 6.289594 6.998321 5.853034 8.218506 8.261120 8.031333 4.933933 0.000000 5.620306 6.380620 4.743069 5.772574 2.662046 4.828468 4.652207 4.476746 4.671283 5.230088 5.407648 6.096681 3.421141 6.253906 3.861901 2.154968 3.393241 1.082559 2.147594 4.713528 4.413524 2.894924 3.145801 3.792621 4.168943 4.680096 4.825657 4.540470 6.018240 6.170463 7.116735 6.229725 6.856091 7.007528 5.946571 2.484159 4.279586 0.000000 3.221906 8.061164 4.778545 4.484681 5.028911 2.139162 3.240197 2.148374 3.666650 5.902549 2.846272 5.806529 3.320344 7.165131 3.027038 3.978488 3.486897 4.346791 4.105441 1.079102 3.154962 5.267579 4.522248 6.630533 5.430464 7.278499 6.754025 6.081965 2.581184 3.758597 6.462003 6.304992 8.028490 7.244537 7.403436 4.600803 3.844900 5.168985 0.000000 6.728849 6.771893 5.073817 6.461779 6.073261 3.132506 2.100437 2.154847 5.075430 6.406360 4.469553 7.231201 4.887549 7.078968 5.601003 4.340468 5.825168 4.611485 5.352215 3.137309 1.079202 5.646207 4.531321 6.717423 4.733671 6.857342 5.963739 6.515457 5.198561 4.749440 7.846531 7.973805 8.109978 7.197844 6.702061 4.101265 6.616598 4.619269 4.167105 0.000000 5.231328 4.871125 5.964544 6.471849 2.727149 4.196580 4.324628 2.664141 5.328976 6.916543 5.268354 7.382078 4.155467 8.126794 3.953440 3.658205 3.251887 2.888253 2.610818 3.256615 3.461594 2.168053 1.082991 3.412564 2.140646 3.881032 3.384262 6.582602 5.532497 6.174080 8.316257 7.665666 8.919610 8.585288 7.992066 4.299594 3.672449 3.088516 3.474873 3.798445 0.000000 7.545506 4.888493 8.621439 8.994113 2.551001 8.041873 8.149123 6.927003 8.150516 8.983174 8.738951 9.485565 6.639446 10.163334 6.191293 5.875851 4.896001 4.495909 3.867649 7.313271 7.482288 2.140948 3.396492 1.082881 3.872303 2.158540 3.393382 8.180875 8.981366 9.702192 10.570677 9.312191 10.609669 10.964802 9.967886 6.550901 4.891519 4.157816 7.316461 7.615220 4.298878 0.000000 7.589283 2.872052 7.963362 8.752584 4.583538 5.912931 5.666624 3.850471 7.508985 9.025191 7.222490 9.650079 6.487203 10.071470 6.399061 5.815438 5.673223 5.003139 4.904678 4.946960 4.437476 3.388130 2.147288 3.871946 1.082357 3.401791 2.151660 8.713802 7.545582 7.973971 10.538079 10.016517 10.927594 10.485171 9.762388 6.193763 5.952800 4.771846 5.298327 4.221664 2.457622 4.954639 0.000000 9.361958 2.865437 10.130603 10.778499 4.510400 9.071188 8.945540 7.471504 9.740211 10.718170 10.057540 11.368402 8.325487 11.801759 8.004425 7.437850 6.778820 6.100139 5.701954 8.219263 7.988068 3.393571 3.880484 2.152289 3.399533 1.082349 2.150442 10.004505 10.362916 10.953731 12.422165 11.356830 12.373260 12.532225 11.460009 7.946251 6.800685 5.548240 8.352440 7.838181 4.963309 2.497473 4.292656 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3279449 0.0865743 0.0820519 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2787.0191670661 44 44 44 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 -0.0552696230 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2803.9060756344 44 44 44 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 -0.0569654056 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.6598121069 44 44 44 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 -0.0564614066 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2793.1887027900 44 44 44 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 -0.0557595882 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.5037774060 44 44 44 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 -0.0564901682 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.9684644038 44 44 44 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 -0.0563988121 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.0888314337 44 44 44 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 -0.0564419535 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.3144324884 44 44 44 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 -0.0564490848 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.2064722684 44 44 44 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 -0.0564378147 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.1876705434 44 44 44 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 -0.0564376990 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.2439878363 44 44 44 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 -0.0564476909 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.2045761622 44 44 44 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 -0.0564475601 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.0818291939 44 44 44 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 -0.0564418694 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.0700488740 44 44 44 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 -0.0564353040 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.3885139171 44 44 44 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 -0.0563954704 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.9301325843 44 44 44 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 -0.0564297724 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.4095148287 44 44 44 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 -0.0563730118 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4587974501 44 44 44 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 -0.0563163334 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.0107211492 44 44 44 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 -0.0563233737 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.8921030231 44 44 44 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 -0.0564251430 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.7979167750 44 44 44 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 -0.0563139509 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.4350920272 44 44 44 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 -0.0563755762 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.6997122565 44 44 44 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 -0.0563076417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.2284535071 44 44 44 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 -0.0563548377 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.9441900682 44 44 44 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 -0.0563274923 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.5708281761 44 44 44 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 -0.0563898377 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.4703350619 44 44 44 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 -0.0563792091 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.2090717532 44 44 44 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 -0.0563526702 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.7659458114 44 44 44 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 -0.0563421913 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.1110607811 44 44 44 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 -0.0563494227 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.9729317859 44 44 44 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 -0.0564188495 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.5322493092 44 44 44 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 -0.0563768120 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.5443113460 44 44 44 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 -0.0563808928 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= 712 RedAO= T EigKep= 1.01D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.96D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33074766900 -2044.56234640552 -0.231598736516 -2044.88125925973 -0.318912854211 -2044.90973485013 -0.028475590394 -2044.93751753976 -0.027782689639 -2044.93838905786 -0.000871518096 -2044.93856933144 -0.000180273583 -2044.93858427961 -0.000014948165 -2044.93858538870 -0.000001109093 -2044.93858560505 -0.000000216345 -2044.93858561657 -0.000000011525 -2044.93858561804 -0.000000001468 -2044.93858561802 0.000000000021 -2044.93858561820 -0.000000000178 -2044.93858561829 -0.000000000097 -2044.93858561821 0.000000000083 -2044.93858562 16 2.039057232576e+03 -1.045608802144e+04 3.548344691059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 1.54601976e+00 -7.27532993e-01 7.11035046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005072186 0.004872297 0.013040147 -0.011347311 -0.009039138 -0.001630536 0.000099740 -0.013745088 -0.006815653 0.006057288 0.004724970 0.013945549 -0.002051752 0.012377569 0.000248678 0.007763420 0.005656159 0.007900201 0.010554423 -0.009418844 -0.012999816 -0.015087858 -0.001576756 0.001694274 -0.010069447 -0.003177744 0.004697585 0.004849561 0.005621569 -0.007654078 0.007162830 -0.000564581 0.005658186 0.008719245 0.007092986 -0.006594112 -0.000214240 0.001482691 -0.002311385 0.002438614 -0.001396863 -0.002734537 -0.002868810 -0.001030086 -0.003652874 0.001103466 -0.002700143 -0.004761257 -0.002179943 