Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization difenoconazole_RR CONF4 gas EM64L-G16RevC.01 5-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-2508532/Gau-6223.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508532/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF4/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_RR CONF4 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 1.7335 1.7287 1.3935 1.419 1.3939 1.4099 1.3613 1.3678 1.336 1.4364 1.341 1.3097 1.3085 1.3517 1.5422 1.528 1.5407 1.5149 1.094 1.0891 1.0889 1.0901 1.0975 1.3939 1.3913 1.0914 1.0906 1.0892 1.3839 1.3838 1.0806 1.3872 1.082 1.3828 1.0815 1.0797 1.0786 1.3898 1.3871 1.3858 1.0839 1.3848 1.0819 1.3854 1.0812 1.3857 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 26 108.364 106.1916 117.9136 121.5798 109.6221 127.8451 102.7211 102.509 105.4177 107.6481 113.2486 109.3872 110.7577 110.1994 103.1915 112.0703 107.0884 113.5173 111.0488 109.6182 112.6063 109.4029 108.0871 109.3798 108.8001 108.4733 104.1176 108.5232 111.4591 113.3398 111.0769 108.2967 123.425 119.054 117.0811 110.1505 111.4289 111.1605 107.9789 107.7533 108.2344 121.7147 116.4002 121.8096 122.1973 118.8295 118.9104 119.4118 120.1567 120.4176 119.2039 120.7163 120.0524 120.6025 119.1262 120.2702 110.265 123.1561 126.578 114.8736 121.8475 123.2775 122.4722 117.0764 120.4218 119.4479 121.7579 118.7912 119.9336 119.7523 120.3137 120.0615 119.4873 120.4496 119.6823 120.0491 120.2662 119.8272 119.7232 120.4495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -31.4604 -148.1455 89.7789 13.6996 -108.7993 130.9572 36.9366 152.4321 -85.9109 -27.4149 -148.4197 92.407 58.8095 -121.5667 33.7085 -148.2616 170.5694 0.9163 -74.8586 46.9947 164.9276 92.7705 -145.3762 -27.4432 -0.9798 179.3409 -169.8073 10.5134 -0.5902 178.9852 0.5676 -179.7667 0.0275 -179.541 -158.4869 79.6467 -38.6849 87.4521 -34.4143 -152.7459 -34.5409 -156.4074 85.2611 48.4285 -139.4133 166.6098 -21.232 -72.2117 99.9466 8.383 126.1128 -111.6971 129.9091 -112.3611 9.829 -106.0477 11.682 133.8722 -178.9711 61.2121 -59.6094 64.6056 -55.2111 -176.0327 -60.211 179.9723 59.1508 -5.2826 171.4436 -177.5844 -0.8582 -171.8278 5.2568 0.8243 177.9089 176.5443 -2.1049 -0.3467 -178.9959 0.419 178.5117 -176.6634 1.4293 -178.7463 1.6342 -0.1007 -179.7202 178.7081 -1.6668 0.6025 -179.7724 178.3627 -0.9961 0.3971 -178.9618 -178.0535 1.7231 0.019 179.7956 -0.3138 -179.8566 179.0642 -0.4786 -0.517 -179.9577 179.7077 0.267 179.9348 -0.1849 -0.5269 179.3535 -179.5176 0.6019 -0.0781 -179.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2850.8369647149 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= 1.33D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.64D-07 NBFU= 708 Berny optimization. local minimum Step number 21 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00103 0.00447 0.00559 0.00685 0.01355 0.01706 0.01789 0.01839 0.02218 0.02232 0.02241 0.02248 0.02273 0.02274 0.02276 0.02279 0.02280 0.02281 0.02282 0.02283 0.02285 0.02288 0.02320 0.02568 0.02601 0.02674 0.02814 0.03766 0.03925 0.04020 0.04570 0.04950 0.05504 0.05569 0.05697 0.05783 0.05799 0.06061 0.06896 0.07832 0.09023 0.09512 0.10814 0.11193 0.11998 0.13073 0.14801 0.15417 0.15606 0.15937 0.15974 0.15984 0.15989 0.15996 0.16002 0.16002 0.16012 0.16060 0.16085 0.16237 0.19866 0.20406 0.21911 0.22039 0.22499 0.23034 0.23476 0.23608 0.23972 0.24334 0.24424 0.24849 0.25003 0.25071 0.26283 0.27213 0.28838 0.29857 0.30626 0.30887 0.32415 0.33900 0.34281 0.34550 0.34672 0.34783 0.34872 0.34913 0.34978 0.35087 0.35526 0.35752 0.35756 0.35793 0.35824 0.35861 0.35903 0.36121 0.36583 0.37107 0.39027 0.39687 0.41525 0.41935 0.43266 0.43448 0.43621 0.43948 0.44980 0.46228 0.47406 0.47735 0.47946 0.48061 0.48236 0.48374 0.48709 0.49785 0.51107 0.52750 0.53880 0.55819 0.56840 0.62269 0.69447 -8.38909064e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33458 3.32814 2.67599 2.72619 2.67152 2.70068 2.60705 2.61907 2.56819 2.74018 2.55617 2.49743 2.49547 2.57892 2.92534 2.90659 2.92107 2.87296 2.06597 2.05708 2.05674 2.05898 2.07277 2.64858 2.64195 2.06854 2.06486 2.06239 2.62593 2.62668 2.04401 2.62953 2.04412 2.62246 2.04553 2.03919 2.03932 2.63572 2.63323 2.63361 2.04622 2.62801 2.04638 2.62712 2.04537 2.63209 2.04535 1.89174 1.84719 2.05788 2.12253 1.90981 2.23485 1.79010 1.79153 1.83592 1.86575 1.97618 1.90197 1.93704 1.94202 1.80356 1.93795 1.85432 1.99256 1.93797 1.92910 1.97894 1.91125 1.88686 1.88718 1.88201 1.91710 1.81981 1.88084 1.92964 1.98427 1.93713 1.90963 2.15867 2.07033 2.04626 1.92491 1.92679 1.92755 1.89626 1.89310 1.89442 2.12901 2.02880 2.12391 2.13109 2.05896 2.09194 2.08117 2.10693 2.09432 2.07679 2.12009 2.08553 2.09474 2.08179 2.10660 1.92671 2.14294 2.21350 2.00650 2.12517 2.15150 2.14659 2.02867 2.10723 2.08326 2.12205 2.07786 2.09094 2.07997 2.11227 2.09022 2.08956 2.10339 2.08445 2.10220 2.09653 2.08809 2.08485 2.11024 -0.52112 -2.54153 1.59691 0.19142 -1.95211 2.23273 0.65151 2.64683 -1.49189 -0.51796 -2.63186 1.56506 1.18094 -1.97150 0.39443 -2.78681 2.97967 0.01482 -1.31344 0.79579 2.88408 1.61600 -2.55795 -0.46966 -0.01394 3.12019 -2.96423 0.16990 -0.01146 3.12442 0.00640 -3.12736 0.00350 -3.13228 -2.75184 1.40859 -0.66340 1.55551 -0.56725 -2.63924 -0.58597 -2.70873 1.50246 0.88255 -2.39788 2.94264 -0.33779 -1.21938 1.78338 0.19859 2.24216 -1.87934 2.30541 -1.93421 0.22748 -1.78285 0.26072 2.42241 -3.13893 1.04851 -1.04664 1.11402 -0.98173 -3.07687 -1.08556 3.10188 1.00673 -0.08415 2.99699 -3.08867 -0.00754 -3.00314 0.08585 0.00857 3.09755 3.07033 -0.02913 -0.01409 -3.11356 0.01211 3.11109 -3.07591 0.02307 -3.11711 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0.00011 0.00010 0.00008 0.00011 -0.00003 0.00009 -0.00007 0.00005 -0.00007 -0.00004 -0.00003 -0.00001 0.00009 0.00007 -0.00003 -0.00004 -0.00001 0.00002 -0.00003 -0.00000 -0.00003 -0.00001 -0.00002 -0.00000 0.00005 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00005 -0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00004 -0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00000 -0.00001 0.00001 -0.00000 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0.00010 0.00012 0.00007 0.00006 0.00007 0.00008 0.00007 0.00009 0.00009 0.00008 0.00010 -0.00011 -0.00004 -0.00008 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00007 0.00006 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00003 0.00004 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 3.33456 3.32812 2.67597 2.72616 2.67157 2.70065 2.60706 2.61907 2.56821 2.74017 2.55620 2.49744 2.49545 2.57893 2.92532 2.90659 2.92110 2.87296 2.06597 2.05708 2.05674 2.05897 2.07277 2.64857 2.64195 2.06854 2.06486 2.06239 2.62593 2.62668 2.04401 2.62952 2.04413 2.62245 2.04552 2.03919 2.03932 2.63573 2.63322 2.63358 2.04622 2.62800 2.04637 2.62713 2.04537 2.63208 2.04535 1.89178 1.84719 2.05789 2.12255 1.90979 2.23484 1.79013 1.79154 1.83594 1.86574 1.97620 1.90195 1.93701 1.94203 1.80356 1.93795 1.85433 1.99256 1.93795 1.92912 1.97894 1.91125 1.88686 1.88714 1.88202 1.91713 1.81981 1.88084 1.92964 1.98424 1.93711 1.90966 2.15866 2.07032 2.04628 1.92491 1.92677 1.92753 1.89628 1.89311 1.89442 2.12902 2.02881 2.12389 2.13108 2.05895 2.09195 2.08117 2.10693 2.09432 2.07677 2.12010 2.08553 2.09476 2.08176 2.10662 1.92672 2.14291 2.21353 2.00648 2.12518 2.15152 2.14657 2.02869 2.10724 2.08326 2.12197 2.07794 2.09094 2.07998 2.11227 2.09021 2.08959 2.10336 2.08445 2.10221 2.09652 2.08809 2.08486 2.11024 -0.52097 -2.54138 1.59704 0.19127 -1.95225 2.23256 0.65144 2.64675 -1.49197 -0.51798 -2.63186 1.56502 1.18043 -1.97203 0.39496 -2.78633 2.97961 0.01488 -1.31352 0.79566 2.88399 1.61578 -2.55822 -0.46989 -0.01405 3.12023 -2.96421 0.17006 -0.01146 3.12438 0.00649 -3.12741 0.00344 -3.13230 -2.75175 1.40871 -0.66331 1.55559 -0.56714 -2.63916 -0.58586 -2.70859 1.50258 0.88255 -2.39791 2.94265 -0.33781 -1.21939 1.78333 0.19871 2.24226 -1.87922 2.30551 -1.93412 0.22758 -1.78273 0.26082 2.42252 -3.13886 1.04857 -1.04656 1.11410 -0.98166 -3.07679 -1.08547 3.10195 1.00683 -0.08426 2.99695 -3.08876 -0.00755 -3.00310 0.08588 0.00858 3.09755 3.07040 -0.02907 -0.01410 -3.11357 0.01211 3.11106 -3.07590 0.02305 -3.11712 0.03549 -0.01734 3.13528 3.11809 -0.03445 0.01827 -3.13427 3.10857 -0.02765 0.00840 -3.12781 -3.10694 0.03467 -0.00408 3.13753 -0.00565 -3.14054 3.13070 -0.00419 -0.00297 -3.13941 3.13861 0.00217 3.13998 -0.00137 -0.00837 3.13347 -3.13564 0.00571 0.00082 -3.14102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001693 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.768777e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7646 1.7612 1.4161 1.4426 1.4137 1.4291 1.3796 1.386 1.359 1.45 1.3527 1.3216 1.3205 1.3647 1.548 1.5381 1.5458 1.5203 1.0933 1.0886 1.0884 1.0896 1.0969 1.4016 1.3981 1.0946 1.0927 1.0914 1.3896 1.39 1.0816 1.3915 1.0817 1.3877 1.0824 1.0791 1.0792 1.3948 1.3934 1.3936 1.0828 1.3907 1.0829 1.3902 1.0824 1.3928 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 108.3887 105.8362 117.908 121.6123 109.4242 128.0475 102.5654 102.647 105.1907 106.8995 113.227 108.9749 110.984 111.2693 103.3365 111.0366 106.2445 114.1654 111.0376 110.5294 113.3848 109.5064 108.109 108.1273 107.8315 109.8415 104.2671 107.7644 110.56 113.69 110.9896 109.4136 123.6829 118.6212 117.242 110.2893 110.3971 110.4403 108.6475 108.4664 108.542 121.9833 116.2414 121.691 122.1024 117.9697 119.8595 119.242 120.7183 119.9956 118.9911 121.4723 119.492 120.0196 119.278 120.6995 110.3924 122.7815 126.8245 114.9638 121.7633 123.272 122.9907 116.2345 120.7354 119.3621 121.5843 119.0529 119.8023 119.1737 121.024 119.7606 119.723 120.5153 119.43 120.4473 120.1221 119.639 119.4532 120.