0.004320020 0.002079907 -0.000908265 -0.001452114 -0.005140893 0.006336539 -0.002512628 0.001623941 -0.002560238 0.009855820 0.013813542 -0.009943578 -0.011345012 -0.009520283 -0.005418063 -0.004335661 -0.002223787 0.004174029 -0.002560222 0.003548641 -0.001158015 0.004770173 -0.001775262 0.001159329 -0.004928921 0.002469688 -0.003941645 0.002776042 -0.002873484 0.005025951 0.003870581 0.000836613 -0.001319597 -0.000414384 0.000729967 -0.000202254 0.001854234 -0.000833878 0.000570416 0.000797985 -0.002164147 -0.000140752 -0.000926126 0.000775327 -0.001393031 0.001049660 0.000742788 0.000971706 0.002222113 -0.000794661 0.000144167 -0.000911512 0.001962098 -0.001643016 -0.001209757 -0.000716040 0.001835342 -0.000699131 0.000626900 -0.000787648 -0.000121574 -0.000138859 -0.001464469 0.000245405 0.000238361 0.000567444 0.000250047 -0.000429124 -0.000181737 -0.000411651 -0.000424403 0.000649174 0.000948666 -0.000334124 0.001230807 0.000931684 0.000093212 -0.000468422 -0.001121256 0.000261164 -0.001135586 -0.000121478 -0.000463577 0.015087858 0.005076341 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94347608926 -2044.94348023828 -0.000004149026 -2044.94348015524 0.000000083047 -2044.94348029947 -0.000000144232 -2044.94348030127 -0.000000001799 -2044.94348030272 -0.000000001457 -2044.94348030264 0.000000000084 -2044.94348030295 -0.000000000315 -2044.94348030253 0.000000000429 -2044.94348030 9 2.038242734149e+03 -1.040900379756e+04 3.525329652651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT244524.900S Sun Jul 18 20:44:27 2021 1.64313044e+00 -7.58450273e-01 7.76707390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9434803 8.752E-9 4.622E-5 1.5095207,-5.1597511,3.6502304,-2.0672953,-2.5879545,-3.0910382 C01 [X(C19H17Cl2N3O3)] 1.6520447 0.8727175 -0.622504 0.000004608 0.000003797 0.000009991 -0.000018033 -0.000018356 -0.000000148 0.000116189 -0.000059699 0.000024265 -0.000053909 0.000018648 0.000003772 -0.000130445 -0.000046385 0.000013350 -0.000114187 0.000058799 -0.000176682 0.000028310 0.000016478 0.000141692 0.000122312 -0.000062663 -0.000019961 -0.000026633 0.000066026 -0.000073310 -0.000106084 0.000047219 0.000106425 0.000001311 -0.000025912 0.000032852 0.000034279 -0.000067207 -0.000049302 0.000064468 0.000015394 0.000017351 -0.000009065 0.000040205 -0.000018765 -0.000019079 -0.000038881 -0.000066005 -0.000012301 0.000010335 0.000010990 -0.000003527 0.000019426 0.000058906 -0.000030146 0.000013757 0.000011928 0.000083412 -0.000061586 -0.000010938 0.000016011 -0.000123296 0.000028152 -0.000077203 0.000105161 0.000025869 0.000093985 0.000086341 -0.000030492 -0.000071641 -0.000051543 0.000021078 -0.000006868 -0.000008138 0.000001369 0.000055783 0.000001197 0.000020166 -0.000031165 -0.000015983 -0.000013345 0.000045212 0.000073036 -0.000007023 -0.000011975 -0.000001224 -0.000005157 0.000002047 -0.000014023 0.000004373 -0.000001058 -0.000005163 0.000019227 -0.000003115 -0.000008106 0.000012493 0.000036590 -0.000006951 -0.000024683 0.000001779 -0.000010729 0.000002401 0.000002333 -0.000005610 -0.000001751 0.000000123 0.000008240 0.000000965 -0.000007369 -0.000000057 -0.000011545 -0.000005003 0.000001935 -0.000016966 0.000010500 0.000003589 -0.000006645 0.000006468 0.000037109 -0.000023393 0.000010929 -0.000000699 -0.000004801 -0.000003486 0.000012989 -0.000009208 0.000004354 0.000004508 0.000002220 -0.000001403 -0.000001384 -0.000005338 0.000002688 -0.000010596 0.000005623 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES02 PAULAPLA Optimization difenoconazole_RS CONF40 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/difenoconazole_RS/gas/CONF40/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.761 1.4089 1.438 1.4215 1.4333 1.3781 1.386 1.3594 1.4506 1.353 1.3214 1.3205 1.3648 1.5473 1.5373 1.5403 1.514 1.0977 1.0887 1.0886 1.0938 1.0932 1.3992 1.4006 1.0935 1.0925 1.0916 1.3929 1.3865 1.0817 1.3883 1.0814 1.3922 1.0826 1.0791 1.0792 1.3949 1.3931 1.3934 1.083 1.3909 1.0829 1.3905 1.0824 1.3926 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -36.6953 -151.3046 86.309 33.5391 156.5665 -82.651 24.039 140.0268 -97.7156 -2.9879 -122.5875 117.9255 -121.7863 59.1886 25.9221 -156.8263 -170.0956 -0.9439 75.7691 -164.7924 -45.0233 -91.2117 28.2268 147.9959 0.8944 -178.8404 169.1526 -10.5822 0.7241 -178.966 -0.4168 179.3046 -0.2133 179.4715 -85.1096 155.2615 36.3727 161.2183 41.5894 -77.2994 37.5104 -82.1185 158.9927 -167.6243 21.4028 -49.0834 139.9437 71.0294 -99.9434 -18.367 98.7296 -137.559 -136.9911 -19.8945 103.8169 97.0329 -145.8704 -22.159 -178.5139 -58.353 61.7679 -63.881 56.2799 176.4009 61.7657 -178.0734 -57.9525 4.7914 -170.7653 175.8439 0.2873 171.234 -6.2813 -0.3577 -177.873 -174.9614 2.5679 0.8459 178.3752 -0.7039 -178.2811 176.764 -0.8132 179.0261 -1.94 1.4648 -179.5013 -179.1333 1.868 -1.5267 179.4746 177.6212 -2.5546 0.4902 -179.6855 -177.5228 2.3907 -0.2058 179.7077 -0.3676 -179.8927 179.8038 0.2787 -0.1999 -179.9259 179.8883 0.1623 179.9082 -0.0356 -0.5699 179.4863 -179.6224 0.3215 0.1044 -179.9517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00001 0.00098 0.00260 0.00410 0.00660 0.00862 0.00972 0.01433 0.01612 0.01723 0.01761 0.01808 0.01823 0.01897 0.02072 0.02223 0.02357 0.02385 0.02439 0.02514 0.02556 0.02712 0.02735 0.02866 0.02968 0.03364 0.03654 0.03673 0.03899 0.04098 0.04334 0.04479 0.04490 0.04637 0.04918 0.04990 0.05736 0.05899 0.06187 0.07116 0.07266 0.08130 0.08587 0.09396 0.10174 0.10902 0.10905 0.10920 0.11269 0.11382 0.11535 0.11649 0.11683 0.11760 0.12266 0.12342 0.12384 0.12555 0.14235 0.14961 0.15644 0.16008 0.16167 0.17493 0.17722 0.18158 0.18231 0.19176 0.19438 0.19674 0.21254 0.21442 0.21552 0.21558 0.23255 0.23492 0.24123 0.24625 0.25020 0.25227 0.25957 0.26255 0.27298 0.28350 0.29398 0.30997 0.31354 0.31664 0.32579 0.32613 0.33209 0.33509 0.33641 0.33726 0.34376 0.34531 0.34675 0.35000 0.35846 0.35939 0.36113 0.36189 0.36226 0.36237 0.36513 0.36587 0.36953 0.37045 0.37384 0.38467 0.40386 0.41211 0.41261 0.43055 0.44751 0.45503 0.45983 0.46584 0.46736 0.47312 0.49700 0.50974 0.51353 0.52257 0.54794 0.59965 Angle between NR and scaled steps= 4.93 degrees. Angle between quadratic step and forces= 76.02 degrees. 1 2 3 0.03268305 0.00129899 0.00000092 0.00085082 0.00015751 0.00015751 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33304 3.32782 2.66234 2.71733 2.68616 2.70861 2.60416 2.61907 2.56886 2.74127 2.55675 2.49717 2.49539 2.57914 2.92394 2.90508 2.91066 2.86103 2.07434 2.05728 2.05707 2.06690 2.06582 2.64413 2.64674 2.06640 2.06448 2.06289 2.63216 2.62009 2.04418 2.62350 2.04364 2.63088 2.04574 2.03921 2.03940 2.63590 2.63265 2.63314 2.04656 2.62845 2.04635 2.62774 2.04536 2.63157 2.04534 1.85352 1.88992 2.06702 2.12163 1.90925 2.23395 1.79021 1.79130 1.84213 1.90227 1.94025 1.86725 1.97424 1.93347 1.78397 1.90764 1.89891 2.01844 1.91790 1.92916 1.97284 1.88887 1.91099 1.88309 1.88972 1.91795 1.82800 1.88963 1.91680 1.95398 1.96181 1.91072 2.16467 2.06254 2.04578 1.92301 1.92378 1.92894 1.89996 1.89109 1.89634 2.13062 2.02659 2.12356 2.13223 2.05796 2.09218 2.08226 2.11117 2.08896 2.07678 2.11320 2.09243 2.05747 2.12031 2.10527 1.92708 2.14295 2.21314 2.00678 2.12497 2.15143 2.14624 2.02845 2.10749 2.08255 2.12188 2.07874 2.09138 2.07976 2.11205 2.09084 2.09043 2.10189 2.08393 2.10238 2.09686 2.08782 2.08523 2.11014 -0.64045 -2.64076 1.50638 0.58537 2.73260 -1.44253 0.41956 2.44393 -1.70546 -0.05215 -2.13956 2.05819 -2.12557 1.03304 0.45243 -2.73714 -2.96873 -0.01647 1.32242 -2.87617 -0.78581 -1.59194 0.49265 2.58302 0.01561 -3.12135 2.95227 -0.18469 0.01264 -3.12355 -0.00728 3.12946 -0.00372 3.13237 -1.48544 2.70982 0.63482 2.81379 0.72587 -1.34913 0.65468 -1.43324 2.77495 -2.92560 0.37355 -0.85667 2.44248 1.23970 -1.74434 -0.32057 1.72316 -2.40086 -2.39095 -0.34723 1.81195 1.69354 -2.54592 -0.38675 -3.11566 -1.01845 1.07805 -1.11493 0.98227 3.07878 1.07801 -3.10797 -1.01146 0.08363 -2.98042 3.06906 0.00501 2.98860 -0.10963 -0.00624 -3.10447 -3.05365 0.04482 0.01476 3.11324 -0.01229 -3.11159 3.08511 -0.01419 3.12459 -0.03386 0.02557 -3.13289 -3.12647 0.03260 -0.02665 3.13242 3.10007 -0.04459 0.00856 -3.13610 -3.09836 0.04172 -0.00359 3.13649 -0.00642 -3.13972 3.13817 0.00486 -0.00349 -3.14030 3.13964 0.00283 3.13999 -0.00062 -0.00995 3.13263 -3.13500 0.00561 0.00182 -3.14075 0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00007 -0.00010 -0.00012 -0.00001 -0.00006 -0.00001 -0.00006 -0.00011 0.00003 -0.00002 -0.00007 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00000 -0.00001 -0.00003 0.00003 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00005 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 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 0.00005 0.00019 -0.00048 -0.00011 0.00435 0.00083 0.00025 -0.00036 -0.00041 0.00014 -0.00016 0.00013 -0.00003 -0.00033 0.00092 -0.00076 -0.00792 -0.00082 0.00060 -0.00011 0.00011 0.00132 -0.00088 -0.00008 -0.00010 -0.00011 -0.00006 -0.00010 -0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00013 -0.00001 0.00000 -0.00000 0.00017 -0.00005 -0.00027 0.00002 0.00013 0.00001 0.00012 -0.00001 -0.00016 -0.00003 -0.00228 0.00423 -0.00012 0.00037 0.00013 0.00009 -0.00002 0.00006 0.00312 -0.00094 0.00049 0.00254 -0.00367 -0.00125 -0.00632 0.00154 0.00066 0.00227 0.00038 0.00095 -0.00004 -0.00009 -0.00018 0.00002 0.00052 -0.00024 -0.00257 0.00545 -0.00370 -0.00449 0.00440 0.00082 0.00014 -0.00012 -0.00017 0.00000 0.00041 0.00000 0.00002 -0.00020 -0.00026 -0.00010 -0.00008 0.00019 0.00007 0.00028 -0.00034 -0.00010 0.00016 -0.00006 0.00002 -0.00025 0.00022 -0.00024 0.00028 -0.00004 -0.00010 -0.00009 0.00019 -0.00005 -0.00014 0.00018 -0.00041 0.00045 -0.00007 0.00014 -0.00041 0.00027 0.00001 -0.00006 0.00005 -0.00018 0.00022 -0.00004 -0.00012 0.00014 -0.00002 -0.00018 -0.00004 0.00021 0.01452 0.01045 0.01233 0.03856 0.03842 0.04092 -0.06509 -0.06352 -0.06563 0.08606 0.08997 0.08786 -0.00699 -0.00688 0.00708 0.00650 -0.00208 0.00097 0.00016 0.00010 -0.00034 -0.00351 -0.00357 -0.00402 -0.00082 0.00058 0.00252 0.00392 -0.00085 -0.00034 0.00028 -0.00120 0.00039 -0.00013 0.00557 0.00570 0.00568 0.00111 0.00123 0.00122 0.00475 0.00487 0.00486 -0.00567 -0.00456 -0.00380 -0.00269 -0.00395 -0.00284 -0.07494 -0.07222 -0.07123 -0.07377 -0.07105 -0.07006 -0.07720 -0.07448 -0.07349 0.00901 0.00931 0.00926 0.00347 0.00376 0.00371 0.00663 0.00693 0.00688 0.00181 0.00165 0.00071 0.00056 -0.00106 -0.00131 -0.00006 -0.00031 -0.00046 -0.00021 -0.00031 -0.00007 -0.00067 -0.00033 -0.00040 -0.00006 -0.00034 -0.00045 -0.00059 -0.00070 0.00081 0.00093 0.00046 0.00058 -0.00030 -0.00069 0.00029 -0.00010 0.00041 0.00042 -0.00016 -0.00016 -0.00024 -0.00023 0.00015 0.00016 -0.00001 0.00002 -0.00002 0.00001 0.00004 0.00006 0.00003 0.00005 0.00008 0.00006 0.00005 0.00003 0.00005 0.00019 -0.00031 -0.00007 0.00441 0.00070 0.00025 -0.00036 -0.00041 0.00014 -0.00016 0.00013 -0.00003 -0.00034 0.00092 -0.00076 -0.00805 -0.00082 0.00060 -0.00011 0.00011 0.00132 -0.00088 -0.00008 -0.00010 -0.00011 -0.00006 -0.00010 -0.00004 0.00005 -0.00001 0.00004 -0.00003 -0.00013 -0.00001 0.00000 -0.00000 0.00017 -0.00005 -0.00027 0.00002 0.00013 0.00001 0.00012 -0.00001 -0.00016 -0.00003 -0.00300 0.00279 -0.00012 0.00037 0.00013 0.00009 -0.00002 0.00006 0.00284 -0.00088 0.00060 0.00272 -0.00367 -0.00134 -0.00692 0.00181 0.00077 0.00260 0.00037 0.00081 -0.00004 -0.00009 -0.00018 0.00002 0.00052 -0.00024 -0.00377 0.00584 -0.00329 -0.00424 0.00467 0.00071 0.00014 -0.00012 -0.00017 0.00000 0.00041 0.00000 0.00002 -0.00020 -0.00026 -0.00010 -0.00008 0.00019 0.00007 0.00028 -0.00034 -0.00010 0.00016 -0.00006 0.00002 -0.00025 0.00022 -0.00024 0.00028 -0.00004 -0.00010 -0.00009 0.00018 -0.00005 -0.00014 0.00018 -0.00041 0.00045 -0.00007 0.00014 -0.00041 0.00027 0.00001 -0.00006 0.00005 -0.00018 0.00022 -0.00004 -0.00012 0.00014 -0.00002 -0.00018 -0.00004 0.00021 0.01478 0.01059 0.01247 0.03828 0.03833 0.04089 -0.06507 -0.06346 -0.06555 0.08606 0.09014 0.08770 -0.00699 -0.00688 0.00708 0.00650 -0.00208 0.00097 0.00016 0.00010 -0.00034 -0.00351 -0.00357 -0.00402 -0.00082 0.00058 0.00252 0.00392 -0.00085 -0.00034 0.00028 -0.00120 0.00039 -0.00013 0.00547 0.00559 0.00558 0.00119 0.00132 0.00130 0.00477 0.00489 0.00488 -0.00554 -0.00443 -0.00396 -0.00285 -0.00392 -0.00281 -0.07485 -0.07224 -0.07102 -0.07378 -0.07117 -0.06994 -0.07729 -0.07468 -0.07345 0.00921 0.00951 0.00946 0.00329 0.00358 0.00353 0.00661 0.00690 0.00685 0.00181 0.00165 0.00071 0.00056 -0.00106 -0.00131 -0.00006 -0.00031 -0.00046 -0.00021 -0.00031 -0.00007 -0.00067 -0.00033 -0.00040 -0.00006 -0.00034 -0.00045 -0.00059 -0.00070 0.00081 0.00093 0.00046 0.00058 -0.00030 -0.00069 0.00029 -0.00010 0.00041 0.00042 -0.00016 -0.00016 -0.00024 -0.00023 0.00015 0.00016 -0.00001 0.00002 -0.00002 0.00002 0.00004 0.00006 0.00003 0.00005 0.00008 0.00006 0.00005 0.00003 3.33308 3.32801 2.66203 2.71727 2.69057 2.70931 2.60442 2.61871 2.56845 2.74141 2.55660 2.49730 2.49536 2.57881 2.92486 2.90432 2.90261 2.86021 2.07494 2.05718 2.05718 2.06822 2.06493 2.64404 2.64664 2.06629 2.06441 2.06279 2.63212 2.62014 2.04417 2.62353 2.04360 2.63075 2.04573 2.03921 2.03939 2.63607 2.63260 2.63287 2.04657 2.62858 2.04636 2.62786 2.04535 2.63141 2.04531 1.85052 1.89271 2.06689 2.12200 1.90938 2.23404 1.79019 1.79135 1.84497 1.90140 1.94085 1.86997 1.97056 1.93214 1.77705 1.90946 1.89968 2.02104 1.91827 1.92997 1.97280 1.88877 1.91081 1.88311 1.89024 1.91772 1.82422 1.89547 1.91351 1.94974 1.96648 1.91142 2.16481 2.06242 2.04561 1.92301 1.92419 1.92894 1.89998 1.89090 1.89609 2.13051 2.02651 2.12375 2.13230 2.05824 2.09184 2.08216 2.11133 2.08890 2.07680 2.11295 2.09265 2.05723 2.12059 2.10523 1.92699 2.14285 2.21333 2.00673 2.12483 2.15161 2.14583 2.02890 2.10742 2.08270 2.12147 2.07901 2.09139 2.07970 2.11210 2.09065 2.09066 2.10185 2.08382 2.10251 2.09684 2.08764 2.08519 2.11036 -0.62568 -2.63017 1.51885 0.62365 2.77093 -1.40164 0.35449 2.38047 -1.77101 0.03391 -2.04942 2.14589 -2.13256 1.02616 0.45950 -2.73064 -2.97080 -0.01550 1.32258 -2.87607 -0.78615 -1.59545 0.48908 2.57900 0.01479 -3.12077 2.95479 -0.18077 0.01179 -3.12389 -0.00700 3.12826 -0.00334 3.13223 -1.47997 2.71542 0.64040 2.81498 0.72719 -1.34783 0.65945 -1.42835 2.77982 -2.93113 0.36912 -0.86062 2.43963 1.23578 -1.74715 -0.39542 1.65091 -2.47187 -2.46473 -0.41840 1.74200 1.61625 -2.62060 -0.46020 -3.10644 -1.00895 1.08751 -1.11164 0.98585 3.08231 1.08462 -3.10107 -1.00461 0.08543 -2.97876 3.06977 0.00557 2.98753 -0.11094 -0.00630 -3.10478 -3.05411 0.04461 0.01445 3.11317 -0.01296 -3.11193 3.08471 -0.01426 3.12426 -0.03431 0.02498 -3.13358 -3.12566 0.03353 -0.02619 3.13300 3.09978 -0.04528 0.00885 -3.13621 -3.09795 0.04214 -0.00376 3.13634 -0.00665 -3.13995 3.13832 0.00502 -0.00350 -3.14028 3.13962 0.00285 3.14003 -0.00056 -0.00991 3.13268 -3.13492 0.00567 0.00187 -3.14072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000021 0.260050 0.032507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.374948e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.5443113460 44 44 44 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 -0.0563808928 0.000000 9.987257 0.000000 4.575684 10.400809 0.000000 3.017481 11.265639 2.253632 0.000000 5.045843 5.911778 6.353912 6.509555 0.000000 4.049958 8.699473 3.142595 3.669906 5.753696 0.000000 5.277205 8.369232 3.270954 4.516602 6.089856 1.359384 0.000000 5.036977 6.705091 4.952919 5.589013 5.027771 2.195588 2.265444 0.000000 3.205734 10.046342 1.408850 1.421457 5.709543 2.500981 3.196511 4.356964 0.000000 4.953618 11.304841 1.437950 2.355843 6.781575 4.498647 4.692913 6.256897 2.276595 0.000000 3.489325 9.958674 2.407859 2.387391 6.299321 1.450616 2.452841 3.597622 1.547281 3.597792 0.000000 4.203216 12.029756 2.318884 1.433334 7.127612 4.758607 5.334594 6.668433 2.313740 1.540256 3.539174 0.000000 2.773037 8.864653 2.431530 2.469737 4.184711 2.807332 3.475614 3.940491 1.537303 3.049733 2.538731 3.239123 0.000000 6.419073 12.301407 2.408102 3.620172 8.094342 5.505035 5.438338 7.297469 3.585385 1.513994 4.639067 2.585206 4.486700 0.000000 1.763768 8.707465 3.748375 3.058210 3.645044 3.446675 4.379954 4.176468 2.593913 4.215576 3.252559 4.016083 1.399212 5.712308 0.000000 4.044370 8.003638 2.749497 3.647394 3.667719 3.253493 3.402894 3.867912 2.521551 3.367211 3.432627 4.080998 1.400593 4.596563 2.389960 0.000000 2.685848 7.716260 4.864373 4.424626 2.369801 4.300846 5.071932 4.351704 3.867147 5.299920 4.454745 5.259367 2.438124 6.769438 1.392880 2.771712 0.000000 4.539138 6.909344 4.132767 4.852459 2.416877 4.144010 4.245254 4.053766 3.816249 4.643890 4.586442 5.307106 2.439626 5.845182 2.779563 1.386494 2.415505 0.000000 3.988601 6.735352 5.007982 5.158106 1.378063 4.578069 4.993847 4.269456 4.333309 5.472017 4.991405 5.800539 2.807151 6.822063 2.400085 2.394094 1.388295 1.392200 0.000000 3.887130 7.772035 4.262769 4.482523 5.097060 1.352976 2.213551 1.320505 3.402152 5.523546 2.520170 5.686559 3.159977 6.668312 3.305267 3.545168 3.806472 4.018298 4.112861 0.000000 5.704564 7.164670 4.391531 5.534028 5.650533 2.091922 1.321446 1.364823 4.183107 5.759968 3.481712 6.419578 4.034765 6.579200 4.689588 3.732824 5.043306 4.157679 4.781819 2.096387 0.000000 6.017298 4.528474 7.009330 7.428038 1.385953 5.999927 6.135058 4.792103 6.449634 7.620750 6.819110 8.109470 5.001943 8.852582 4.614914 4.305073 3.433360 3.009660 2.374569 5.206773 5.422462 0.000000 6.017001 4.028676 6.774792 7.331881 2.443483 5.244343 5.280176 3.682057 6.212828 7.623011 6.285867 8.150463 4.931625 8.812419 4.678976 4.270847 3.740838 3.217841 2.851927 4.339375 4.372385 1.394856 0.000000 7.289871 4.023528 8.245911 8.721140 2.359648 7.361320 7.409146 6.056111 7.764721 8.771324 8.193687 9.315475 6.297592 9.948656 5.909083 5.508469 4.662474 4.146926 3.588602 6.567107 6.632796 1.393138 2.423550 0.000000 7.302416 2.730482 7.850607 8.567516 3.697005 6.106924 5.952286 4.231088 7.377331 8.781927 7.300881 9.396162 6.193664 9.882588 6.019026 5.458807 5.122331 4.449577 4.230813 5.162854 4.841634 2.406401 1.393396 2.789601 0.000000 8.380041 2.730138 9.151061 9.782039 3.643520 7.998354 7.902850 6.404628 8.724251 9.796113 8.995202 10.422650 7.328007 10.909204 7.017018 6.474497 5.828560 5.163586 4.759343 7.137108 6.951982 2.408959 2.798161 1.390916 2.421122 0.000000 8.375552 1.761006 8.964771 9.703248 4.151078 7.441882 7.251506 5.615309 8.543755 9.789911 8.592088 10.447925 7.272463 10.868416 7.052790 6.441969 6.007666 5.276189 5.004597 6.525353 6.159763 2.767477 2.408478 2.403253 1.390540 1.392565 0.000000 4.993258 10.811047 2.071220 2.920254 6.103826 4.876822 5.032842 6.354035 2.706205 1.097693 4.179791 2.174304 2.896738 2.159375 3.994216 2.929723 4.863368 4.024315 4.874971 5.725033 5.924587 6.997734 7.165695 8.058668 8.354122 9.132834 9.253537 0.000000 2.885074 10.304486 3.291157 2.467985 6.481356 2.068150 3.314440 3.938944 2.148105 4.269502 1.088668 3.831507 2.936309 5.395852 3.195170 4.073298 4.420166 5.095301 5.220818 2.673668 4.148906 7.069336 6.565094 8.459003 7.614645 9.295622 8.913388 4.831250 0.000000 4.440598 10.727827 2.476788 2.757966 7.302514 2.083989 2.663028 4.257569 2.152962 3.655635 1.088554 3.658251 3.439840 4.377991 4.289419 4.196727 5.514941 5.438770 5.984958 3.324257 3.876162 7.779212 7.192187 9.139647 8.130633 9.894523 9.434142 4.449239 1.782283 0.000000 4.930560 12.989085 2.918014 2.057565 8.196736 5.305942 5.858179 7.357712 3.057503 2.197364 3.971714 1.093756 4.215092 2.659226 4.976555 5.073752 6.271354 6.346364 6.858327 6.336851 7.040961 9.154284 9.130079 10.379650 10.346876 11.464220 11.438661 3.036870 4.204016 3.818773 0.000000 4.202797 12.267339 3.194633 2.076606 7.019132 5.529952 6.170304 7.288078 3.040064 2.202479 4.372213 1.093183 3.550072 3.219741 4.071265 4.374465 5.184103 5.426280 5.772611 6.301255 7.155888 8.128404 8.347393 9.263370 9.654602 10.456392 10.620959 2.363238 4.534163 4.643481 1.785680 0.000000 6.922917 13.064493 3.358631 4.164433 8.605911 6.489648 6.490706 8.270441 4.382806 2.151779 5.552807 2.875672 5.169521 1.093493 6.285609 5.298603 7.302452 6.460333 7.377443 7.604860 7.606081 9.459187 9.550029 10.496096 10.665001 11.521180 11.587706 2.508604 6.213249 5.337061 2.841206 3.193630 0.000000 6.656772 12.848888 2.652376 3.699760 8.804464 5.483528 5.433223 7.429756 3.765291 2.151569 4.517159 2.818440 4.945803 1.092474 6.154581 5.219257 7.324109 6.545452 7.485676 6.742532 6.673257 9.520759 9.356314 10.681371 10.393104 11.601268 11.459064 3.065477 5.238536 4.019652 2.517500 3.645911 1.778074 0.000000 7.014799 11.883102 2.683347 4.390202 8.059048 5.624362 5.300239 7.217935 4.032336 2.154656 5.009955 3.518152 4.759655 1.091637 6.080865 4.553543 7.009897 5.717774 6.850851 6.777107 6.357077 8.691315 8.616381 9.722672 9.591786 10.598698 10.528360 2.488493 5.900017 4.749137 3.713961 4.128514 1.771741 1.774263 0.000000 4.901881 8.353248 2.325846 3.872894 4.551742 3.380679 3.159392 4.157467 2.665854 3.006262 3.552411 4.073179 2.133140 3.968256 3.365385 1.081733 3.852937 2.141629 3.376962 3.965190 3.651515 5.031132 4.892946 6.155587 5.930712 7.010849 6.902067 2.645145 4.405083 4.070932 4.965551 4.518665 4.749204 4.597257 3.728826 0.000000 2.804044 7.848913 5.844766 5.127697 2.583640 5.065848 5.940677 4.947410 4.745036 6.238068 5.209294 6.023179 3.418927 7.731246 2.158588 3.852933 1.081445 3.391475 2.141053 4.390978 5.823787 3.633784 4.041476 4.734382 5.364481 5.902245 6.155950 5.816124 4.984085 6.289594 6.998321 5.853034 8.218506 8.261120 8.031333 4.933933 0.000000 5.620306 6.380620 4.743069 5.772574 2.662046 4.828468 4.652207 4.476746 4.671283 5.230088 5.407648 6.096681 3.421141 6.253906 3.861901 2.154968 3.393241 1.082559 2.147594 4.713528 4.413524 2.894924 3.145801 3.792621 4.168943 4.680096 4.825657 4.540470 6.018240 6.170463 7.116735 6.229725 6.856091 7.007528 5.946571 2.484159 4.279586 0.000000 3.221906 8.061164 4.778545 4.484681 5.028911 2.139162 3.240197 2.148374 3.666650 5.902549 2.846272 5.806529 3.320344 7.165131 3.027038 3.978488 3.486897 4.346791 4.105441 1.079102 3.154962 5.267579 4.522248 6.630533 5.430464 7.278499 6.754025 6.081965 2.581184 3.758597 6.462003 6.304992 8.028490 7.244537 7.403436 4.600803 3.844900 5.168985 0.000000 6.728849 6.771893 5.073817 6.461779 6.073261 3.132506 2.100437 2.154847 5.075430 6.406360 4.469553 7.231201 4.887549 7.078968 5.601003 4.340468 5.825168 4.611485 5.352215 3.137309 1.079202 5.646207 4.531321 6.717423 4.733671 6.857342 5.963739 6.515457 5.198561 4.749440 7.846531 7.973805 8.109978 7.197844 6.702061 4.101265 6.616598 4.619269 4.167105 0.000000 5.231328 4.871125 5.964544 6.471849 2.727149 4.196580 4.324628 2.664141 5.328976 6.916543 5.268354 7.382078 4.155467 8.126794 3.953440 3.658205 3.251887 2.888253 2.610818 3.256615 3.461594 2.168053 1.082991 3.412564 2.140646 3.881032 3.384262 6.582602 5.532497 6.174080 8.316257 7.665666 8.919610 8.585288 7.992066 4.299594 3.672449 3.088516 3.474873 3.798445 0.000000 7.545506 4.888493 8.621439 8.994113 2.551001 8.041873 8.149123 6.927003 8.150516 8.983174 8.738951 9.485565 6.639446 10.163334 6.191293 5.875851 4.896001 4.495909 3.867649 7.313271 7.482288 2.140948 3.396492 1.082881 3.872303 2.158540 3.393382 8.180875 8.981366 9.702192 10.570677 9.312191 10.609669 10.964802 9.967886 6.550901 4.891519 4.157816 7.316461 7.615220 4.298878 0.000000 7.589283 2.872052 7.963362 8.752584 4.583538 5.912931 5.666624 3.850471 7.508985 9.025191 7.222490 9.650079 6.487203 10.071470 6.399061 5.815438 5.673223 5.003139 4.904678 4.946960 4.437476 3.388130 2.147288 3.871946 1.082357 3.401791 2.151660 8.713802 7.545582 7.973971 10.538079 10.016517 10.927594 10.485171 9.762388 6.193763 5.952800 4.771846 5.298327 4.221664 2.457622 4.954639 0.000000 9.361958 2.865437 10.130603 10.778499 4.510400 9.071188 8.945540 7.471504 9.740211 10.718170 10.057540 11.368402 8.325487 11.801759 8.004425 7.437850 6.778820 6.100139 5.701954 8.219263 7.988068 3.393571 3.880484 2.152289 3.399533 1.082349 2.150442 10.004505 10.362916 10.953731 12.422165 11.356830 12.373260 12.532225 11.460009 7.946251 6.800685 5.548240 8.352440 7.838181 4.963309 2.497473 4.292656 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3279449 0.0865743 0.0820519 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= 712 RedAO= T EigKep= 1.01D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.96D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94348030262 -2044.94348030304 -0.000000000417 -2044.94348030 2 2.038242734644e+03 -1.040900379747e+04 3.525329652074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13638 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 330 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.39% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.49D+02 6.59D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 9.41D+01 1.39D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 1.07D+00 5.94D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 5.67D-03 4.67D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.51D-05 3.25D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.78D-08 9.72D-06. 66 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 4.09D-11 3.66D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 5.79D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 856 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.328 -12.496 233.759 -10.889 8.014 218.688 489.050 -11.423 382.896 -32.984 24.851 368.823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89428.800S Sun Jul 18 22:17:39 2021 1.64312984e+00 -7.58450227e-01 7.76707391e-01 3.66328275e+02 -1.24956771e+01 2.33758913e+02 -1.08892987e+01 8.01442390e+00 2.18687753e+02 -8.3371 -2.8993 -0.6684 -0.0022 -0.0021 -0.0011 2.9804 9.8615 28.2210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF40/ #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 difenoconazole_RS CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 739 A 712 A 712 1142 739 105 105 2800.5443113460 44 44 44 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 -0.0563808928 0.000000 9.987257 0.000000 4.575684 10.400809 0.000000 3.017481 11.265639 2.253632 0.000000 5.045843 5.911778 6.353912 6.509555 0.000000 4.049958 8.699473 3.142595 3.669906 5.753696 0.000000 5.277205 8.369232 3.270954 4.516602 6.089856 1.359384 0.000000 5.036977 6.705091 4.952919 5.589013 5.027771 2.195588 2.265444 0.000000 3.205734 10.046342 1.408850 1.421457 5.709543 2.500981 3.196511 4.356964 0.000000 4.953618 11.304841 1.437950 2.355843 6.781575 4.498647 4.692913 6.256897 2.276595 0.000000 3.489325 9.958674 2.407859 2.387391 6.299321 1.450616 2.452841 3.597622 1.547281 3.597792 0.000000 4.203216 12.029756 2.318884 1.433334 7.127612 4.758607 5.334594 6.668433 2.313740 1.540256 3.539174 0.000000 2.773037 8.864653 2.431530 2.469737 4.184711 2.807332 3.475614 3.940491 1.537303 3.049733 2.538731 3.239123 0.000000 6.419073 12.301407 2.408102 3.620172 8.094342 5.505035 5.438338 7.297469 3.585385 1.513994 4.639067 2.585206 4.486700 0.000000 1.763768 8.707465 3.748375 3.058210 3.645044 3.446675 