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -29.8577 -145.6191 91.4965 10.9677 -111.8477 127.9261 37.3287 151.6521 -85.479 -29.6769 -150.7947 89.6715 67.6626 -112.9587 22.5994 -159.6725 170.7225 0.8491 -75.2546 45.5957 165.2456 92.5902 -146.5595 -26.9096 -0.7989 178.7735 -169.8381 9.7343 -0.6567 179.0161 0.3665 -179.1844 0.2006 -179.4666 -157.6686 80.7063 -38.0101 89.1242 -32.5009 -151.2174 -33.5737 -155.1988 86.0848 50.5664 -137.3884 168.6006 -19.3542 -69.8653 102.1799 11.3786 128.4663 -107.6782 132.0901 -110.8222 13.0334 -102.1496 14.9381 138.7937 -179.8475 60.0752 -59.9679 63.8286 -56.2487 -176.2919 -62.1982 177.7245 57.6814 -4.8213 171.7149 -176.968 -0.4318 -172.0671 4.9188 0.4908 177.4767 175.9171 -1.6692 -0.8075 -178.3938 0.6937 178.2522 -176.2367 1.3218 -178.5972 2.0331 -0.9931 179.6371 178.6523 -1.9733 1.0446 -179.581 178.1095 -1.5832 0.4806 -179.2122 -178.0161 1.9844 -0.2331 179.7674 -0.3232 -179.9399 179.3774 -0.2393 -0.1705 -179.875 179.829 0.1245 179.9076 -0.0784 -0.4788 179.5353 -179.659 0.327 0.0465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0585600500 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.341175 0.000000 2.954039 10.695250 0.000000 4.505891 10.874288 2.217544 0.000000 5.038143 5.858008 6.459193 6.303793 0.000000 3.977797 8.645757 3.623868 3.141803 5.674972 0.000000 5.162831 9.011898 4.455786 3.266282 5.924818 1.336042 0.000000 4.921398 6.851787 5.512768 4.955299 4.925725 2.173881 2.243154 0.000000 3.155685 9.920610 1.393467 1.393909 5.678157 2.478869 3.150048 4.322613 0.000000 4.025992 11.686039 1.418985 2.328304 6.932628 4.734159 5.314092 6.585726 2.280610 0.000000 3.459602 9.647245 2.371347 2.397640 6.261956 1.436396 2.420379 3.562577 1.542233 3.558513 0.000000 4.856567 11.696274 2.320560 1.409857 6.703497 4.461726 4.652274 6.214888 2.242026 1.540674 3.567493 0.000000 2.736473 8.719075 2.440755 2.405694 4.161159 2.748955 3.364471 3.871404 1.527965 3.121119 2.518032 3.003495 0.000000 4.013453 11.611894 2.433856 3.525762 6.625885 5.718373 6.361502 7.311255 3.287504 1.514851 4.679008 2.555586 3.513741 0.000000 1.733450 7.849427 3.019052 3.712918 3.642493 3.373869 4.254548 4.069537 2.573736 3.856075 3.227825 4.156511 1.393916 3.869759 0.000000 3.999266 8.596485 3.614692 2.738630 3.625908 3.214360 3.299352 3.836558 2.516960 3.964018 3.415934 3.328444 1.391281 4.286393 2.375800 0.000000 2.655822 6.778004 4.376824 4.828011 2.387568 4.223276 4.931349 4.234683 3.842789 5.075099 4.423717 5.236653 2.427309 4.854742 1.383914 2.757529 0.000000 4.494995 7.641417 4.813301 4.119588 2.366024 4.098165 4.128499 4.011737 3.806879 5.159863 4.566461 4.601110 2.429454 5.197790 2.764144 1.383797 2.402211 0.000000 3.957187 6.649863 5.116093 4.984639 1.361346 4.518221 4.861411 4.187901 4.319126 5.626385 4.969167 5.418533 2.800005 5.446373 2.392742 2.386305 1.387235 1.382835 0.000000 3.804355 7.362643 4.418186 4.264093 5.061718 1.340974 2.187810 1.308465 3.380495 5.614559 2.494989 5.483181 3.123382 6.365299 3.239097 3.545159 3.743281 4.016748 4.086963 0.000000 5.574888 7.987313 5.459643 4.389902 5.470221 2.066653 1.309729 1.351691 4.136671 6.363157 3.444216 5.716657 3.926677 7.248777 4.552801 3.641290 4.886327 4.043216 4.637925 2.074922 0.000000 5.392129 4.491779 7.205549 7.165307 1.367814 5.946268 6.253795 4.786237 6.400872 7.874253 6.704172 7.727060 4.945938 7.651418 4.247891 4.568419 2.953712 3.406320 2.338288 5.057864 5.581199 0.000000 5.316868 3.990635 7.119812 7.016105 2.417392 5.230850 5.524185 3.734530 6.200916 7.976772 6.185707 7.804873 4.904325 7.998174 4.285072 4.619636 3.244503 3.682688 2.836342 4.170136 4.687273 1.389819 0.000000 6.325567 3.986120 8.366856 8.464207 2.349937 7.285585 7.631580 6.071964 7.667181 8.997240 8.003157 8.934524 6.193787 8.616278 5.364833 5.858850 4.003367 4.653458 3.528566 6.340266 6.925051 1.387107 2.409984 0.000000 6.194242 2.699978 8.221214 8.216187 3.666456 6.095905 6.415639 4.359541 7.335193 9.178879 7.124069 9.073559 6.130039 9.225542 5.423112 5.943084 4.427832 5.060277 4.195140 4.884712 5.449280 2.397078 1.385841 2.773554 0.000000 7.083702 2.698843 9.324042 9.482422 3.624710 7.929035 8.297603 6.473575 8.611234 10.080083 8.749159 10.062026 7.204509 9.769050 6.314167 6.949882 5.014508 5.804689 4.692824 6.831478 7.459184 2.399705 2.781850 1.384762 2.405254 0.000000 7.017342 1.728653 9.251920 9.366761 4.129531 7.404352 7.761220 5.737746 8.458810 10.154734 8.354138 10.117878 7.170541 10.036281 6.331531 6.979884 5.182296 5.967212 4.953236 6.198904 6.815709 2.763132 2.400699 2.395445 1.385390 1.385704 0.000000 4.747075 12.641949 2.030411 2.978334 8.015728 5.378729 5.959206 7.369581 3.066831 1.093965 4.070362 2.186580 4.131441 2.145774 4.831275 4.997644 6.096400 6.231599 6.703587 6.345540 7.100384 8.929928 8.985051 10.051098 10.151882 11.108260 11.147024 0.000000 4.426636 10.600515 2.781948 2.480954 7.255084 2.070964 2.644844 4.219047 2.163203 3.768138 1.089137 3.655839 3.423907 5.102721 4.272136 4.175485 5.486009 5.412059 5.958462 3.291856 3.844601 7.722782 7.165457 9.042450 8.078682 9.781872 9.344552 4.034826 0.000000 2.903278 9.479499 2.459861 3.278913 6.498456 2.054285 3.280751 3.899243 2.155584 3.839162 1.088890 4.239539 2.955433 4.814895 3.216421 4.090275 4.434914 5.113142 5.242695 2.644355 4.108562 6.817223 6.273492 8.035743 7.097917 8.696182 8.271217 4.263976 1.767333 0.000000 5.868636 12.704668 3.132725 2.037804 7.698720 5.156583 5.188757 6.978546 3.133433 2.211992 4.240169 1.090141 4.044552 3.260409 5.233719 4.252454 6.315231 5.521249 6.435331 6.293853 6.330031 8.739538 8.791943 9.960734 10.058175 11.094131 11.132069 2.374498 4.064078 4.957198 0.000000 5.068304 11.450508 3.017809 2.079467 6.133317 4.912620 5.009819 6.386442 2.791079 2.189563 4.240870 1.097453 2.994247 2.574023 4.099399 2.979379 4.953321 4.066079 4.940495 5.786133 5.909529 7.272788 7.515483 8.424835 8.845030 9.629807 9.810472 2.993486 4.501632 4.926054 1.773130 0.000000 5.090312 12.503911 3.368858 4.081930 7.286991 6.610828 7.124735 8.210151 4.147989 2.150600 5.579840 2.842906 4.389525 1.091419 4.846214 4.945337 5.730037 5.815991 6.172501 7.327333 8.041555 8.405273 8.842699 9.333643 10.111022 10.545557 10.891159 2.482290 5.894638 5.805285 3.262729 2.692799 0.000000 3.659216 10.742333 2.731186 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3.923230 5.007959 6.903175 8.001164 4.295675 0.000000 6.474032 2.850228 8.414640 8.368058 4.547720 5.924538 6.215384 4.023257 7.484090 9.470473 7.051271 9.350788 6.435893 9.669890 5.815560 6.312066 5.016676 5.593004 4.874115 4.652554 5.167640 3.375694 2.136489 3.854725 1.081185 3.386539 2.146262 10.392653 7.935900 7.000989 10.298064 9.229888 10.596094 8.892051 9.891434 7.023776 4.848817 5.856582 4.479951 5.418163 2.440109 4.936609 0.000000 7.928957 2.844848 10.256886 10.483954 4.489665 8.991285 9.376791 7.546261 9.602507 10.979625 9.777599 11.004730 8.179882 10.575850 7.239188 7.934898 5.916603 6.760445 5.624732 7.887955 8.538121 3.380185 3.862918 2.141383 3.385178 1.081069 2.144521 12.006541 10.820914 9.689696 12.044099 10.536178 11.323852 9.586392 10.698473 8.822665 5.312110 6.869472 7.548618 8.792750 4.946509 2.472184 4.280309 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3419376 0.0933664 0.0858718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.646155 0.000000 3.030202 10.904897 0.000000 4.576977 10.880626 2.247880 0.000000 5.078862 5.912350 6.509859 6.345000 0.000000 3.948178 8.617066 3.656572 3.190186 5.758817 0.000000 5.161340 8.813000 4.518435 3.334064 5.997055 1.359030 0.000000 4.868464 6.672186 5.570070 5.038790 5.058470 2.195080 2.265258 0.000000 3.198729 10.005685 1.416073 1.413707 5.712276 2.506160 3.198743 4.375016 0.000000 4.167358 11.913318 1.442639 2.349606 7.016577 4.789476 5.395417 6.682617 2.318485 0.000000 3.464906 9.733984 2.382456 2.412074 6.328106 1.450040 2.452648 3.597729 1.548021 3.578086 0.000000 4.954398 11.759959 2.345072 1.429137 6.738089 4.523199 4.740156 6.316346 2.267967 1.545762 3.591450 0.000000 2.774549 8.803850 2.467581 2.433448 4.185224 2.799534 3.425743 3.950591 1.538099 3.179975 2.547459 3.030696 0.000000 4.189674 11.964479 2.442770 3.573508 6.766460 5.806111 6.481786 7.455841 3.341862 1.520302 4.718403 2.573862 3.609117 0.000000 1.764585 8.035301 3.063445 3.752647 3.662413 3.388801 4.279640 4.092617 2.592545 3.950292 3.249583 4.206551 1.401571 4.009649 0.000000 4.044566 8.582400 3.633495 2.749139 3.652109 3.311642 3.404799 3.994947 2.525953 3.995730 3.464592 3.324834 1.398062 4.362801 2.390165 0.000000 2.685713 6.978352 4.421884 4.865943 2.400068 4.258986 4.965080 4.283549 3.865098 5.166698 4.461533 5.279286 2.437546 5.000391 1.389582 2.772212 0.000000 4.540642 7.608485 4.840894 4.135949 2.387821 4.198971 4.227583 4.190625 3.823019 5.204430 4.624055 4.602806 2.439687 5.293442 2.779182 1.389981 2.415321 0.000000 3.991579 6.724936 5.149718 5.008251 1.379592 4.584925 4.920214 4.305639 4.334830 5.693349 5.015772 5.437483 2.805755 5.569899 2.399225 2.393260 1.391485 1.387744 0.000000 3.743305 7.372049 4.456728 4.329572 5.185075 1.352667 2.213451 1.320544 3.418989 5.688803 2.519926 5.560945 3.193062 6.478142 3.260283 3.680036 3.796492 4.167758 4.194753 0.000000 5.552422 7.691565 5.528909 4.475960 5.567897 2.091658 1.321585 1.364707 4.194367 6.464197 3.482060 5.824986 4.002518 7.397390 4.578196 3.785922 4.924266 4.190870 4.723742 2.096521 0.000000 5.510461 4.528795 7.297743 7.182131 1.385952 5.977596 6.222236 4.808249 6.438608 7.997118 6.762117 7.761726 4.978405 7.857975 4.319485 4.562643 3.041810 3.383715 2.369392 5.131406 5.538156 0.000000 5.364869 4.028728 7.142847 6.956234 2.443635 5.188598 5.405272 3.678887 6.166308 8.023217 6.176445 7.766192 4.869778 8.127337 4.290521 4.557871 3.277333 3.625374 2.830521 4.181362 4.550311 1.394761 0.000000 6.568797 4.023687 8.552063 8.528038 2.360075 7.340657 7.593719 6.068520 7.770428 9.215430 8.115301 9.031026 6.288355 8.938290 5.526628 5.879264 4.175486 4.638215 3.593946 6.429147 6.848120 1.393446 2.423555 0.000000 6.323885 2.730579 8.293980 8.156034 3.697781 6.029347 6.227909 4.206276 7.324080 9.269820 7.128155 9.049908 6.123550 9.415625 5.485090 5.881629 4.519080 4.998571 4.212466 4.865851 5.201236 2.407035 1.393648 2.790328 0.000000 7.374339 2.730227 9.533987 9.530076 3.643591 7.956104 8.197660 6.401138 8.716623 10.317981 8.860276 10.154242 7.301668 10.123347 6.498210 6.954198 5.208333 5.773756 4.758982 6.893646 7.294922 2.408719 2.797467 1.390680 2.421142 0.000000 7.255638 1.761177 9.408588 9.355642 4.151475 7.375250 7.591463 5.595746 8.510659 10.331560 8.415087 10.152179 7.220342 10.326519 6.469248 6.944610 5.338079 5.911595 4.994752 6.211043 6.571758 2.767627 2.407979 2.403649 1.390210 1.392843 0.000000 4.882206 12.865126 2.039321 2.966568 8.095577 5.383603 5.989046 7.416208 3.075722 1.093264 4.043781 2.190412 4.171663 2.161550 4.914540 5.012913 6.182882 6.264378 6.763381 6.370793 7.149845 9.046313 9.015302 10.272412 10.227052 11.349710 11.318573 0.000000 4.444750 10.652347 2.781320 2.455631 7.303761 2.083679 2.666559 4.254201 2.151724 3.750994 1.088562 3.645372 3.434118 5.102222 4.287820 4.193997 5.514069 5.442309 5.986112 3.319536 3.876725 7.757690 7.135405 9.126422 8.055865 9.861508 9.374050 3.967629 0.000000 2.892521 9.692469 2.440236 3.281609 6.578813 2.065980 3.313411 3.933250 2.147742 3.834299 1.088380 4.242701 2.979107 4.822561 3.239915 4.137232 4.483060 5.177344 5.301281 2.667299 4.145821 6.925330 6.327924 8.217350 7.194857 8.901997 8.437910 4.216096 1.781518 0.000000 5.975598 12.721027 3.173913 2.044444 7.715773 5.212964 5.265397 7.069775 3.162452 2.220341 4.267059 1.089563 4.066391 3.270186 5.281938 4.232668 6.351242 5.502383 6.439278 6.365313 6.425904 8.747240 8.725799 10.023530 9.998303 11.146656 11.125086 2.390540 4.058998 4.968359 0.000000 5.123810 11.456874 3.008600 2.084840 6.124689 4.952555 5.084129 6.472479 2.780107 2.192516 4.239184 1.096862 2.975774 2.600729 4.102786 2.933075 4.948846 4.024992 4.914940 5.841800 6.007922 7.260177 7.431989 8.468812 8.773166 9.665204 9.789521 3.016021 4.473451 4.901321 1.784578 0.000000 5.268540 12.832929 3.387842 4.126168 7.418762 6.698720 7.245196 8.358041 4.201049 2.159549 5.618723 2.860105 4.476523 1.094625 4.978873 5.009254 5.869062 5.897760 6.286406 7.441602 8.193233 8.597704 8.956015 9.639960 10.280598 10.880723 11.159283 2.516965 5.891351 5.814155 3.268387 2.735208 0.000000 3.789606 11.077710 2.708789 3.615262 5.740630 5.572183 6.222168 6.970261 3.249504 2.159444 4.701745 2.802435 3.035298 1.092677 3.304809 3.665186 4.106341 4.407714 4.601236 6.087100 6.986858 6.874825 7.245371 7.916410 8.559243 9.133808 9.408252 3.067848 5.270524 4.847351 3.688485 2.481086 1.776801 0.000000 4.004124 12.180484 2.708048 4.356665 7.220067 6.216538 7.061412 7.867379 3.870134 2.159003 5.055361 3.512202 4.165420 1.091368 4.268791 5.120079 5.271332 5.991074 6.056980 6.785026 7.955038 8.232211 8.490451 9.256132 9.717858 10.393552 10.591274 2.488974 5.470674 4.923251 4.174975 3.665789 1.773721 1.772982 0.000000 4.902274 9.337480 3.858531 2.325368 4.527370 3.472752 3.220211 4.339908 2.673252 4.007053 3.589350 2.959438 2.131432 4.592996 3.366120 1.081646 3.853138 2.144547 3.375139 4.129846 3.779692 5.425191 5.354257 6.736548 6.633760 7.789857 7.735599 4.928650 4.064962 4.460806 3.666869 2.594859 5.091072 4.060575 5.476524 0.000000 2.799751 6.547494 5.125183 5.844949 2.635166 5.000866 5.813179 4.824970 4.739679 5.930457 5.207273 6.220442 3.417340 5.627786 2.153290 3.853739 1.081704 3.392760 2.147392 4.335482 5.667420 2.970890 3.295799 3.851364 4.344551 4.782301 4.977450 6.902581 6.287214 5.039168 7.304887 5.913116 6.517203 4.745569 5.723143 4.934392 0.000000 5.621767 7.685095 5.761824 4.751514 2.608499 4.913313 4.670513 4.678454 4.683625 5.993976 5.456939 5.187699 3.423486 6.088600 3.861361 2.162123 3.390601 1.082446 2.139287 4.903952 4.504492 3.559455 3.882751 4.689386 5.186877 5.812887 6.010779 7.037205 6.180355 6.109093 5.967447 4.508661 6.567646 5.206298 6.868143 2.493772 4.277952 0.000000 3.082080 7.186698 4.446071 4.834821 5.213533 2.138872 3.240000 2.148595 3.685000 5.781213 2.845566 5.926748 3.389576 6.421809 3.035267 4.143732 3.554125 4.548248 4.266643 1.079094 3.155111 5.090560 4.195209 6.301475 4.804703 6.723339 6.064209 6.448753 3.751608 2.572876 6.805924 6.213643 7.452909 6.026496 6.563940 4.775092 3.862331 5.403504 0.000000 6.569029 7.743739 6.461833 5.163279 5.932181 3.132236 2.100646 2.154749 5.085868 7.286370 4.470007 6.482970 4.841629 8.218901 5.473947 4.368766 5.676081 4.608196 5.252730 3.137403 1.079161 5.841107 4.848160 7.083013 5.389126 7.461172 6.709092 7.975761 4.751045 5.195857 6.996824 6.588909 8.946425 7.778335 8.849715 4.213737 6.427600 4.676204 4.167243 0.000000 4.820407 4.870754 6.322472 6.025020 2.727281 4.131656 4.325641 2.660071 5.260002 7.246569 5.178048 6.938678 4.072979 7.512294 3.678271 3.795653 2.954184 3.102583 2.579478 3.172681 3.504130 2.167916 1.082814 3.412516 2.140186 3.880121 3.383314 8.205075 6.103838 5.400452 7.868991 6.697850 8.363375 6.707230 7.917082 4.536353 3.247933 3.480475 3.338296 3.895914 0.000000 6.952557 4.888524 8.868991 8.885687 2.551666 8.038614 8.301351 6.948059 8.176685 9.397969 8.693563 9.231027 6.652717 8.960910 5.889786 6.203729 4.505368 4.914352 3.882543 7.223386 7.653517 2.141369 3.396617 1.082895 3.873047 2.158470 3.393812 10.470352 9.709248 8.805380 10.217912 8.572635 9.578394 7.899872 9.278207 7.057661 4.162171 4.906806 7.082974 7.896590 4.299062 0.000000 6.557311 2.873748 8.445495 8.265281 4.583606 5.809996 5.971193 3.803329 7.432333 9.515216 7.013299 9.286444 6.396181 9.812074 5.841559 6.228800 5.078517 5.524631 4.880067 4.586167 4.851949 3.388262 2.146986 3.872682 1.082363 3.402426 2.152274 10.414257 7.872293 7.062276 10.196656 9.121612 10.717422 9.032638 10.102973 6.903672 4.965882 5.743528 4.566411 5.002353 2.456136 4.955388 0.000000 8.277668 2.864979 10.515827 10.559146 4.510604 9.031926 9.278882 7.467928 9.742168 11.270617 9.916469 11.133157 8.307441 10.994399 7.462167 7.955231 6.140639 6.737923 5.705758 7.958214 8.365410 3.393396 3.879793 2.151975 3.399359 1.082354 2.150490 12.308292 10.926723 9.931069 12.130509 10.605651 11.725226 9.984527 11.235195 8.793339 5.634972 6.729317 7.750549 8.502596 4.962396 2.497286 4.293265 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415645 0.0914635 0.0838105 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= 724 724 724 724 724 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 2817.4785633373 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 -0.0571356024 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2825.3296329467 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 -0.0581863641 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2840.9465219389 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 -0.0591820406 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2827.2420273516 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 -0.0580237535 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2821.5739821064 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 -0.0575804146 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2826.4211604973 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 -0.0579425904 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2825.9107235989 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 -0.0579305436 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2826.4222747803 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 -0.0579628732 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2826.4428262597 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 -0.0579622731 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2825.5482721405 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 -0.0578928834 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2824.5838110455 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 -0.0578171192 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2824.2197487216 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 -0.0577812496 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2823.8532493486 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 -0.0577517927 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2823.9736380816 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 -0.0577613689 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2824.1712158678 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 -0.0577816865 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2824.3201355124 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 -0.0578008607 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2824.4227730210 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 -0.0578183329 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2824.4375712958 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 -0.0578305742 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2824.4836772844 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 -0.0578381032 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2824.4661593291 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 -0.0578382204 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= 1.30D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.13D-07 NBFU= 708 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33221750079 -2044.56594789655 -0.233730395763 -2044.88278836724 -0.316840470681 -2044.91444158613 -0.031653218896 -2044.93754920271 -0.023107616583 -2044.93842218463 -0.000872981920 -2044.93859729010 -0.000175105470 -2044.93861108324 -0.000013793133 -2044.93861225393 -0.000001170696 -2044.93861247037 -0.000000216436 -2044.93861248324 -0.000000012873 -2044.93861248464 -0.000000001401 -2044.93861248496 -0.000000000317 -2044.93861248473 0.000000000233 -2044.93861248495 -0.000000000220 -2044.93861248459 0.000000000353 -2044.93861248 16 2.039058991526e+03 -1.051015776230e+04 3.575381753620e+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. 