4.379954 4.176468 2.593913 4.215576 3.252559 4.016083 1.399212 5.712308 0.000000 4.044370 8.003638 2.749497 3.647394 3.667719 3.253493 3.402894 3.867912 2.521551 3.367211 3.432627 4.080998 1.400593 4.596563 2.389960 0.000000 2.685848 7.716260 4.864373 4.424626 2.369801 4.300846 5.071932 4.351704 3.867147 5.299920 4.454745 5.259367 2.438124 6.769438 1.392880 2.771712 0.000000 4.539138 6.909344 4.132767 4.852459 2.416877 4.144010 4.245254 4.053766 3.816249 4.643890 4.586442 5.307106 2.439626 5.845182 2.779563 1.386494 2.415505 0.000000 3.988601 6.735352 5.007982 5.158106 1.378063 4.578069 4.993847 4.269456 4.333309 5.472017 4.991405 5.800539 2.807151 6.822063 2.400085 2.394094 1.388295 1.392200 0.000000 3.887130 7.772035 4.262769 4.482523 5.097060 1.352976 2.213551 1.320505 3.402152 5.523546 2.520170 5.686559 3.159977 6.668312 3.305267 3.545168 3.806472 4.018298 4.112861 0.000000 5.704564 7.164670 4.391531 5.534028 5.650533 2.091922 1.321446 1.364823 4.183107 5.759968 3.481712 6.419578 4.034765 6.579200 4.689588 3.732824 5.043306 4.157679 4.781819 2.096387 0.000000 6.017298 4.528474 7.009330 7.428038 1.385953 5.999927 6.135058 4.792103 6.449634 7.620750 6.819110 8.109470 5.001943 8.852582 4.614914 4.305073 3.433360 3.009660 2.374569 5.206773 5.422462 0.000000 6.017001 4.028676 6.774792 7.331881 2.443483 5.244343 5.280176 3.682057 6.212828 7.623011 6.285867 8.150463 4.931625 8.812419 4.678976 4.270847 3.740838 3.217841 2.851927 4.339375 4.372385 1.394856 0.000000 7.289871 4.023528 8.245911 8.721140 2.359648 7.361320 7.409146 6.056111 7.764721 8.771324 8.193687 9.315475 6.297592 9.948656 5.909083 5.508469 4.662474 4.146926 3.588602 6.567107 6.632796 1.393138 2.423550 0.000000 7.302416 2.730482 7.850607 8.567516 3.697005 6.106924 5.952286 4.231088 7.377331 8.781927 7.300881 9.396162 6.193664 9.882588 6.019026 5.458807 5.122331 4.449577 4.230813 5.162854 4.841634 2.406401 1.393396 2.789601 0.000000 8.380041 2.730138 9.151061 9.782039 3.643520 7.998354 7.902850 6.404628 8.724251 9.796113 8.995202 10.422650 7.328007 10.909204 7.017018 6.474497 5.828560 5.163586 4.759343 7.137108 6.951982 2.408959 2.798161 1.390916 2.421122 0.000000 8.375552 1.761006 8.964771 9.703248 4.151078 7.441882 7.251506 5.615309 8.543755 9.789911 8.592088 10.447925 7.272463 10.868416 7.052790 6.441969 6.007666 5.276189 5.004597 6.525353 6.159763 2.767477 2.408478 2.403253 1.390540 1.392565 0.000000 4.993258 10.811047 2.071220 2.920254 6.103826 4.876822 5.032842 6.354035 2.706205 1.097693 4.179791 2.174304 2.896738 2.159375 3.994216 2.929723 4.863368 4.024315 4.874971 5.725033 5.924587 6.997734 7.165695 8.058668 8.354122 9.132834 9.253537 0.000000 2.885074 10.304486 3.291157 2.467985 6.481356 2.068150 3.314440 3.938944 2.148105 4.269502 1.088668 3.831507 2.936309 5.395852 3.195170 4.073298 4.420166 5.095301 5.220818 2.673668 4.148906 7.069336 6.565094 8.459003 7.614645 9.295622 8.913388 4.831250 0.000000 4.440598 10.727827 2.476788 2.757966 7.302514 2.083989 2.663028 4.257569 2.152962 3.655635 1.088554 3.658251 3.439840 4.377991 4.289419 4.196727 5.514941 5.438770 5.984958 3.324257 3.876162 7.779212 7.192187 9.139647 8.130633 9.894523 9.434142 4.449239 1.782283 0.000000 4.930560 12.989085 2.918014 2.057565 8.196736 5.305942 5.858179 7.357712 3.057503 2.197364 3.971714 1.093756 4.215092 2.659226 4.976555 5.073752 6.271354 6.346364 6.858327 6.336851 7.040961 9.154284 9.130079 10.379650 10.346876 11.464220 11.438661 3.036870 4.204016 3.818773 0.000000 4.202797 12.267339 3.194633 2.076606 7.019132 5.529952 6.170304 7.288078 3.040064 2.202479 4.372213 1.093183 3.550072 3.219741 4.071265 4.374465 5.184103 5.426280 5.772611 6.301255 7.155888 8.128404 8.347393 9.263370 9.654602 10.456392 10.620959 2.363238 4.534163 4.643481 1.785680 0.000000 6.922917 13.064493 3.358631 4.164433 8.605911 6.489648 6.490706 8.270441 4.382806 2.151779 5.552807 2.875672 5.169521 1.093493 6.285609 5.298603 7.302452 6.460333 7.377443 7.604860 7.606081 9.459187 9.550029 10.496096 10.665001 11.521180 11.587706 2.508604 6.213249 5.337061 2.841206 3.193630 0.000000 6.656772 12.848888 2.652376 3.699760 8.804464 5.483528 5.433223 7.429756 3.765291 2.151569 4.517159 2.818440 4.945803 1.092474 6.154581 5.219257 7.324109 6.545452 7.485676 6.742532 6.673257 9.520759 9.356314 10.681371 10.393104 11.601268 11.459064 3.065477 5.238536 4.019652 2.517500 3.645911 1.778074 0.000000 7.014799 11.883102 2.683347 4.390202 8.059048 5.624362 5.300239 7.217935 4.032336 2.154656 5.009955 3.518152 4.759655 1.091637 6.080865 4.553543 7.009897 5.717774 6.850851 6.777107 6.357077 8.691315 8.616381 9.722672 9.591786 10.598698 10.528360 2.488493 5.900017 4.749137 3.713961 4.128514 1.771741 1.774263 0.000000 4.901881 8.353248 2.325846 3.872894 4.551742 3.380679 3.159392 4.157467 2.665854 3.006262 3.552411 4.073179 2.133140 3.968256 3.365385 1.081733 3.852937 2.141629 3.376962 3.965190 3.651515 5.031132 4.892946 6.155587 5.930712 7.010849 6.902067 2.645145 4.405083 4.070932 4.965551 4.518665 4.749204 4.597257 3.728826 0.000000 2.804044 7.848913 5.844766 5.127697 2.583640 5.065848 5.940677 4.947410 4.745036 6.238068 5.209294 6.023179 3.418927 7.731246 2.158588 3.852933 1.081445 3.391475 2.141053 4.390978 5.823787 3.633784 4.041476 4.734382 5.364481 5.902245 6.155950 5.816124 4.984085 6.289594 6.998321 5.853034 8.218506 8.261120 8.031333 4.933933 0.000000 5.620306 6.380620 4.743069 5.772574 2.662046 4.828468 4.652207 4.476746 4.671283 5.230088 5.407648 6.096681 3.421141 6.253906 3.861901 2.154968 3.393241 1.082559 2.147594 4.713528 4.413524 2.894924 3.145801 3.792621 4.168943 4.680096 4.825657 4.540470 6.018240 6.170463 7.116735 6.229725 6.856091 7.007528 5.946571 2.484159 4.279586 0.000000 3.221906 8.061164 4.778545 4.484681 5.028911 2.139162 3.240197 2.148374 3.666650 5.902549 2.846272 5.806529 3.320344 7.165131 3.027038 3.978488 3.486897 4.346791 4.105441 1.079102 3.154962 5.267579 4.522248 6.630533 5.430464 7.278499 6.754025 6.081965 2.581184 3.758597 6.462003 6.304992 8.028490 7.244537 7.403436 4.600803 3.844900 5.168985 0.000000 6.728849 6.771893 5.073817 6.461779 6.073261 3.132506 2.100437 2.154847 5.075430 6.406360 4.469553 7.231201 4.887549 7.078968 5.601003 4.340468 5.825168 4.611485 5.352215 3.137309 1.079202 5.646207 4.531321 6.717423 4.733671 6.857342 5.963739 6.515457 5.198561 4.749440 7.846531 7.973805 8.109978 7.197844 6.702061 4.101265 6.616598 4.619269 4.167105 0.000000 5.231328 4.871125 5.964544 6.471849 2.727149 4.196580 4.324628 2.664141 5.328976 6.916543 5.268354 7.382078 4.155467 8.126794 3.953440 3.658205 3.251887 2.888253 2.610818 3.256615 3.461594 2.168053 1.082991 3.412564 2.140646 3.881032 3.384262 6.582602 5.532497 6.174080 8.316257 7.665666 8.919610 8.585288 7.992066 4.299594 3.672449 3.088516 3.474873 3.798445 0.000000 7.545506 4.888493 8.621439 8.994113 2.551001 8.041873 8.149123 6.927003 8.150516 8.983174 8.738951 9.485565 6.639446 10.163334 6.191293 5.875851 4.896001 4.495909 3.867649 7.313271 7.482288 2.140948 3.396492 1.082881 3.872303 2.158540 3.393382 8.180875 8.981366 9.702192 10.570677 9.312191 10.609669 10.964802 9.967886 6.550901 4.891519 4.157816 7.316461 7.615220 4.298878 0.000000 7.589283 2.872052 7.963362 8.752584 4.583538 5.912931 5.666624 3.850471 7.508985 9.025191 7.222490 9.650079 6.487203 10.071470 6.399061 5.815438 5.673223 5.003139 4.904678 4.946960 4.437476 3.388130 2.147288 3.871946 1.082357 3.401791 2.151660 8.713802 7.545582 7.973971 10.538079 10.016517 10.927594 10.485171 9.762388 6.193763 5.952800 4.771846 5.298327 4.221664 2.457622 4.954639 0.000000 9.361958 2.865437 10.130603 10.778499 4.510400 9.071188 8.945540 7.471504 9.740211 10.718170 10.057540 11.368402 8.325487 11.801759 8.004425 7.437850 6.778820 6.100139 5.701954 8.219263 7.988068 3.393571 3.880484 2.152289 3.399533 1.082349 2.150442 10.004505 10.362916 10.953731 12.422165 11.356830 12.373260 12.532225 11.460009 7.946251 6.800685 5.548240 8.352440 7.838181 4.963309 2.497473 4.292656 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3279449 0.0865743 0.0820519 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= 712 RedAO= T EigKep= 1.01D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.96D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94348030265 -2044.94348030270 -0.000000000047 -2044.94348030 2 2.038242734532e+03 -1.040900379469e+04 3.525329649399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT932.300S Sun Jul 18 22:18:39 2021 GINC-CIBELES02 PAULAPLA 18-Jul-2021 0 Wavefunction difenoconazole_RS CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434803 RMSD=9.381e-10 Dipole=1.6520441,0.8727175,-0.622504 Quadrupole=1.5095259,-5.1597527,3.6502268,-2.0672948,-2.5879531,-3.0910384 PG=C01 [X(C19H17Cl2N3O3)] 0 1.960550228 1.9304418672 2.5975104452 0 -6.5604870139 -1.8280102827 -1.0096034751 0 3.7681703908 -0.6372982871 -0.7305678961 0 4.2172775967 0.8121427958 0.9356493749 0 -2.0347491512 1.9390779578 -0.4843787022 0 1.8087369463 -1.923689033 1.3626891376 0 1.6290252173 -2.8476398145 