1.53552545e+00 -1.02989706e+00 -1.76487490e-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 0.000856396 -0.003798998 0.014302860 -0.011790380 0.005583799 0.006713452 0.001776894 -0.003303780 0.015415334 0.004739720 0.013182590 -0.007905920 -0.001563079 -0.006866176 -0.010542385 0.005251187 -0.005495938 0.009580224 0.013891657 0.006351984 -0.011483442 -0.014671163 0.003727058 -0.001297598 -0.009883186 0.005674547 0.002073781 0.008384442 -0.007589211 -0.004411125 0.006102686 0.000086785 0.006788326 0.007263148 -0.007097585 -0.007219019 -0.000071922 -0.001475877 -0.002026925 -0.001636612 -0.004746185 -0.000017174 -0.001679677 0.000849978 -0.004339511 0.002613408 0.002027587 -0.004465689 -0.003382191 -0.003518591 0.001755956 0.000504263 0.000712349 -0.005155323 0.006571256 0.001834012 0.002372437 -0.006323470 -0.007879866 0.013974231 -0.006368206 0.011406001 -0.012198090 -0.005893742 0.001550258 0.004183776 0.004503265 0.003920950 -0.000039792 -0.001298936 -0.004187700 -0.002821271 0.001414901 0.004929631 0.002332061 -0.004203871 -0.003715409 -0.000642435 0.005296071 -0.002213470 -0.003053332 -0.000254381 0.000966844 0.000746314 0.000908306 -0.001127225 -0.001858557 -0.000511266 -0.002001403 -0.000700881 0.000211090 0.001119033 0.000309172 -0.001564691 0.000477802 0.000348656 0.001730638 -0.000676654 -0.001619571 -0.001463231 0.001317112 -0.000248577 -0.000006184 0.000161405 0.002118251 0.001678929 0.000435758 0.000874533 -0.000607435 0.000519598 -0.000485231 -0.001495495 -0.000065531 -0.000442805 0.000677600 -0.000414985 -0.000336944 -0.000057259 0.000351668 -0.000489166 0.000720675 -0.001127585 -0.000309304 0.001258647 -0.000655446 -0.000600283 -0.000427251 0.000933076 0.000588361 -0.001201555 -0.000162212 0.000232623 0.015415334 0.005111768 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94357287386 -2044.94357624403 -0.000003370174 -2044.94357622999 0.000000014044 -2044.94357628862 -0.000000058627 -2044.94357629265 -0.000000004031 -2044.94357629329 -0.000000000648 -2044.94357629363 -0.000000000337 -2044.94357629340 0.000000000227 -2044.94357629368 -0.000000000273 -2044.94357629 9 2.038246267339e+03 -1.045682565781e+04 3.549227493068e+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) PT270942.900S Mon Jul 5 13:59:04 2021 1.74362156e+00 -1.04856968e+00 -2.38367882e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9435763 5.721E-9 7.219E-6 0.8702846,-3.0206058,2.1503213,-1.0852488,0.4832796,2.3347885 C01 [X(C19H17Cl2N3O3)] 1.6081016 -1.2129702 -0.373157 -0.000000306 -0.000000811 -0.000005733 0.000002357 -0.000000853 -0.000000679 -0.000000202 -0.000001865 -0.000012955 0.000012412 -0.000002388 -0.000018173 -0.000015265 -0.000000037 -0.000004401 0.000025392 -0.000001527 0.000004976 -0.000005021 -0.000002276 0.000006286 0.000012522 0.000000412 0.000012449 -0.000008582 -0.000003290 0.000029739 -0.000002466 -0.000000129 0.000016294 0.000001738 -0.000004069 0.000005223 -0.000002930 0.000012430 -0.000009533 -0.000008559 -0.000001049 -0.000009897 -0.000000762 -0.000007293 -0.000005633 0.000003606 0.000002291 0.000007007 0.000002951 0.000000491 0.000002504 -0.000000572 0.000001582 -0.000004449 -0.000006434 -0.000001900 -0.000003720 0.000022132 0.000004187 0.000009473 -0.000027620 -0.000004489 -0.000011066 -0.000009055 0.000002319 -0.000009874 0.000004345 -0.000005645 -0.000003710 -0.000013535 0.000015865 0.000012350 0.000002987 0.000001172 -0.000002499 0.000014524 -0.000004647 -0.000003968 0.000002812 0.000004631 0.000001815 -0.000007285 -0.000004657 -0.000002290 -0.000000204 0.000001001 -0.000002549 0.000001187 -0.000002588 -0.000002920 -0.000001451 -0.000000449 -0.000001044 0.000000660 0.000000404 0.000004270 -0.000000877 -0.000000280 0.000002564 -0.000000051 0.000001116 0.000000903 0.000000697 0.000001902 -0.000000283 -0.000001146 0.000001375 -0.000000243 -0.000000127 0.000000397 0.000002242 -0.000001713 -0.000000003 -0.000001236 -0.000000461 0.000001427 0.000001242 0.000004564 -0.000001236 0.000001598 0.000000816 0.000001040 0.000001877 0.000003475 -0.000005169 -0.000005121 -0.000000244 0.000001431 -0.000000838 -0.000003673 -0.000000126 0.000000764 -0.000000636 0.000001300 -0.000000764 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-BELVIS12 PAULAPLA Optimization difenoconazole_RR CONF4 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_RR CONF4 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_RR/gas/CONF4/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 1.7646 1.7612 1.4161 1.4426 1.4137 1.4291 1.3796 1.386 1.359 1.45 1.3527 1.3216 1.3205 1.3647 1.548 1.5381 1.5458 1.5203 1.0933 1.0886 1.0884 1.0896 1.0969 1.4016 1.3981 1.0946 1.0927 1.0914 1.3896 1.39 1.0816 1.3915 1.0817 1.3877 1.0824 1.0791 1.0792 1.3948 1.3934 1.3936 1.0828 1.3907 1.0829 1.3902 1.0824 1.3928 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 26 108.3887 105.8362 117.908 121.6123 109.4242 128.0475 102.5654 102.647 105.1907 106.8995 113.227 108.9749 110.984 111.2693 103.3365 111.0366 106.2445 114.1654 111.0376 110.5294 113.3848 109.5064 108.109 108.1273 107.8315 109.8415 104.2671 107.7644 110.56 113.69 110.9896 109.4136 123.6829 118.6212 117.242 110.2893 110.3971 110.4403 108.6475 108.4664 108.542 121.9833 116.2414 121.691 122.1024 117.9697 119.8595 119.242 120.7183 119.9956 118.9911 121.4723 119.492 120.0196 119.278 120.6995 110.3924 122.7815 126.8245 114.9638 121.7633 123.272 122.9907 116.2345 120.7354 119.3621 121.5843 119.0529 119.8023 119.1737 121.024 119.7606 119.723 120.5153 119.43 120.4473 120.1221 119.639 119.4532 120.9078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -29.8577 -145.6191 91.4965 10.9677 -111.8477 127.9261 37.3287 151.6521 -85.479 -29.6769 -150.7947 89.6715 67.6626 -112.9587 22.5994 -159.6725 170.7225 0.8491 -75.2546 45.5957 165.2456 92.5902 -146.5595 -26.9096 -0.7989 178.7735 -169.8381 9.7343 -0.6567 179.0161 0.3665 -179.1844 0.2006 -179.4666 -157.6686 80.7063 -38.0101 89.1242 -32.5009 -151.2174 -33.5737 -155.1988 86.0848 50.5664 -137.3884 168.6006 -19.3542 -69.8653 102.1799 11.3786 128.4663 -107.6782 132.0901 -110.8222 13.0334 -102.1496 14.9381 138.7937 -179.8475 60.0752 -59.9679 63.8286 -56.2487 -176.2919 -62.1982 177.7245 57.6814 -4.8213 171.7149 -176.968 -0.4318 -172.0671 4.9188 0.4908 177.4767 175.9171 -1.6692 -0.8075 -178.3938 0.6937 178.2522 -176.2367 1.3218 -178.5972 2.0331 -0.9931 179.6371 178.6523 -1.9733 1.0446 -179.581 178.1095 -1.5832 0.4806 -179.2122 -178.0161 1.9844 -0.2331 179.7674 -0.3232 -179.9399 179.3774 -0.2393 -0.1705 -179.875 179.829 0.1245 179.9076 -0.0784 -0.4788 179.5353 -179.659 0.327 0.0465 -179.9675 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00105 0.00286 0.00417 0.00622 0.00844 0.01049 0.01467 0.01614 0.01734 0.01762 0.01808 0.01834 0.01921 0.02067 0.02269 0.02386 0.02425 0.02445 0.02542 0.02628 0.02724 0.02809 0.02849 0.02956 0.03334 0.03646 0.03679 0.03950 0.04114 0.04277 0.04469 0.04536 0.04819 0.04948 0.05195 0.05843 0.06091 0.06219 0.06848 0.07268 0.08192 0.08681 0.09351 0.10490 0.10783 0.10895 0.10918 0.11270 0.11436 0.11578 0.11646 0.11743 0.11864 0.12221 0.12315 0.12356 0.12463 0.14192 0.15018 0.15515 0.16003 0.16031 0.17506 0.17714 0.18211 0.18504 0.19132 0.19519 0.19781 0.20968 0.21222 0.21431 0.21789 0.23044 0.23395 0.24192 0.24788 0.25121 0.25231 0.25907 0.26230 0.26910 0.28333 0.29127 0.29947 0.31456 0.31705 0.32564 0.32842 0.33153 0.33487 0.33622 0.34049 0.34338 0.34554 0.34774 0.35021 0.35844 0.35929 0.36128 0.36205 0.36231 0.36269 0.36494 0.36658 0.36954 0.37055 0.37436 0.38393 0.40357 0.41212 0.41300 0.43111 0.44951 0.45778 0.46088 0.46549 0.46743 0.47418 0.49727 0.50975 0.51393 0.52201 0.54986 0.60012 Angle between quadratic step and forces= 76.94 degrees. 1 2 0.00038686 0.00000017 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.33458 3.32814 2.67599 2.72619 2.67152 2.70068 2.60705 2.61907 2.56819 2.74018 2.55617 2.49743 2.49547 2.57892 2.92534 2.90659 2.92107 2.87296 2.06597 2.05708 2.05674 2.05898 2.07277 2.64858 2.64195 2.06854 2.06486 2.06239 2.62593 2.62668 2.04401 2.62953 2.04412 2.62246 2.04553 2.03919 2.03932 2.63572 2.63323 2.63361 2.04622 2.62801 2.04638 2.62712 2.04537 2.63209 2.04535 1.89174 1.84719 2.05788 2.12253 1.90981 2.23485 1.79010 1.79153 1.83592 1.86575 1.97618 1.90197 1.93704 1.94202 1.80356 1.93795 1.85432 1.99256 1.93797 1.92910 1.97894 1.91125 1.88686 1.88718 1.88201 1.91710 1.81981 1.88084 1.92964 1.98427 1.93713 1.90963 2.15867 2.07033 2.04626 1.92491 1.92679 1.92755 1.89626 1.89310 1.89442 2.12901 2.02880 2.12391 2.13109 2.05896 2.09194 2.08117 2.10693 2.09432 2.07679 2.12009 2.08553 2.09474 2.08179 2.10660 1.92671 2.14294 2.21350 2.00650 2.12517 2.15150 2.14659 2.02867 2.10723 2.08326 2.12205 2.07786 2.09094 2.07997 2.11227 2.09022 2.08956 2.10339 2.08445 2.10220 2.09653 2.08809 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2.708048 4.356665 7.220067 6.216538 7.061412 7.867379 3.870134 2.159003 5.055361 3.512202 4.165420 1.091368 4.268791 5.120079 5.271332 5.991074 6.056980 6.785026 7.955038 8.232211 8.490451 9.256132 9.717858 10.393552 10.591274 2.488974 5.470674 4.923251 4.174975 3.665789 1.773721 1.772982 0.000000 4.902274 9.337480 3.858531 2.325368 4.527370 3.472752 3.220211 4.339908 2.673252 4.007053 3.589350 2.959438 2.131432 4.592996 3.366120 1.081646 3.853138 2.144547 3.375139 4.129846 3.779692 5.425191 5.354257 6.736548 6.633760 7.789857 7.735599 4.928650 