0.381901635 0 -0.3351379236 -2.3944221871 1.4157741947 0 3.225128161 -0.0788195509 0.4433422779 0 4.5139482746 0.4143837683 -1.3673420709 0 3.0558394138 -1.1956959381 1.5007006544 0 5.0482308798 1.2108088443 -0.162087941 0 1.881280842 0.6116615728 0.1594234036 0 5.5666718701 -0.1941205076 -2.2693800342 0 1.2313371031 1.460921733 1.0617117335 0 1.1730288003 0.2336643152 -0.9882510958 0 -0.0677630243 1.9103293927 0.8370211639 0 -0.1211349181 0.6667510739 -1.2330826768 0 -0.7437609401 1.4930226603 -0.3015065732 0 0.6214509181 -1.6619769615 1.956323944 0 0.3348421051 -3.102778938 0.4607354146 0 -3.0462307885 0.9996356617 -0.6077382715 0 -2.9639540157 -0.2807002176 -0.0603856759 0 -4.1990392429 1.419402107 -1.2677849592 0 -4.0469680702 -1.1481228495 -0.1877091958 0 -5.281148589 0.5538827925 -1.3884614679 0 -5.1953650055 -0.7271658398 -0.8492088726 0 3.8216692336 1.0368099872 -1.9489481837 0 3.0710911318 -0.7299337519 2.4845861524 0 3.8919619478 -1.8860923706 1.4047702636 0 6.0822584983 0.946296766 0.0769158434 0 4.9733823612 2.2912899904 -0.3104330882 0 6.1602656657 0.5937314246 -2.7412511449 0 6.2321651955 -0.8394272814 -1.6912824339 0 5.0990064386 -0.7897239407 -3.0556471798 0 1.651408076 -0.4505722532 -1.6760880226 0 -0.5686799749 2.5455181902 1.5547546789 0 -0.6622742642 0.3415607057 -2.1124878499 0 0.5129492951 -0.9436763731 2.7542789157 0 -0.1421870308 -3.8240002431 -0.1849886731 0 -2.0763643926 -0.6190897195 0.4597547269 0 -4.23681122 2.4205200662 -1.6788424363 0 -3.9916764185 -2.1426721132 0.2357420432 0 -6.1813094087 0.8689764257 -1.9002293809 Gaussian 16 18-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF40/ #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 difenoconazole_RS CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 739 A 712 A 712 1142 739 105 105 2800.5443113460 44 44 44 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 -0.0563808928 0.000000 9.987257 0.000000 4.575684 10.400809 0.000000 3.017481 11.265639 2.253632 0.000000 5.045843 5.911778 6.353912 6.509555 0.000000 4.049958 8.699473 3.142595 3.669906 5.753696 0.000000 5.277205 8.369232 3.270954 4.516602 6.089856 1.359384 0.000000 5.036977 6.705091 4.952919 5.589013 5.027771 2.195588 2.265444 0.000000 3.205734 10.046342 1.408850 1.421457 5.709543 2.500981 3.196511 4.356964 0.000000 4.953618 11.304841 1.437950 2.355843 6.781575 4.498647 4.692913 6.256897 2.276595 0.000000 3.489325 9.958674 2.407859 2.387391 6.299321 1.450616 2.452841 3.597622 1.547281 3.597792 0.000000 4.203216 12.029756 2.318884 1.433334 7.127612 4.758607 5.334594 6.668433 2.313740 1.540256 3.539174 0.000000 2.773037 8.864653 2.431530 2.469737 4.184711 2.807332 3.475614 3.940491 1.537303 3.049733 2.538731 3.239123 0.000000 6.419073 12.301407 2.408102 3.620172 8.094342 5.505035 5.438338 7.297469 3.585385 1.513994 4.639067 2.585206 4.486700 0.000000 1.763768 8.707465 3.748375 3.058210 3.645044 3.446675 4.379954 4.176468 2.593913 4.215576 3.252559 4.016083 1.399212 5.712308 0.000000 4.044370 8.003638 2.749497 3.647394 3.667719 3.253493 3.402894 3.867912 2.521551 3.367211 3.432627 4.080998 1.400593 4.596563 2.389960 0.000000 2.685848 7.716260 4.864373 4.424626 2.369801 4.300846 5.071932 4.351704 3.867147 5.299920 4.454745 5.259367 2.438124 6.769438 1.392880 2.771712 0.000000 4.539138 6.909344 4.132767 4.852459 2.416877 4.144010 4.245254 4.053766 3.816249 4.643890 4.586442 5.307106 2.439626 5.845182 2.779563 1.386494 2.415505 0.000000 3.988601 6.735352 5.007982 5.158106 1.378063 4.578069 4.993847 4.269456 4.333309 5.472017 4.991405 5.800539 2.807151 6.822063 2.400085 2.394094 1.388295 1.392200 0.000000 3.887130 7.772035 4.262769 4.482523 5.097060 1.352976 2.213551 1.320505 3.402152 5.523546 2.520170 5.686559 3.159977 6.668312 3.305267 3.545168 3.806472 4.018298 4.112861 0.000000 5.704564 7.164670 4.391531 5.534028 5.650533 2.091922 1.321446 1.364823 4.183107 5.759968 3.481712 6.419578 4.034765 6.579200 4.689588 3.732824 5.043306 4.157679 4.781819 2.096387 0.000000 6.017298 4.528474 7.009330 7.428038 1.385953 5.999927 6.135058 4.792103 6.449634 7.620750 6.819110 8.109470 5.001943 8.852582 4.614914 4.305073 3.433360 3.009660 2.374569 5.206773 5.422462 0.000000 6.017001 4.028676 6.774792 7.331881 2.443483 5.244343 5.280176 3.682057 6.212828 7.623011 6.285867 8.150463 4.931625 8.812419 4.678976 4.270847 3.740838 3.217841 2.851927 4.339375 4.372385 1.394856 0.000000 7.289871 4.023528 8.245911 8.721140 2.359648 7.361320 7.409146 6.056111 7.764721 8.771324 8.193687 9.315475 6.297592 9.948656 5.909083 5.508469 4.662474 4.146926 3.588602 6.567107 6.632796 1.393138 2.423550 0.000000 7.302416 2.730482 7.850607 8.567516 3.697005 6.106924 5.952286 4.231088 7.377331 8.781927 7.300881 9.396162 6.193664 9.882588 6.019026 5.458807 5.122331 4.449577 4.230813 5.162854 4.841634 2.406401 1.393396 2.789601 0.000000 8.380041 2.730138 9.151061 9.782039 3.643520 7.998354 7.902850 6.404628 8.724251 9.796113 8.995202 10.422650 7.328007 10.909204 7.017018 6.474497 5.828560 5.163586 4.759343 7.137108 6.951982 2.408959 2.798161 1.390916 2.421122 0.000000 8.375552 1.761006 8.964771 9.703248 4.151078 7.441882 7.251506 5.615309 8.543755 9.789911 8.592088 10.447925 7.272463 10.868416 7.052790 6.441969 6.007666 5.276189 5.004597 6.525353 6.159763 2.767477 2.408478 2.403253 1.390540 1.392565 0.000000 4.993258 10.811047 2.071220 2.920254 6.103826 4.876822 5.032842 6.354035 2.706205 1.097693 4.179791 2.174304 2.896738 2.159375 3.994216 2.929723 4.863368 4.024315 4.874971 5.725033 5.924587 6.997734 7.165695 8.058668 8.354122 9.132834 9.253537 0.000000 2.885074 10.304486 3.291157 2.467985 6.481356 2.068150 3.314440 3.938944 2.148105 4.269502 1.088668 3.831507 2.936309 5.395852 3.195170 4.073298 4.420166 5.095301 5.220818 2.673668 4.148906 7.069336 6.565094 8.459003 7.614645 9.295622 8.913388 4.831250 0.000000 4.440598 10.727827 2.476788 2.757966 7.302514 2.083989 2.663028 4.257569 2.152962 3.655635 1.088554 3.658251 3.439840 4.377991 4.289419 4.196727 5.514941 5.438770 5.984958 3.324257 3.876162 7.779212 7.192187 9.139647 8.130633 9.894523 9.434142 4.449239 1.782283 0.000000 4.930560 12.989085 2.918014 2.057565 8.196736 5.305942 5.858179 7.357712 3.057503 2.197364 3.971714 1.093756 4.215092 2.659226 4.976555 5.073752 6.271354 6.346364 6.858327 6.336851 7.040961 9.154284 9.130079 10.379650 10.346876 11.464220 11.438661 3.036870 4.204016 3.818773 0.000000 4.202797 12.267339 3.194633 2.076606 7.019132 5.529952 6.170304 7.288078 3.040064 2.202479 4.372213 1.093183 3.550072 3.219741 4.071265 4.374465 5.184103 5.426280 5.772611 6.301255 7.155888 8.128404 8.347393 9.263370 9.654602 10.456392 10.620959 2.363238 4.534163 4.643481 1.785680 0.000000 6.922917 13.064493 3.358631 4.164433 8.605911 6.489648 6.490706 8.270441 4.382806 2.151779 5.552807 2.875672 5.169521 1.093493 6.285609 5.298603 7.302452 6.460333 7.377443 7.604860 7.606081 9.459187 9.550029 10.496096 10.665001 11.521180 11.587706 2.508604 6.213249 5.337061 2.841206 3.193630 0.000000 6.656772 12.848888 2.652376 3.699760 8.804464 5.483528 5.433223 7.429756 3.765291 2.151569 4.517159 2.818440 4.945803 1.092474 6.154581 5.219257 7.324109 6.545452 7.485676 6.742532 6.673257 9.520759 9.356314 10.681371 10.393104 11.601268 11.459064 3.065477 5.238536 4.019652 2.517500 3.645911 1.778074 0.000000 7.014799 11.883102 2.683347 4.390202 8.059048 5.624362 5.300239 7.217935 4.032336 2.154656 5.009955 3.518152 4.759655 1.091637 6.080865 4.553543 7.009897 5.717774 6.850851 6.777107 6.357077 8.691315 8.616381 9.722672 9.591786 10.598698 10.528360 2.488493 5.900017 4.749137 3.713961 4.128514 1.771741 1.774263 0.000000 4.901881 8.353248 2.325846 3.872894 4.551742 3.380679 3.159392 4.157467 2.665854 3.006262 3.552411 4.073179 2.133140 3.968256 3.365385 1.081733 3.852937 2.141629 3.376962 3.965190 3.651515 5.031132 4.892946 6.155587 5.930712 7.010849 6.902067 2.645145 4.405083 4.070932 4.965551 4.518665 4.749204 4.597257 3.728826 0.000000 2.804044 7.848913 5.844766 5.127697 2.583640 5.065848 5.940677 4.947410 4.745036 6.238068 5.209294 6.023179 3.418927 7.731246 2.158588 3.852933 1.081445 3.391475 2.141053 4.390978 5.823787 3.633784 4.041476 4.734382 5.364481 5.902245 6.155950 5.816124 4.984085 6.289594 6.998321 5.853034 8.218506 8.261120 8.031333 4.933933 0.000000 5.620306 6.380620 4.743069 5.772574 2.662046 4.828468 4.652207 4.476746 4.671283 5.230088 5.407648 6.096681 3.421141 6.253906 3.861901 2.154968 3.393241 1.082559 2.147594 4.713528 4.413524 2.894924 3.145801 3.792621 4.168943 4.680096 4.825657 4.540470 6.018240 6.170463 7.116735 6.229725 6.856091 7.007528 5.946571 2.484159 4.279586 0.000000 3.221906 8.061164 4.778545 4.484681 5.028911 2.139162 3.240197 2.148374 3.666650 5.902549 2.846272 5.806529 3.320344 7.165131 3.027038 3.978488 3.486897 4.346791 4.105441 1.079102 3.154962 5.267579 4.522248 6.630533 5.430464 7.278499 6.754025 6.081965 2.581184 3.758597 6.462003 6.304992 8.028490 7.244537 7.403436 4.600803 3.844900 5.168985 0.000000 6.728849 6.771893 5.073817 6.461779 