4.064962 4.460806 3.666869 2.594859 5.091072 4.060575 5.476524 0.000000 2.799751 6.547494 5.125183 5.844949 2.635166 5.000866 5.813179 4.824970 4.739679 5.930457 5.207273 6.220442 3.417340 5.627786 2.153290 3.853739 1.081704 3.392760 2.147392 4.335482 5.667420 2.970890 3.295799 3.851364 4.344551 4.782301 4.977450 6.902581 6.287214 5.039168 7.304887 5.913116 6.517203 4.745569 5.723143 4.934392 0.000000 5.621767 7.685095 5.761824 4.751514 2.608499 4.913313 4.670513 4.678454 4.683625 5.993976 5.456939 5.187699 3.423486 6.088600 3.861361 2.162123 3.390601 1.082446 2.139287 4.903952 4.504492 3.559455 3.882751 4.689386 5.186877 5.812887 6.010779 7.037205 6.180355 6.109093 5.967447 4.508661 6.567646 5.206298 6.868143 2.493772 4.277952 0.000000 3.082080 7.186698 4.446071 4.834821 5.213533 2.138872 3.240000 2.148595 3.685000 5.781213 2.845566 5.926748 3.389576 6.421809 3.035267 4.143732 3.554125 4.548248 4.266643 1.079094 3.155111 5.090560 4.195209 6.301475 4.804703 6.723339 6.064209 6.448753 3.751608 2.572876 6.805924 6.213643 7.452909 6.026496 6.563940 4.775092 3.862331 5.403504 0.000000 6.569029 7.743739 6.461833 5.163279 5.932181 3.132236 2.100646 2.154749 5.085868 7.286370 4.470007 6.482970 4.841629 8.218901 5.473947 4.368766 5.676081 4.608196 5.252730 3.137403 1.079161 5.841107 4.848160 7.083013 5.389126 7.461172 6.709092 7.975761 4.751045 5.195857 6.996824 6.588909 8.946425 7.778335 8.849715 4.213737 6.427600 4.676204 4.167243 0.000000 4.820407 4.870754 6.322472 6.025020 2.727281 4.131656 4.325641 2.660071 5.260002 7.246569 5.178048 6.938678 4.072979 7.512294 3.678271 3.795653 2.954184 3.102583 2.579478 3.172681 3.504130 2.167916 1.082814 3.412516 2.140186 3.880121 3.383314 8.205075 6.103838 5.400452 7.868991 6.697850 8.363375 6.707230 7.917082 4.536353 3.247933 3.480475 3.338296 3.895914 0.000000 6.952557 4.888524 8.868991 8.885687 2.551666 8.038614 8.301351 6.948059 8.176685 9.397969 8.693563 9.231027 6.652717 8.960910 5.889786 6.203729 4.505368 4.914352 3.882543 7.223386 7.653517 2.141369 3.396617 1.082895 3.873047 2.158470 3.393812 10.470352 9.709248 8.805380 10.217912 8.572635 9.578394 7.899872 9.278207 7.057661 4.162171 4.906806 7.082974 7.896590 4.299062 0.000000 6.557311 2.873748 8.445495 8.265281 4.583606 5.809996 5.971193 3.803329 7.432333 9.515216 7.013299 9.286444 6.396181 9.812074 5.841559 6.228800 5.078517 5.524631 4.880067 4.586167 4.851949 3.388262 2.146986 3.872682 1.082363 3.402426 2.152274 10.414257 7.872293 7.062276 10.196656 9.121612 10.717422 9.032638 10.102973 6.903672 4.965882 5.743528 4.566411 5.002353 2.456136 4.955388 0.000000 8.277668 2.864979 10.515827 10.559146 4.510604 9.031926 9.278882 7.467928 9.742168 11.270617 9.916469 11.133157 8.307441 10.994399 7.462167 7.955231 6.140639 6.737923 5.705758 7.958214 8.365410 3.393396 3.879793 2.151975 3.399359 1.082354 2.150490 12.308292 10.926723 9.931069 12.130509 10.605651 11.725226 9.984527 11.235195 8.793339 5.634972 6.729317 7.750549 8.502596 4.962396 2.497286 4.293265 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415645 0.0914635 0.0838105 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= 1.30D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.13D-07 NBFU= 708 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= 723 722 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94357629340 -2044.94357629 1 2.038246267127e+03 -1.045682566059e+04 3.549227496062e+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 75.13% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.33D-14 1.00D-09 XBig12= 3.39D+02 5.79D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.33D-14 1.00D-09 XBig12= 9.32D+01 1.77D+00. 132 vectors produced by pass 2 Test12= 6.33D-14 1.00D-09 XBig12= 9.94D-01 6.40D-02. 132 vectors produced by pass 3 Test12= 6.33D-14 1.00D-09 XBig12= 5.35D-03 5.62D-03. 132 vectors produced by pass 4 Test12= 6.33D-14 1.00D-09 XBig12= 1.45D-05 3.96D-04. 129 vectors produced by pass 5 Test12= 6.33D-14 1.00D-09 XBig12= 2.44D-08 1.04D-05. 56 vectors produced by pass 6 Test12= 6.33D-14 1.00D-09 XBig12= 3.17D-11 4.16D-07. 4 vectors produced by pass 7 Test12= 6.33D-14 1.00D-09 XBig12= 4.04D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 849 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 270.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.614 -4.909 230.625 -6.381 0.579 221.311 480.551 10.822 362.291 -11.157 0.220 395.628 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT158065.200S Mon Jul 5 16:44:00 2021 1.74362382e+00 -1.04856857e+00 -2.38368540e-01 3.58613660e+02 -4.90911115e+00 2.30625437e+02 -6.38133398e+00 5.78931441e-01 2.21311167e+02 -4.0899 -2.1570 -0.0014 -0.0009 0.0008 2.4188 7.4289 27.2618 37.0565 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.3390 27.2534 37.0428 39.1802 50.8112 62.2245 66.3638 87.4723 95.5583 107.8573 144.4817 158.7304 172.3202 197.7421 208.3601 231.8372 249.2403 252.1294 305.4355 312.3251 331.6910 343.3525 362.1631 376.7322 387.0276 404.5178 428.0102 441.7727 448.0822 464.6917 476.2646 517.0637 536.8317 583.5940 595.3901 642.7001 658.0009 674.2855 678.2487 690.2237 697.1504 708.7632 719.8154 748.2533 754.0351 794.0040 822.8228 828.8468 852.9806 856.0354 860.0418 870.9193 877.9479 900.6621 903.2616 924.9298 929.8230 955.8490 956.1750 974.2756 986.9424 989.8813 1015.9843 1022.8290 1025.9160 1042.5827 1058.6373 1082.9802 1088.6073 1099.1475 1127.6909 1137.1944 1158.1972 1159.3628 1164.0270 1174.6256 1195.4114 1198.3208 1216.5027 1227.6941 1235.4480 1251.3428 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2.5617 3.7156 1.2847 1.7648 2.9454 5.3035 3.6979 1.6513 1.8352 1.8057 1.2194 1.5034 2.8550 1.3887 1.3153 3.2123 3.0431 3.6424 1.1564 1.0511 1.0506 2.6230 2.4081 1.0907 3.8631 7.2550 6.6760 6.3497 6.3294 1.0692 1.0370 1.0868 1.1001 1.0584 1.0982 1.1020 1.1086 1.0888 1.0893 1.0893 1.0950 1.0954 1.0925 1.0941 1.0958 1.1017 0.0003 0.0032 0.0034 0.0048 0.0102 0.0113 0.0124 0.0211 0.0325 0.0625 0.0446 0.0934 0.1336 0.1308 0.1713 0.0673 0.3122 0.0641 0.3368 0.3971 0.3763 0.4615 0.2534 0.4553 0.4447 0.2544 0.3350 0.5708 0.5964 0.4733 0.4884 0.4493 0.8954 1.1716 1.1020 1.5567 1.5530 1.3121 0.9788 0.9632 1.2469 1.7632 1.2121 1.7759 1.3997 2.4128 1.5168 0.5745 0.6230 0.6962 1.3762 0.6389 1.0167 0.6697 0.8544 1.8042 1.5922 0.7100 0.6879 3.5957 0.7542 0.7883 3.2943 2.0992 3.1008 3.3221 2.3259 1.7812 2.5442 2.1583 1.5050 1.0051 1.1651 1.4938 1.5853 2.2699 1.2022 1.9476 2.2630 1.5335 2.3037 3.4279 1.1920 1.7398 2.9542 5.3477 3.7860 1.7039 1.9428 1.9438 1.3306 1.6681 3.2381 1.6016 1.5504 3.8119 3.6998 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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 5-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_RR/gas/CONF4/o #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_RR CONF4 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 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2.506160 3.198743 4.375016 0.000000 4.167358 11.913318 1.442639 2.349606 7.016577 4.789476 5.395417 6.682617 2.318485 0.000000 3.464906 9.733984 2.382456 2.412074 6.328106 1.450040 2.452648 3.597729 1.548021 3.578086 0.000000 4.954398 11.759959 2.345072 1.429137 6.738089 4.523199 4.740156 6.316346 2.267967 1.545762 3.591450 0.000000 2.774549 8.803850 2.467581 2.433448 4.185224 2.799534 3.425743 3.950591 1.538099 3.179975 2.547459 3.030696 0.000000 4.189674 11.964479 2.442770 3.573508 6.766460 5.806111 6.481786 7.455841 3.341862 1.520302 4.718403 2.573862 3.609117 0.000000 1.764585 8.035301 3.063445 3.752647 3.662413 3.388801 4.279640 4.092617 2.592545 3.950292 3.249583 4.206551 1.401571 4.009649 0.000000 4.044566 8.582400 3.633495 2.749139 3.652109 3.311642 3.404799 3.994947 2.525953 3.995730 3.464592 3.324834 1.398062 4.362801 2.390165 0.000000 2.685713 6.978352 4.421884 4.865943 2.400068 4.258986 4.965080 4.283549 3.865098 5.166698 4.461533 5.279286 2.437546 5.000391 1.389582 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8.023217 6.176445 7.766192 4.869778 8.127337 4.290521 4.557871 3.277333 3.625374 2.830521 4.181362 4.550311 1.394761 0.000000 6.568797 4.023687 8.552063 8.528038 2.360075 7.340657 7.593719 6.068520 7.770428 9.215430 8.115301 9.031026 6.288355 8.938290 5.526628 5.879264 4.175486 4.638215 3.593946 6.429147 6.848120 1.393446 2.423555 0.000000 6.323885 2.730579 8.293980 8.156034 3.697781 6.029347 6.227909 4.206276 7.324080 9.269820 7.128155 9.049908 6.123550 9.415625 5.485090 5.881629 4.519080 4.998571 4.212466 4.865851 5.201236 2.407035 1.393648 2.790328 0.000000 7.374339 2.730227 9.533987 9.530076 3.643591 7.956104 8.197660 6.401138 8.716623 10.317981 8.860276 10.154242 7.301668 10.123347 6.498210 6.954198 5.208333 5.773756 4.758982 6.893646 7.294922 2.408719 2.797467 1.390680 2.421142 0.000000 7.255638 1.761177 9.408588 9.355642 4.151475 7.375250 7.591463 5.595746 8.510659 10.331560 8.415087 10.152179 7.220342 10.326519 6.469248 6.944610 5.338079 5.911595 4.994752 6.211043 6.571758 2.767627 2.407979 2.403649 1.390210 1.392843 0.000000 4.882206 12.865126 2.039321 2.966568 8.095577 5.383603 5.989046 7.416208 3.075722 1.093264 4.043781 2.190412 4.171663 2.161550 4.914540 5.012913 6.182882 6.264378 6.763381 6.370793 7.149845 9.046313 9.015302 10.272412 10.227052 11.349710 11.318573 0.000000 4.444750 10.652347 2.781320 2.455631 7.303761 2.083679 2.666559 4.254201 2.151724 3.750994 1.088562 3.645372 3.434118 5.102222 4.287820 4.193997 5.514069 5.442309 5.986112 3.319536 3.876725 7.757690 7.135405 9.126422 8.055865 9.861508 9.374050 3.967629 0.000000 2.892521 9.692469 2.440236 3.281609 6.578813 2.065980 3.313411 3.933250 2.147742 3.834299 1.088380 4.242701 2.979107 4.822561 3.239915 4.137232 4.483060 5.177344 5.301281 2.667299 4.145821 6.925330 6.327924 8.217350 7.194857 8.901997 