6.073261 3.132506 2.100437 2.154847 5.075430 6.406360 4.469553 7.231201 4.887549 7.078968 5.601003 4.340468 5.825168 4.611485 5.352215 3.137309 1.079202 5.646207 4.531321 6.717423 4.733671 6.857342 5.963739 6.515457 5.198561 4.749440 7.846531 7.973805 8.109978 7.197844 6.702061 4.101265 6.616598 4.619269 4.167105 0.000000 5.231328 4.871125 5.964544 6.471849 2.727149 4.196580 4.324628 2.664141 5.328976 6.916543 5.268354 7.382078 4.155467 8.126794 3.953440 3.658205 3.251887 2.888253 2.610818 3.256615 3.461594 2.168053 1.082991 3.412564 2.140646 3.881032 3.384262 6.582602 5.532497 6.174080 8.316257 7.665666 8.919610 8.585288 7.992066 4.299594 3.672449 3.088516 3.474873 3.798445 0.000000 7.545506 4.888493 8.621439 8.994113 2.551001 8.041873 8.149123 6.927003 8.150516 8.983174 8.738951 9.485565 6.639446 10.163334 6.191293 5.875851 4.896001 4.495909 3.867649 7.313271 7.482288 2.140948 3.396492 1.082881 3.872303 2.158540 3.393382 8.180875 8.981366 9.702192 10.570677 9.312191 10.609669 10.964802 9.967886 6.550901 4.891519 4.157816 7.316461 7.615220 4.298878 0.000000 7.589283 2.872052 7.963362 8.752584 4.583538 5.912931 5.666624 3.850471 7.508985 9.025191 7.222490 9.650079 6.487203 10.071470 6.399061 5.815438 5.673223 5.003139 4.904678 4.946960 4.437476 3.388130 2.147288 3.871946 1.082357 3.401791 2.151660 8.713802 7.545582 7.973971 10.538079 10.016517 10.927594 10.485171 9.762388 6.193763 5.952800 4.771846 5.298327 4.221664 2.457622 4.954639 0.000000 9.361958 2.865437 10.130603 10.778499 4.510400 9.071188 8.945540 7.471504 9.740211 10.718170 10.057540 11.368402 8.325487 11.801759 8.004425 7.437850 6.778820 6.100139 5.701954 8.219263 7.988068 3.393571 3.880484 2.152289 3.399533 1.082349 2.150442 10.004505 10.362916 10.953731 12.422165 11.356830 12.373260 12.532225 11.460009 7.946251 6.800685 5.548240 8.352440 7.838181 4.963309 2.497473 4.292656 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3279449 0.0865743 0.0820519 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= 712 RedAO= T EigKep= 1.01D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.96D-07 NBFU= 709 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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94348030265 -2044.94348030279 -0.000000000141 -2044.94348030 2 2.038242734532e+03 -1.040900379469e+04 3.525329649399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.4555 278.27 0.0144 0.000 105 106 0.68591 -2044.77974195 2 Singlet-A 4.5996 269.56 0.1327 0.000 105 107 0.69333 3 Singlet-A 4.9218 251.91 0.0135 0.000 102 107 -0.14082 103 109 0.12132 105 108 0.62622 4 Singlet-A 5.1144 242.42 0.0062 0.000 102 106 -0.20179 102 107 -0.15665 103 106 0.26026 103 107 0.12830 104 106 -0.35275 104 107 0.38940 105 106 0.10829 105 108 -0.17525 5 Singlet-A 5.3618 231.24 0.0702 0.000 103 106 -0.10933 104 106 -0.20039 104 107 -0.22029 105 109 0.59461 6 Singlet-A 5.4356 228.09 0.0100 0.000 101 106 0.12956 102 106 0.13200 104 106 -0.36927 104 107 -0.23502 105 109 -0.24075 105 110 0.42840 7 Singlet-A 5.4988 225.48 0.0758 0.000 101 106 -0.25178 102 106 -0.35396 103 106 -0.11802 104 106 0.22967 105 110 0.45291 8 Singlet-A 5.5951 221.59 0.1453 0.000 100 106 0.12415 101 106 0.37074 101 107 0.10558 102 106 0.10056 102 107 0.20122 103 106 0.32679 103 108 -0.11757 104 106 0.24397 105 109 0.13477 105 110 0.22037 9 Singlet-A 5.6254 220.40 0.0085 0.000 101 107 -0.20654 104 107 0.10335 105 111 0.39661 105 112 0.25890 105 113 0.38578 105 114 0.11811 105 115 0.12424 10 Singlet-A 5.6379 219.91 0.0048 0.000 101 106 -0.25557 101 107 0.45972 102 107 0.20459 103 107 0.24574 104 107 -0.13326 105 111 0.15721 105 113 0.16308 PT39046.300S Sun Jul 18 22:59:20 2021 GINC-CIBELES02 PAULAPLA 18-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434803 RMSD=9.379e-10 PG=C01 [X(C19H17Cl2N3O3)] 0 1.960550228 1.9304418672 2.5975104452 0 -6.5604870139 -1.8280102827 -1.0096034751 0 3.7681703908 -0.6372982871 -0.7305678961 0 4.2172775967 0.8121427958 0.9356493749 0 -2.0347491512 1.9390779578 -0.4843787022 0 1.8087369463 -1.923689033 1.3626891376 0 1.6290252173 -2.8476398145 0.381901635 0 -0.3351379236 -2.3944221871 1.4157741947 0 3.225128161 -0.0788195509 0.4433422779 0 4.5139482746 0.4143837683 -1.3673420709 0 3.0558394138 -1.1956959381 1.5007006544 0 5.0482308798 1.2108088443 -0.162087941 0 1.881280842 0.6116615728 0.1594234036 0 5.5666718701 -0.1941205076 -2.2693800342 0 1.2313371031 1.460921733 1.0617117335 0 1.1730288003 0.2336643152 -0.9882510958 0 -0.0677630243 1.9103293927 0.8370211639 0 -0.1211349181 0.6667510739 -1.2330826768 0 -0.7437609401 1.4930226603 -0.3015065732 0 0.6214509181 -1.6619769615 1.956323944 0 0.3348421051 -3.102778938 0.4607354146 0 -3.0462307885 0.9996356617 -0.6077382715 0 -2.9639540157 -0.2807002176 -0.0603856759 0 -4.1990392429 1.419402107 -1.2677849592 0 -4.0469680702 -1.1481228495 -0.1877091958 0 -5.281148589 0.5538827925 -1.3884614679 0 -5.1953650055 -0.7271658398 -0.8492088726 0 3.8216692336 1.0368099872 -1.9489481837 0 3.0710911318 -0.7299337519 2.4845861524 0 3.8919619478 -1.8860923706 1.4047702636 0 6.0822584983 0.946296766 0.0769158434 0 4.9733823612 2.2912899904 -0.3104330882 0 6.1602656657 0.5937314246 -2.7412511449 0 6.2321651955 -0.8394272814 -1.6912824339 0 5.0990064386 -0.7897239407 -3.0556471798 0 1.651408076 -0.4505722532 -1.6760880226 0 -0.5686799749 2.5455181902 1.5547546789 0 -0.6622742642 0.3415607057 -2.1124878499 0 0.5129492951 -0.9436763731 2.7542789157 0 -0.1421870308 -3.8240002431 -0.1849886731 0 -2.0763643926 -0.6190897195 0.4597547269 0 -4.23681122 2.4205200662 -1.6788424363 0 -3.9916764185 -2.1426721132 0.2357420432 0 -6.1813094087 0.8689764257 -1.9002293809 Gaussian 16 18-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF40/ #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 difenoconazole_RS CONF40 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1384 A 1222 A 1222 1787 1384 105 105 2800.5443113460 44 44 44 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 -0.0563808928 0.000000 9.987257 0.000000 4.575684 10.400809 0.000000 3.017481 11.265639 2.253632 0.000000 5.045843 5.911778 6.353912 6.509555 0.000000 4.049958 8.699473 3.142595 3.669906 5.753696 0.000000 5.277205 8.369232 3.270954 4.516602 6.089856 1.359384 0.000000 5.036977 6.705091 4.952919 5.589013 5.027771 2.195588 2.265444 0.000000 3.205734 10.046342 1.408850 1.421457 5.709543 2.500981 3.196511 4.356964 0.000000 4.953618 11.304841 1.437950 2.355843 6.781575 4.498647 4.692913 6.256897 2.276595 0.000000 3.489325 9.958674 2.407859 2.387391 6.299321 1.450616 2.452841 3.597622 1.547281 3.597792 0.000000 4.203216 12.029756 2.318884 1.433334 7.127612 4.758607 5.334594 6.668433 2.313740 1.540256 3.539174 0.000000 2.773037 8.864653 2.431530 2.469737 4.184711 2.807332 3.475614 3.940491 1.537303 3.049733 2.538731 3.239123 0.000000 6.419073 12.301407 2.408102 3.620172 8.094342 5.505035 5.438338 7.297469 3.585385 1.513994 4.639067 2.585206 4.486700 0.000000 1.763768 8.707465 3.748375 3.058210 3.645044 3.446675 4.379954 4.176468 2.593913 4.215576 3.252559 4.016083 1.399212 5.712308 0.000000 4.044370 8.003638 2.749497 3.647394 3.667719 3.253493 3.402894 3.867912 2.521551 3.367211 3.432627 4.080998 1.400593 4.596563 2.389960 0.000000 2.685848 7.716260 4.864373 4.424626 2.369801 4.300846 5.071932 4.351704 3.867147 5.299920 4.454745 5.259367 2.438124 6.769438 1.392880 2.771712 0.000000 4.539138 6.909344 4.132767 4.852459 2.416877 4.144010 4.245254 4.053766 3.816249 4.643890 4.586442 5.307106 2.439626 5.845182 2.779563 1.386494 2.415505 0.000000 3.988601 6.735352 5.007982 5.158106 1.378063 4.578069 4.993847 4.269456 4.333309 5.472017 4.991405 5.800539 2.807151 6.822063 2.400085 2.394094 1.388295 1.392200 0.000000 3.887130 7.772035 4.262769 4.482523 5.097060 1.352976 2.213551 1.320505 3.402152 5.523546 2.520170 5.686559 3.159977 6.668312 3.305267 3.545168 3.806472 4.018298 4.112861 0.000000 5.704564 7.164670 4.391531 5.534028 5.650533 2.091922 1.321446 1.364823 4.183107 5.759968 3.481712 6.419578 4.034765 6.579200 4.689588 3.732824 5.043306 4.157679 4.781819 2.096387 0.000000 6.017298 4.528474 7.009330 7.428038 1.385953 5.999927 6.135058 4.792103 6.449634 7.620750 6.819110 8.109470 5.001943 8.852582 4.614914 4.305073 3.433360 3.009660 2.374569 5.206773 5.422462 0.000000 6.017001 4.028676 6.774792 7.331881 2.443483 5.244343 5.280176 3.682057 6.212828 7.623011 6.285867 8.150463 4.931625 8.812419 4.678976 4.270847 3.740838 3.217841 2.851927 4.339375 4.372385 1.394856 0.000000 7.289871 4.023528 8.245911 8.721140 2.359648 7.361320 7.409146 6.056111 7.764721 8.771324 8.193687 9.315475 6.297592 9.948656 5.909083 5.508469 4.662474 4.146926 3.588602 6.567107 6.632796 1.393138 2.423550 0.000000 7.302416 2.730482 7.850607 8.567516 3.697005 6.106924 5.952286 4.231088 7.377331 8.781927 7.300881 9.396162 6.193664 9.882588 6.019026 5.458807 5.122331 4.449577 4.230813 5.162854 4.841634 2.406401 1.393396 2.789601 0.000000 8.380041 2.730138 9.151061 9.782039 3.643520 7.998354 7.902850 6.404628 8.724251 9.796113 8.995202 10.422650 7.328007 10.909204 7.017018 6.474497 5.828560 5.163586 4.759343 7.137108 6.951982 2.408959 2.798161 1.390916 2.421122 0.000000 8.375552 1.761006 8.964771 9.703248 4.151078 7.441882 7.251506 5.615309 8.543755 9.789911 8.592088 10.447925 7.272463 10.868416 7.052790 6.441969 6.007666 5.276189 5.004597 6.525353 6.159763 2.767477 2.408478 2.403253 1.390540 1.392565 0.000000 4.993258 10.811047 2.071220 2.920254 6.103826 4.876822 5.032842 6.354035 2.706205 1.097693 4.179791 2.174304 2.896738 2.159375 3.994216 2.929723 4.863368 4.024315 4.874971 5.725033 5.924587 6.997734 7.165695 8.058668 8.354122 9.132834 9.253537 0.000000 2.885074 10.304486 3.291157 2.467985 6.481356 2.068150 3.314440 3.938944 2.148105 4.269502 1.088668 3.831507 2.936309 5.395852 3.195170 4.073298 4.420166 5.095301 5.220818 2.673668 4.148906 7.069336 6.565094 8.459003 7.614645 9.295622 8.913388 4.831250 0.000000 4.440598 10.727827 2.476788 2.757966 7.302514 2.083989 2.663028 4.257569 2.152962 3.655635 1.088554 3.658251 3.439840 4.377991 4.289419 4.196727 5.514941 5.438770 5.984958 3.324257 3.876162 7.779212 7.192187 9.139647 8.130633 9.894523 9.434142 4.449239 1.782283 0.000000 4.930560 12.989085 2.918014 2.057565 8.196736 5.305942 5.858179 7.357712 3.057503 2.197364 3.971714 1.093756 4.215092 2.659226 4.976555 5.073752 6.271354 6.346364 6.858327 6.336851 7.040961 9.154284 9.130079 10.379650 10.346876 11.464220 11.438661 3.036870 4.204016 3.818773 0.000000 4.202797 12.267339 3.194633 2.076606 7.019132 5.529952 6.170304 7.288078 3.040064 2.202479 4.372213 1.093183 3.550072 3.219741 4.071265 4.374465 5.184103 5.426280 5.772611 6.301255 7.155888 8.128404 8.347393 9.263370 9.654602 10.456392 10.620959 2.363238 4.534163 4.643481 1.785680 0.000000 6.922917 13.064493 3.358631 4.164433 8.605911 6.489648 6.490706 8.270441 4.382806 2.151779 5.552807 2.875672 5.169521 1.093493 6.285609 5.298603 7.302452 6.460333 7.377443 7.604860 7.606081 9.459187 9.550029 10.496096 10.665001 11.521180 11.587706 2.508604 6.213249 5.337061 2.841206 3.193630 0.000000 6.656772 12.848888 2.652376 3.699760 8.804464 5.483528 5.433223 7.429756 3.765291 2.151569 4.517159 2.818440 4.945803 1.092474 6.154581 5.219257 7.324109 6.545452 7.485676 6.742532 6.673257 9.520759 9.356314 10.681371 10.393104 11.601268 11.459064 3.065477 5.238536 4.019652 2.517500 3.645911 1.778074 0.000000 7.014799 11.883102 2.683347 4.390202 8.059048 5.624362 5.300239 7.217935 4.032336 2.154656 5.009955 3.518152 4.759655 1.091637 6.080865 4.553543 7.009897 5.717774 6.850851 6.777107 6.357077 8.691315 8.616381 9.722672 9.591786 10.598698 10.528360 2.488493 5.900017 4.749137 3.713961 4.128514 1.771741 1.774263 0.000000 4.901881 8.353248 2.325846 3.872894 4.551742 3.380679 3.159392 4.157467 2.665854 3.006262 3.552411 4.073179 2.133140 3.968256 3.365385 1.081733 3.852937 2.141629 3.376962 3.965190 3.651515 5.031132 4.892946 6.155587 5.930712 7.010849 6.902067 2.645145 4.405083 4.070932 4.965551 4.518665 4.749204 4.597257 3.728826 0.000000 2.804044 7.848913 5.844766 5.127697 2.583640 5.065848 5.940677 4.947410 4.745036 6.238068 5.209294 6.023179 3.418927 7.731246 2.158588 3.852933 1.081445 3.391475 2.141053 4.390978 5.823787 3.633784 4.041476 4.734382 5.364481 5.902245 6.155950 5.816124 4.984085 6.289594 6.998321 5.853034 8.218506 8.261120 8.031333 4.933933 0.000000 5.620306 6.380620 4.743069 5.772574 2.662046 4.828468 4.652207 4.476746 4.671283 5.230088 5.407648 6.096681 3.421141 6.253906 3.861901 2.154968 3.393241 1.082559 2.147594 4.713528 4.413524 2.894924 3.145801 3.792621 4.168943 4.680096 4.825657 4.540470 6.018240 6.170463 7.116735 6.229725 6.856091 7.007528 5.946571 2.484159 4.279586 0.000000 3.221906 8.061164 4.778545 4.484681 5.028911 2.139162 3.240197 2.148374 3.666650 5.902549 2.846272 5.806529 3.320344 7.165131 3.027038 3.978488 3.486897 4.346791 4.105441 1.079102 3.154962 5.267579 4.522248 6.630533 5.430464 7.278499 6.754025 6.081965 2.581184 3.758597 6.462003 6.304992 8.028490 7.244537 7.403436 4.600803 3.844900 5.168985 0.000000 6.728849 6.771893 5.073817 6.461779 6.073261 3.132506 2.100437 2.154847 5.075430 6.406360 4.469553 7.231201 4.887549 7.078968 5.601003 4.340468 5.825168 4.611485 5.352215 3.137309 1.079202 5.646207 4.531321 6.717423 4.733671 6.857342 5.963739 6.515457 5.198561 4.749440 7.846531 7.973805 8.109978 7.197844 6.702061 4.101265 6.616598 4.619269 4.167105 0.000000 5.231328 4.871125 5.964544 6.471849 2.727149 4.196580 4.324628 2.664141 5.328976 6.916543 5.268354 7.382078 4.155467 8.126794 3.953440 3.658205 3.251887 2.888253 2.610818 3.256615 3.461594 2.168053 1.082991 3.412564 2.140646 3.881032 3.384262 6.582602 5.532497 6.174080 8.316257 7.665666 8.919610 8.585288 7.992066 4.299594 3.672449 3.088516 3.474873 3.798445 0.000000 7.545506 4.888493 8.621439 8.994113 2.551001 8.041873 8.149123 6.927003 8.150516 8.983174 8.738951 9.485565 6.639446 10.163334 6.191293 5.875851 4.896001 4.495909 3.867649 7.313271 7.482288 2.140948 3.396492 1.082881 3.872303 2.158540 3.393382 8.180875 8.981366 9.702192 10.570677 9.312191 10.609669 10.964802 9.967886 6.550901 4.891519 4.157816 7.316461 7.615220 4.298878 0.000000 7.589283 2.872052 7.963362 8.752584 4.583538 5.912931 5.666624 3.850471 7.508985 9.025191 7.222490 9.650079 6.487203 10.071470 6.399061 5.815438 5.673223 5.003139 4.904678 4.946960 4.437476 3.388130 2.147288 3.871946 1.082357 3.401791 2.151660 8.713802 7.545582 7.973971 10.538079 10.016517 10.927594 10.485171 9.762388 6.193763 5.952800 4.771846 5.298327 4.221664 2.457622 4.954639 0.000000 9.361958 2.865437 10.130603 10.778499 4.510400 9.071188 8.945540 7.471504 9.740211 10.718170 10.057540 11.368402 8.325487 11.801759 8.004425 7.437850 6.778820 6.100139 5.701954 8.219263 7.988068 3.393571 3.880484 2.152289 3.399533 1.082349 2.150442 10.004505 10.362916 10.953731 12.422165 11.356830 12.373260 12.532225 11.460009 7.946251 6.800685 5.548240 8.352440 7.838181 4.963309 2.497473 4.292656 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3279449 0.0865743 0.0820519 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= 1222 RedAO= T EigKep= 1.08D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.25D-07 NBFU= 1216 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= 1343 1336 1340 1343 1343 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94820050618 -2045.03350432729 -0.085303821116 -2045.03321441840 0.000289908894 -2045.03410976944 -0.000895351040 -2045.03415388769 -0.000044118250 -2045.03416846455 -0.000014576856 -2045.03417009355 -0.000001629003 -2045.03417018917 -0.000000095621 -2045.03417021098 -0.000000021812 -2045.03417021250 -0.000000001521 -2045.03417021282 -0.000000000322 -2045.03417021255 0.000000000272 -2045.03417021 12 2.037830381262e+03 -1.040917069082e+04 3.525818208896e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT33434.699S Sun Jul 18 23:34:11 2021 GINC-CIBELES02 PAULAPLA 18-Jul-2021 0 Single Point difenoconazole_RS CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0341702 RMSD=6.200e-09 Dipole=1.6378862,0.8736527,-0.5905475 Quadrupole=1.1318806,-4.7543796,3.622499,-2.2517323,-2.4906519,-2.9980353 PG=C01 [X(C19H17Cl2N3O3)] 0 1.960550228 1.9304418672 2.5975104452 0 -6.5604870139 -1.8280102827 -1.0096034751 0 3.7681703908 -0.6372982871 -0.7305678961 0 4.2172775967 0.8121427958 0.9356493749 0 -2.0347491512 1.9390779578 -0.4843787022 0 1.8087369463 -1.923689033 1.3626891376 0 1.6290252173 -2.8476398145 0.381901635 0 -0.3351379236 -2.3944221871 1.4157741947 0 3.225128161 -0.0788195509 0.4433422779 0 4.5139482746 0.4143837683 -1.3673420709 0 3.0558394138 -1.1956959381 1.5007006544 0 5.0482308798 1.2108088443 -0.162087941 0 1.881280842 0.6116615728 0.1594234036 0 5.5666718701 -0.1941205076 -2.2693800342 0 1.2313371031 1.460921733 1.0617117335 0 1.1730288003 0.2336643152 -0.9882510958 0 -0.0677630243 1.9103293927 0.8370211639 0 -0.1211349181 0.6667510739 -1.2330826768 0 -0.7437609401 1.4930226603 -0.3015065732 0 0.6214509181 -1.6619769615 1.956323944 0 0.3348421051 -3.102778938 0.4607354146 0 -3.0462307885 0.9996356617 -0.6077382715 0 -2.9639540157 -0.2807002176 -0.0603856759 0 -4.1990392429 1.419402107 -1.2677849592 0 -4.0469680702 -1.1481228495 -0.1877091958 0 -5.281148589 0.5538827925 -1.3884614679 0 -5.1953650055 -0.7271658398 -0.8492088726 0 3.8216692336 1.0368099872 -1.9489481837 0 3.0710911318 -0.7299337519 2.4845861524 0 3.8919619478 -1.8860923706 1.4047702636 0 6.0822584983 0.946296766 0.0769158434 0 4.9733823612 2.2912899904 -0.3104330882 0 6.1602656657 0.5937314246 -2.7412511449 0 6.2321651955 -0.8394272814 -1.6912824339 0 5.0990064386 -0.7897239407 -3.0556471798 0 1.651408076 -0.4505722532 -1.6760880226 0 -0.5686799749 2.5455181902 1.5547546789 0 -0.6622742642 0.3415607057 -2.1124878499 0 0.5129492951 -0.9436763731 2.7542789157 0 -0.1421870308 -3.8240002431 -0.1849886731 0 -2.0763643926 -0.6190897195 0.4597547269 0 -4.23681122 2.4205200662 -1.6788424363 0 -3.9916764185 -2.1426721132 0.2357420432 0 -6.1813094087 0.8689764257 -1.9002293809