8.437910 4.216096 1.781518 0.000000 5.975598 12.721027 3.173913 2.044444 7.715773 5.212964 5.265397 7.069775 3.162452 2.220341 4.267059 1.089563 4.066391 3.270186 5.281938 4.232668 6.351242 5.502383 6.439278 6.365313 6.425904 8.747240 8.725799 10.023530 9.998303 11.146656 11.125086 2.390540 4.058998 4.968359 0.000000 5.123810 11.456874 3.008600 2.084840 6.124689 4.952555 5.084129 6.472479 2.780107 2.192516 4.239184 1.096862 2.975774 2.600729 4.102786 2.933075 4.948846 4.024992 4.914940 5.841800 6.007922 7.260177 7.431989 8.468812 8.773166 9.665204 9.789521 3.016021 4.473451 4.901321 1.784578 0.000000 5.268540 12.832929 3.387842 4.126168 7.418762 6.698720 7.245196 8.358041 4.201049 2.159549 5.618723 2.860105 4.476523 1.094625 4.978873 5.009254 5.869062 5.897760 6.286406 7.441602 8.193233 8.597704 8.956015 9.639960 10.280598 10.880723 11.159283 2.516965 5.891351 5.814155 3.268387 2.735208 0.000000 3.789606 11.077710 2.708789 3.615262 5.740630 5.572183 6.222168 6.970261 3.249504 2.159444 4.701745 2.802435 3.035298 1.092677 3.304809 3.665186 4.106341 4.407714 4.601236 6.087100 6.986858 6.874825 7.245371 7.916410 8.559243 9.133808 9.408252 3.067848 5.270524 4.847351 3.688485 2.481086 1.776801 0.000000 4.004124 12.180484 2.708048 4.356665 7.220067 6.216538 7.061412 7.867379 3.870134 2.159003 5.055361 3.512202 4.165420 1.091368 4.268791 5.120079 5.271332 5.991074 6.056980 6.785026 7.955038 8.232211 8.490451 9.256132 9.717858 10.393552 10.591274 2.488974 5.470674 4.923251 4.174975 3.665789 1.773721 1.772982 0.000000 4.902274 9.337480 3.858531 2.325368 4.527370 3.472752 3.220211 4.339908 2.673252 4.007053 3.589350 2.959438 2.131432 4.592996 3.366120 1.081646 3.853138 2.144547 3.375139 4.129846 3.779692 5.425191 5.354257 6.736548 6.633760 7.789857 7.735599 4.928650 4.064962 4.460806 3.666869 2.594859 5.091072 4.060575 5.476524 0.000000 2.799751 6.547494 5.125183 5.844949 2.635166 5.000866 5.813179 4.824970 4.739679 5.930457 5.207273 6.220442 3.417340 5.627786 2.153290 3.853739 1.081704 3.392760 2.147392 4.335482 5.667420 2.970890 3.295799 3.851364 4.344551 4.782301 4.977450 6.902581 6.287214 5.039168 7.304887 5.913116 6.517203 4.745569 5.723143 4.934392 0.000000 5.621767 7.685095 5.761824 4.751514 2.608499 4.913313 4.670513 4.678454 4.683625 5.993976 5.456939 5.187699 3.423486 6.088600 3.861361 2.162123 3.390601 1.082446 2.139287 4.903952 4.504492 3.559455 3.882751 4.689386 5.186877 5.812887 6.010779 7.037205 6.180355 6.109093 5.967447 4.508661 6.567646 5.206298 6.868143 2.493772 4.277952 0.000000 3.082080 7.186698 4.446071 4.834821 5.213533 2.138872 3.240000 2.148595 3.685000 5.781213 2.845566 5.926748 3.389576 6.421809 3.035267 4.143732 3.554125 4.548248 4.266643 1.079094 3.155111 5.090560 4.195209 6.301475 4.804703 6.723339 6.064209 6.448753 3.751608 2.572876 6.805924 6.213643 7.452909 6.026496 6.563940 4.775092 3.862331 5.403504 0.000000 6.569029 7.743739 6.461833 5.163279 5.932181 3.132236 2.100646 2.154749 5.085868 7.286370 4.470007 6.482970 4.841629 8.218901 5.473947 4.368766 5.676081 4.608196 5.252730 3.137403 1.079161 5.841107 4.848160 7.083013 5.389126 7.461172 6.709092 7.975761 4.751045 5.195857 6.996824 6.588909 8.946425 7.778335 8.849715 4.213737 6.427600 4.676204 4.167243 0.000000 4.820407 4.870754 6.322472 6.025020 2.727281 4.131656 4.325641 2.660071 5.260002 7.246569 5.178048 6.938678 4.072979 7.512294 3.678271 3.795653 2.954184 3.102583 2.579478 3.172681 3.504130 2.167916 1.082814 3.412516 2.140186 3.880121 3.383314 8.205075 6.103838 5.400452 7.868991 6.697850 8.363375 6.707230 7.917082 4.536353 3.247933 3.480475 3.338296 3.895914 0.000000 6.952557 4.888524 8.868991 8.885687 2.551666 8.038614 8.301351 6.948059 8.176685 9.397969 8.693563 9.231027 6.652717 8.960910 5.889786 6.203729 4.505368 4.914352 3.882543 7.223386 7.653517 2.141369 3.396617 1.082895 3.873047 2.158470 3.393812 10.470352 9.709248 8.805380 10.217912 8.572635 9.578394 7.899872 9.278207 7.057661 4.162171 4.906806 7.082974 7.896590 4.299062 0.000000 6.557311 2.873748 8.445495 8.265281 4.583606 5.809996 5.971193 3.803329 7.432333 9.515216 7.013299 9.286444 6.396181 9.812074 5.841559 6.228800 5.078517 5.524631 4.880067 4.586167 4.851949 3.388262 2.146986 3.872682 1.082363 3.402426 2.152274 10.414257 7.872293 7.062276 10.196656 9.121612 10.717422 9.032638 10.102973 6.903672 4.965882 5.743528 4.566411 5.002353 2.456136 4.955388 0.000000 8.277668 2.864979 10.515827 10.559146 4.510604 9.031926 9.278882 7.467928 9.742168 11.270617 9.916469 11.133157 8.307441 10.994399 7.462167 7.955231 6.140639 6.737923 5.705758 7.958214 8.365410 3.393396 3.879793 2.151975 3.399359 1.082354 2.150490 12.308292 10.926723 9.931069 12.130509 10.605651 11.725226 9.984527 11.235195 8.793339 5.634972 6.729317 7.750549 8.502596 4.962396 2.497286 4.293265 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415645 0.0914635 0.0838105 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= 1.30D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.13D-07 NBFU= 708 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= 723 722 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94357629343 -2044.94357629347 -0.000000000036 -2044.94357629351 -0.000000000048 -2044.94357629 3 2.038246267308e+03 -1.045682565981e+04 3.549227495098e+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. PT2567.800S Mon Jul 5 16:46:45 2021 GINC-BELVIS12 PAULAPLA 05-Jul-2021 0 Wavefunction difenoconazole_RR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9435763 RMSD=8.517e-10 Dipole=1.6081023,-1.2129698,-0.3731572 Quadrupole=0.8702898,-3.0206092,2.1503194,-1.085247,0.4832797,2.3347879 PG=C01 [X(C19H17Cl2N3O3)] 0 1.3196814937 -1.5346953862 2.2462547694 0 -6.6259989476 1.4402971642 0.5814473646 0 4.0035133186 -0.9653432097 0.959783672 0 4.1013369011 0.3395834276 -0.8679364956 0 -1.947957757 -1.4123007318 -1.6399255548 0 1.9666000648 2.0646516512 0.7582011775 0 2.0203499151 2.8867630717 -0.3226349955 0 -0.0907525473 2.7821735228 0.4920439349 0 3.267620394 -0.0084844878 0.2194146943 0 4.8569340696 -1.6878151707 0.0482387274 0 3.0900021085 1.2281509962 1.1335010327 0 4.7573222623 -0.8684747593 -1.2587186214 0 1.910164349 -0.5368681104 -0.2744182853 0 4.4091187002 -3.1342361506 -0.0883152495 0 0.9737745701 -1.1690718109 0.5549746244 0 1.5089971997 -0.2359890491 -1.5794526398 0 -0.3051814348 -1.4787834267 0.1085571723 0 0.2349931858 -0.534903856 -2.0480787822 0 -0.6730112518 -1.1384984379 -1.189571743 0 0.6961984717 2.0106598429 1.2195814115 0 0.7687921774 3.296096334 -0.4350431746 0 -3.0005935581 -0.7107878704 -1.0736209523 0 -2.8395950285 0.5239542258 -0.4452496757 0 -4.2639863957 -1.2838142281 -1.2046582962 0 -3.9573200189 1.1824167953 0.0640375638 0 -5.3785696781 -0.6225089123 -0.7003058931 0 -5.2160039398 0.6065517124 -0.0654880727 0 5.8652450758 -1.6366088131 0.4676594183 0 4.0074659836 1.8127085027 1.0945151273 0 2.9221092384 0.8713878221 2.1479485946 0 5.7247802806 -0.5995912766 -1.6816529746 0 4.1653736839 -1.4017429418 -2.0125940189 0 5.0659904926 -3.6712720562 -0.7799188238 0 3.3863140685 -3.181832042 -0.4698241444 0 4.4420425995 -3.6364598346 0.8800702395 0 2.2077015722 0.2891697786 -2.2166171228 0 -1.0238758792 -1.9435363421 0.7700457657 0 -0.0740403842 -0.272277791 -3.0516794924 0 0.4062300421 1.4032024335 2.0630016535 0 0.464775708 3.9895030798 -1.2040362222 0 -1.8660355521 0.9876629767 -0.3470518798 0 -4.3602928373 -2.2417470637 -1.7003916214 0 -3.839226685 2.1413385836 0.5519224639 0 -6.3645226866 -1.0589768937 -0.7945479665 Gaussian 16 5-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_RR/gas/CONF4/o #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_RR CONF4 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 2824.4661593291 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 -0.0578382204 0.000000 8.646155 0.000000 3.030202 10.904897 0.000000 4.576977 10.880626 2.247880 0.000000 5.078862 5.912350 6.509859 6.345000 0.000000 3.948178 8.617066 3.656572 3.190186 5.758817 0.000000 5.161340 8.813000 4.518435 3.334064 5.997055 1.359030 0.000000 4.868464 6.672186 5.570070 5.038790 5.058470 2.195080 2.265258 0.000000 3.198729 10.005685 1.416073 1.413707 5.712276 2.506160 3.198743 4.375016 0.000000 4.167358 11.913318 1.442639 2.349606 7.016577 4.789476 5.395417 6.682617 2.318485 0.000000 3.464906 9.733984 2.382456 2.412074 6.328106 1.450040 2.452648 3.597729 1.548021 3.578086 0.000000 4.954398 11.759959 2.345072 1.429137 6.738089 4.523199 4.740156 6.316346 2.267967 1.545762 3.591450 0.000000 2.774549 8.803850 2.467581 2.433448 4.185224 2.799534 3.425743 3.950591 1.538099 3.179975 2.547459 3.030696 0.000000 4.189674 11.964479 2.442770 3.573508 6.766460 5.806111 6.481786 7.455841 3.341862 1.520302 4.718403 2.573862 3.609117 0.000000 1.764585 8.035301 3.063445 3.752647 3.662413 3.388801 4.279640 4.092617 2.592545 3.950292 3.249583 4.206551 1.401571 4.009649 0.000000 4.044566 8.582400 3.633495 2.749139 3.652109 3.311642 3.404799 3.994947 2.525953 3.995730 3.464592 3.324834 1.398062 4.362801 2.390165 0.000000 2.685713 6.978352 4.421884 4.865943 2.400068 4.258986 4.965080 4.283549 3.865098 5.166698 4.461533 5.279286 2.437546 5.000391 1.389582 2.772212 0.000000 4.540642 7.608485 4.840894 4.135949 2.387821 4.198971 4.227583 4.190625 3.823019 5.204430 4.624055 4.602806 2.439687 5.293442 2.779182 1.389981 2.415321 0.000000 3.991579 6.724936 5.149718 5.008251 1.379592 4.584925 4.920214 4.305639 4.334830 5.693349 5.015772 5.437483 2.805755 5.569899 2.399225 2.393260 1.391485 1.387744 0.000000 3.743305 7.372049 4.456728 4.329572 5.185075 1.352667 2.213451 1.320544 3.418989 5.688803 2.519926 5.560945 3.193062 6.478142 3.260283 3.680036 3.796492 4.167758 4.194753 0.000000 5.552422 7.691565 5.528909 4.475960 5.567897 2.091658 1.321585 1.364707 4.194367 6.464197 3.482060 5.824986 4.002518 7.397390 4.578196 3.785922 4.924266 4.190870 4.723742 2.096521 0.000000 5.510461 4.528795 7.297743 7.182131 1.385952 5.977596 6.222236 4.808249 6.438608 7.997118 6.762117 7.761726 4.978405 7.857975 4.319485 4.562643 3.041810 3.383715 2.369392 5.131406 5.538156 0.000000 5.364869 4.028728 7.142847 6.956234 2.443635 5.188598 5.405272 3.678887 6.166308 8.023217 6.176445 7.766192 4.869778 8.127337 4.290521 4.557871 3.277333 3.625374 2.830521 4.181362 4.550311 1.394761 0.000000 6.568797 4.023687 8.552063 8.528038 2.360075 7.340657 7.593719 6.068520 7.770428 9.215430 8.115301 9.031026 6.288355 8.938290 5.526628 5.879264 4.175486 4.638215 3.593946 6.429147 6.848120 1.393446 2.423555 0.000000 6.323885 2.730579 8.293980 8.156034 3.697781 6.029347 6.227909 4.206276 7.324080 9.269820 7.128155 9.049908 6.123550 9.415625 5.485090 5.881629 4.519080 4.998571 4.212466 4.865851 5.201236 2.407035 1.393648 2.790328 0.000000 7.374339 2.730227 9.533987 9.530076 3.643591 7.956104 8.197660 6.401138 8.716623 10.317981 8.860276 10.154242 7.301668 10.123347 6.498210 6.954198 5.208333 5.773756 4.758982 6.893646 7.294922 2.408719 2.797467 1.390680 2.421142 0.000000 7.255638 1.761177 9.408588 9.355642 4.151475 7.375250 7.591463 5.595746 8.510659 10.331560 8.415087 10.152179 7.220342 10.326519 6.469248 6.944610 5.338079 5.911595 4.994752 6.211043 6.571758 2.767627 2.407979 2.403649 1.390210 1.392843 0.000000 4.882206 12.865126 2.039321 2.966568 8.095577 5.383603 5.989046 7.416208 3.075722 1.093264 4.043781 2.190412 4.171663 2.161550 4.914540 5.012913 6.182882 6.264378 6.763381 6.370793 7.149845 9.046313 9.015302 10.272412 10.227052 11.349710 11.318573 0.000000 4.444750 10.652347 2.781320 2.455631 7.303761 2.083679 2.666559 4.254201 2.151724 3.750994 1.088562 3.645372 3.434118 5.102222 4.287820 4.193997 5.514069 5.442309 5.986112 3.319536 3.876725 7.757690 7.135405 9.126422 8.055865 9.861508 9.374050 3.967629 0.000000 2.892521 9.692469 2.440236 3.281609 6.578813 2.065980 3.313411 3.933250 2.147742 3.834299 1.088380 4.242701 2.979107 4.822561 3.239915 4.137232 4.483060 5.177344 5.301281 2.667299 4.145821 6.925330 6.327924 8.217350 7.194857 8.901997 8.437910 4.216096 1.781518 0.000000 5.975598 12.721027 3.173913 2.044444 7.715773 5.212964 5.265397 7.069775 3.162452 2.220341 4.267059 1.089563 4.066391 3.270186 5.281938 4.232668 6.351242 5.502383 6.439278 6.365313 6.425904 8.747240 8.725799 10.023530 9.998303 11.146656 11.125086 2.390540 4.058998 4.968359 0.000000 5.123810 11.456874 3.008600 2.084840 6.124689 4.952555 5.084129 6.472479 2.780107 2.192516 4.239184 1.096862 2.975774 2.600729 4.102786 2.933075 4.948846 4.024992 4.914940 5.841800 6.007922 7.260177 7.431989 8.468812 8.773166 9.665204 9.789521 3.016021 4.473451 4.901321 1.784578 0.000000 5.268540 12.832929 3.387842 4.126168 7.418762 6.698720 7.245196 8.358041 4.201049 2.159549 5.618723 2.860105 4.476523 1.094625 4.978873 5.009254 5.869062 5.897760 6.286406 7.441602 8.193233 8.597704 8.956015 9.639960 10.280598 10.880723 11.159283 2.516965 5.891351 5.814155 3.268387 2.735208 0.000000 3.789606 11.077710 2.708789 3.615262 5.740630 5.572183 6.222168 6.970261 3.249504 2.159444 4.701745 2.802435 3.035298 1.092677 3.304809 3.665186 4.106341 4.407714 4.601236 6.087100 6.986858 6.874825 7.245371 7.916410 8.559243 9.133808 9.408252 3.067848 5.270524 4.847351 3.688485 2.481086 1.776801 0.000000 4.004124 12.180484 2.708048 4.356665 7.220067 6.216538 7.061412 7.867379 3.870134 2.159003 5.055361 3.512202 4.165420 1.091368 4.268791 5.120079 5.271332 5.991074 6.056980 6.785026 7.955038 8.232211 8.490451 9.256132 9.717858 10.393552 10.591274 2.488974 5.470674 4.923251 4.174975 3.665789 1.773721 1.772982 0.000000 4.902274 9.337480 3.858531 2.325368 4.527370 3.472752 3.220211 4.339908 2.673252 4.007053 3.589350 2.959438 2.131432 4.592996 3.366120 1.081646 3.853138 2.144547 3.375139 4.129846 3.779692 5.425191 5.354257 6.736548 6.633760 7.789857 7.735599 4.928650 4.064962 4.460806 3.666869 2.594859 5.091072 4.060575 5.476524 0.000000 2.799751 6.547494 5.125183 5.844949 2.635166 5.000866 5.813179 4.824970 4.739679 5.930457 5.207273 6.220442 3.417340 5.627786 2.153290 3.853739 1.081704 3.392760 2.147392 4.335482 5.667420 2.970890 3.295799 3.851364 4.344551 4.782301 4.977450 6.902581 6.287214 5.039168 7.304887 5.913116 6.517203 4.745569 5.723143 4.934392 0.000000 5.621767 7.685095 5.761824 4.751514 2.608499 4.913313 4.670513 4.678454 4.683625 5.993976 5.456939 5.187699 3.423486 6.088600 3.861361 2.162123 3.390601 1.082446 2.139287 4.903952 4.504492 3.559455 3.882751 4.689386 5.186877 5.812887 6.010779 7.037205 6.180355 6.109093 5.967447 4.508661 6.567646 5.206298 6.868143 2.493772 4.277952 0.000000 3.082080 7.186698 4.446071 4.834821 5.213533 2.138872 3.240000 2.148595 3.685000 5.781213 2.845566 5.926748 3.389576 6.421809 3.035267 4.143732 3.554125 4.548248 4.266643 1.079094 3.155111 5.090560 4.195209 6.301475 4.804703 6.723339 6.064209 6.448753 3.751608 2.572876 6.805924 6.213643 7.452909 6.026496 6.563940 4.775092 3.862331 5.403504 0.000000 6.569029 7.743739 6.461833 5.163279 5.932181 3.132236 2.100646 2.154749 5.085868 7.286370 4.470007 6.482970 4.841629 8.218901 5.473947 4.368766 5.676081 4.608196 5.252730 3.137403 1.079161 5.841107 4.848160 7.083013 5.389126 7.461172 6.709092 7.975761 4.751045 5.195857 6.996824 6.588909 8.946425 7.778335 8.849715 4.213737 6.427600 4.676204 4.167243 0.000000 4.820407 4.870754 6.322472 6.025020 2.727281 4.131656 4.325641 2.660071 5.260002 7.246569 5.178048 6.938678 4.072979 7.512294 3.678271 3.795653 2.954184 3.102583 2.579478 3.172681 3.504130 2.167916 1.082814 3.412516 2.140186 3.880121 3.383314 8.205075 6.103838 5.400452 7.868991 6.697850 8.363375 6.707230 7.917082 4.536353 3.247933 3.480475 3.338296 3.895914 0.000000 6.952557 4.888524 8.868991 8.885687 2.551666 8.038614 8.301351 6.948059 8.176685 9.397969 8.693563 9.231027 6.652717 8.960910 5.889786 6.203729 4.505368 4.914352 3.882543 7.223386 7.653517 2.141369 3.396617 1.082895 3.873047 2.158470 3.393812 10.470352 9.709248 8.805380 10.217912 8.572635 9.578394 7.899872 9.278207 7.057661 4.162171 4.906806 7.082974 7.896590 4.299062 0.000000 6.557311 2.873748 8.445495 8.265281 4.583606 5.809996 5.971193 3.803329 7.432333 9.515216 7.013299 9.286444 6.396181 9.812074 5.841559 6.228800 5.078517 5.524631 4.880067 4.586167 4.851949 3.388262 2.146986 3.872682 1.082363 3.402426 2.152274 10.414257 7.872293 7.062276 10.196656 9.121612 10.717422 9.032638 10.102973 6.903672 4.965882 5.743528 4.566411 5.002353 2.456136 4.955388 0.000000 8.277668 2.864979 10.515827 10.559146 4.510604 9.031926 9.278882 7.467928 9.742168 11.270617 9.916469 11.133157 8.307441 10.994399 7.462167 7.955231 6.140639 6.737923 5.705758 7.958214 8.365410 3.393396 3.879793 2.151975 3.399359 1.082354 2.150490 12.308292 10.926723 9.931069 12.130509 10.605651 11.725226 9.984527 11.235195 8.793339 5.634972 6.729317 7.750549 8.502596 4.962396 2.497286 4.293265 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415645 0.0914635 0.0838105 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= 1.30D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.13D-07 NBFU= 708 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= 723 722 723 723 723 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94357629343 -2044.94357629380 -0.000000000366 -2044.94357629321 0.000000000580 -2044.94357629 3 2.038246267308e+03 -1.045682565981e+04 3.549227495098e+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 4.4519 278.50 0.0194 0.000 105 106 0.67727 105 107 -0.13219 -2044.77997192 2 Singlet-A 4.5465 272.70 0.0741 0.000 105 106 0.12375 105 107 0.68610 3 Singlet-A 4.9359 251.19 0.0166 0.000 103 109 -0.19977 104 106 0.11749 104 107 -0.11786 105 108 0.62043 4 Singlet-A 5.0542 245.31 0.0182 0.000 101 107 -0.13271 102 106 -0.18228 102 107 -0.14297 103 106 0.19485 103 107 0.18911 104 106 0.41301 104 107 -0.33006 105 106 -0.11288 105 108 -0.19074 5 Singlet-A 5.3916 229.96 0.0986 0.000 103 106 -0.25734 103 107 0.17832 104 106 0.25416 104 107 0.27191 105 109 0.47896 6 Singlet-A 5.4632 226.94 0.0136 0.000 101 106 -0.11744 102 106 0.22317 104 106 0.27838 104 107 0.22431 105 109 -0.27974 105 110 0.43966 7 Singlet-A 5.4837 226.10 0.0437 0.000 101 106 0.10599 102 106 -0.26383 104 106 -0.20827 104 107 -0.16122 105 109 0.20119 105 110 0.52347 8 Singlet-A 5.5867 221.93 0.0300 0.000 101 106 -0.30956 101 107 0.42891 102 106 0.16351 102 107 -0.18391 103 106 -0.26848 104 107 -0.24731 9 Singlet-A 5.6169 220.74 0.1333 0.000 101 106 -0.30638 102 106 0.14432 103 106 0.39669 103 107 -0.29936 103 108 0.13140 105 109 0.26393 10 Singlet-A 5.6580 219.13 0.0310 0.000 101 106 0.12798 101 107 0.25566 102 106 0.24578 103 106 0.23897 103 107 0.35645 105 112 -0.23283 105 113 0.25330 105 115 0.13703 PT78551.700S Mon Jul 5 18:08:44 2021 GINC-BELVIS12 PAULAPLA 05-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9435763 RMSD=8.453e-10 PG=C01 [X(C19H17Cl2N3O3)] 0 1.3196814937 -1.5346953862 2.2462547694 0 -6.6259989476 1.4402971642 0.5814473646 0 4.0035133186 -0.9653432097 0.959783672 0 4.1013369011 0.3395834276 -0.8679364956 0 -1.947957757 -1.4123007318 -1.6399255548 0 1.9666000648 2.0646516512 0.7582011775 0 2.0203499151 2.8867630717 -0.3226349955 0 -0.0907525473 2.7821735228 0.4920439349 0 3.267620394 -0.0084844878 0.2194146943 0 4.8569340696 -1.6878151707 0.0482387274 0 3.0900021085 1.2281509962 1.1335010327 0 4.7573222623 -0.8684747593 -1.2587186214 0 1.910164349 -0.5368681104 -0.2744182853 0 4.4091187002 -3.1342361506 -0.0883152495 0 0.9737745701 -1.1690718109 0.5549746244 0 1.5089971997 -0.2359890491 -1.5794526398 0 -0.3051814348 -1.4787834267 0.1085571723 0 0.2349931858 -0.534903856 -2.0480787822 0 -0.6730112518 -1.1384984379 -1.189571743 0 0.6961984717 2.0106598429 1.2195814115 0 0.7687921774 3.296096334 -0.4350431746 0 -3.0005935581 -0.7107878704 -1.0736209523 0 -2.8395950285 0.5239542258 -0.4452496757 0 -4.2639863957 -1.2838142281 -1.2046582962 0 -3.9573200189 1.1824167953 0.0640375638 0 -5.3785696781 -0.6225089123 -0.7003058931 0 -5.2160039398 0.6065517124 -0.0654880727 0 5.8652450758 -1.6366088131 0.4676594183 0 4.0074659836 1.8127085027 1.0945151273 0 2.9221092384 0.8713878221 2.1479485946 0 5.7247802806 -0.5995912766 -1.6816529746 0 4.1653736839 -1.4017429418 -2.0125940189 0 5.0659904926 -3.6712720562 -0.7799188238 0 3.3863140685 -3.181832042 -0.4698241444 0 4.4420425995 -3.6364598346 0.8800702395 0 2.2077015722 0.2891697786 -2.2166171228 0 -1.0238758792 -1.9435363421 0.7700457657 0 -0.0740403842 -0.272277791 -3.0516794924 0 0.4062300421 1.4032024335 2.0630016535 0 0.464775708 3.9895030798 -1.2040362222 0 -1.8660355521 0.9876629767 -0.3470518798 0 -4.3602928373 -2.2417470637 -1.7003916214 0 -3.839226685 2.1413385836 0.5519224639 0 -6.3645226866 -1.0589768937 -0.7945479665 Gaussian 16 5-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_RR/gas/CONF4/o #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_RR CONF4 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 2824.4661593291 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 -0.0578382204 0.000000 8.646155 0.000000 3.030202 10.904897 0.000000 4.576977 10.880626 2.247880 0.000000 5.078862 5.912350 6.509859 6.345000 0.000000 3.948178 8.617066 3.656572 3.190186 5.758817 0.000000 5.161340 8.813000 4.518435 3.334064 5.997055 1.359030 0.000000 4.868464 6.672186 5.570070 5.038790 5.058470 2.195080 2.265258 0.000000 3.198729 10.005685 1.416073 1.413707 5.712276 2.506160 3.198743 4.375016 0.000000 4.167358 11.913318 1.442639 2.349606 7.016577 4.789476 5.395417 6.682617 2.318485 0.000000 3.464906 9.733984 2.382456 2.412074 6.328106 1.450040 2.452648 3.597729 1.548021 3.578086 0.000000 4.954398 11.759959 2.345072 1.429137 6.738089 4.523199 4.740156 6.316346 2.267967 1.545762 3.591450 0.000000 2.774549 8.803850 2.467581 2.433448 4.185224 2.799534 3.425743 3.950591 1.538099 3.179975 2.547459 3.030696 0.000000 4.189674 11.964479 2.442770 3.573508 6.766460 5.806111 6.481786 7.455841 3.341862 1.520302 4.718403 2.573862 3.609117 0.000000 1.764585 8.035301 3.063445 3.752647 3.662413 3.388801 4.279640 4.092617 2.592545 3.950292 3.249583 4.206551 1.401571 4.009649 0.000000 4.044566 8.582400 3.633495 2.749139 3.652109 3.311642 3.404799 3.994947 2.525953 3.995730 3.464592 3.324834 1.398062 4.362801 2.390165 0.000000 2.685713 6.978352 4.421884 4.865943 2.400068 4.258986 4.965080 4.283549 3.865098 5.166698 4.461533 5.279286 2.437546 5.000391 1.389582 2.772212 0.000000 4.540642 7.608485 4.840894 4.135949 2.387821 4.198971 4.227583 4.190625 3.823019 5.204430 4.624055 4.602806 2.439687 5.293442 2.779182 1.389981 2.415321 0.000000 3.991579 6.724936 5.149718 5.008251 1.379592 4.584925 4.920214 4.305639 4.334830 5.693349 5.015772 5.437483 2.805755 5.569899 2.399225 2.393260 1.391485 1.387744 0.000000 3.743305 7.372049 4.456728 4.329572 5.185075 1.352667 2.213451 1.320544 3.418989 5.688803 2.519926 5.560945 3.193062 6.478142 3.260283 3.680036 3.796492 4.167758 4.194753 0.000000 5.552422 7.691565 5.528909 4.475960 5.567897 2.091658 1.321585 1.364707 4.194367 6.464197 3.482060 5.824986 4.002518 7.397390 4.578196 3.785922 4.924266 4.190870 4.723742 2.096521 0.000000 5.510461 4.528795 7.297743 7.182131 1.385952 5.977596 6.222236 4.808249 6.438608 7.997118 6.762117 7.761726 4.978405 7.857975 4.319485 4.562643 3.041810 3.383715 2.369392 5.131406 5.538156 0.000000 5.364869 4.028728 7.142847 6.956234 2.443635 5.188598 5.405272 3.678887 6.166308 8.023217 6.176445 7.766192 4.869778 8.127337 4.290521 4.557871 3.277333 3.625374 2.830521 4.181362 4.550311 1.394761 0.000000 6.568797 4.023687 8.552063 8.528038 2.360075 7.340657 7.593719 6.068520 7.770428 9.215430 8.115301 9.031026 6.288355 8.938290 5.526628 5.879264 4.175486 4.638215 3.593946 6.429147 6.848120 1.393446 2.423555 0.000000 6.323885 2.730579 8.293980 8.156034 3.697781 6.029347 6.227909 4.206276 7.324080 9.269820 7.128155 9.049908 6.123550 9.415625 5.485090 5.881629 4.519080 4.998571 4.212466 4.865851 5.201236 2.407035 1.393648 2.790328 0.000000 7.374339 2.730227 9.533987 9.530076 3.643591 7.956104 8.197660 6.401138 8.716623 10.317981 8.860276 10.154242 7.301668 10.123347 6.498210 6.954198 5.208333 5.773756 4.758982 6.893646 7.294922 2.408719 2.797467 1.390680 2.421142 0.000000 7.255638 1.761177 9.408588 9.355642 4.151475 7.375250 7.591463 5.595746 8.510659 10.331560 8.415087 10.152179 7.220342 10.326519 6.469248 6.944610 5.338079 5.911595 4.994752 6.211043 6.571758 2.767627 2.407979 2.403649 1.390210 1.392843 0.000000 4.882206 12.865126 2.039321 2.966568 8.095577 5.383603 5.989046 7.416208 3.075722 1.093264 4.043781 2.190412 4.171663 2.161550 4.914540 5.012913 6.182882 6.264378 6.763381 6.370793 7.149845 9.046313 9.015302 10.272412 10.227052 11.349710 11.318573 0.000000 4.444750 10.652347 2.781320 2.455631 7.303761 2.083679 2.666559 4.254201 2.151724 3.750994 1.088562 3.645372 3.434118 5.102222 4.287820 4.193997 5.514069 5.442309 5.986112 3.319536 3.876725 7.757690 7.135405 9.126422 8.055865 9.861508 9.374050 3.967629 0.000000 2.892521 9.692469 2.440236 3.281609 6.578813 2.065980 3.313411 3.933250 2.147742 3.834299 1.088380 4.242701 2.979107 4.822561 3.239915 4.137232 4.483060 5.177344 5.301281 2.667299 4.145821 6.925330 6.327924 8.217350 7.194857 8.901997 8.437910 4.216096 1.781518 0.000000 5.975598 12.721027 3.173913 2.044444 7.715773 5.212964 5.265397 7.069775 3.162452 2.220341 4.267059 1.089563 4.066391 3.270186 5.281938 4.232668 6.351242 5.502383 6.439278 6.365313 6.425904 8.747240 8.725799 10.023530 9.998303 11.146656 11.125086 2.390540 4.058998 4.968359 0.000000 5.123810 11.456874 3.008600 2.084840 6.124689 4.952555 5.084129 6.472479 2.780107 2.192516 4.239184 1.096862 2.975774 2.600729 4.102786 2.933075 4.948846 4.024992 4.914940 5.841800 6.007922 7.260177 7.431989 8.468812 8.773166 9.665204 9.789521 3.016021 4.473451 4.901321 1.784578 0.000000 5.268540 12.832929 3.387842 4.126168 7.418762 6.698720 7.245196 8.358041 4.201049 2.159549 5.618723 2.860105 4.476523 1.094625 4.978873 5.009254 5.869062 5.897760 6.286406 7.441602 8.193233 8.597704 8.956015 9.639960 10.280598 10.880723 11.159283 2.516965 5.891351 5.814155 3.268387 2.735208 0.000000 3.789606 11.077710 2.708789 3.615262 5.740630 5.572183 6.222168 6.970261 3.249504 2.159444 4.701745 2.802435 3.035298 1.092677 3.304809 3.665186 4.106341 4.407714 4.601236 6.087100 6.986858 6.874825 7.245371 7.916410 8.559243 9.133808 9.408252 3.067848 5.270524 4.847351 3.688485 2.481086 1.776801 0.000000 4.004124 12.180484 2.708048 4.356665 7.220067 6.216538 7.061412 7.867379 3.870134 2.159003 5.055361 3.512202 4.165420 1.091368 4.268791 5.120079 5.271332 5.991074 6.056980 6.785026 7.955038 8.232211 8.490451 9.256132 9.717858 10.393552 10.591274 2.488974 5.470674 4.923251 4.174975 3.665789 1.773721 1.772982 0.000000 4.902274 9.337480 3.858531 2.325368 4.527370 3.472752 3.220211 4.339908 2.673252 4.007053 3.589350 2.959438 2.131432 4.592996 3.366120 1.081646 3.853138 2.144547 3.375139 4.129846 3.779692 5.425191 5.354257 6.736548 6.633760 7.789857 7.735599 4.928650 4.064962 4.460806 3.666869 2.594859 5.091072 4.060575 5.476524 0.000000 2.799751 6.547494 5.125183 5.844949 2.635166 5.000866 5.813179 4.824970 4.739679 5.930457 5.207273 6.220442 3.417340 5.627786 2.153290 3.853739 1.081704 3.392760 2.147392 4.335482 5.667420 2.970890 3.295799 3.851364 4.344551 4.782301 4.977450 6.902581 6.287214 5.039168 7.304887 5.913116 6.517203 4.745569 5.723143 4.934392 0.000000 5.621767 7.685095 5.761824 4.751514 2.608499 4.913313 4.670513 4.678454 4.683625 5.993976 5.456939 5.187699 3.423486 6.088600 3.861361 2.162123 3.390601 1.082446 2.139287 4.903952 4.504492 3.559455 3.882751 4.689386 5.186877 5.812887 6.010779 7.037205 6.180355 6.109093 5.967447 4.508661 6.567646 5.206298 6.868143 2.493772 4.277952 0.000000 3.082080 7.186698 4.446071 4.834821 5.213533 2.138872 3.240000 2.148595 3.685000 5.781213 2.845566 5.926748 3.389576 6.421809 3.035267 4.143732 3.554125 4.548248 4.266643 1.079094 3.155111 5.090560 4.195209 6.301475 4.804703 6.723339 6.064209 6.448753 3.751608 2.572876 6.805924 6.213643 7.452909 6.026496 6.563940 4.775092 3.862331 5.403504 0.000000 6.569029 7.743739 6.461833 5.163279 5.932181 3.132236 2.100646 2.154749 5.085868 7.286370 4.470007 6.482970 4.841629 8.218901 5.473947 4.368766 5.676081 4.608196 5.252730 3.137403 1.079161 5.841107 4.848160 7.083013 5.389126 7.461172 6.709092 7.975761 4.751045 5.195857 6.996824 6.588909 8.946425 7.778335 8.849715 4.213737 6.427600 4.676204 4.167243 0.000000 4.820407 4.870754 6.322472 6.025020 2.727281 4.131656 4.325641 2.660071 5.260002 7.246569 5.178048 6.938678 4.072979 7.512294 3.678271 3.795653 2.954184 3.102583 2.579478 3.172681 3.504130 2.167916 1.082814 3.412516 2.140186 3.880121 3.383314 8.205075 6.103838 5.400452 7.868991 6.697850 8.363375 6.707230 7.917082 4.536353 3.247933 3.480475 3.338296 3.895914 0.000000 6.952557 4.888524 8.868991 8.885687 2.551666 8.038614 8.301351 6.948059 8.176685 9.397969 8.693563 9.231027 6.652717 8.960910 5.889786 6.203729 4.505368 4.914352 3.882543 7.223386 7.653517 2.141369 3.396617 1.082895 3.873047 2.158470 3.393812 10.470352 9.709248 8.805380 10.217912 8.572635 9.578394 7.899872 9.278207 7.057661 4.162171 4.906806 7.082974 7.896590 4.299062 0.000000 6.557311 2.873748 8.445495 8.265281 4.583606 5.809996 5.971193 3.803329 7.432333 9.515216 7.013299 9.286444 6.396181 9.812074 5.841559 6.228800 5.078517 5.524631 4.880067 4.586167 4.851949 3.388262 2.146986 3.872682 1.082363 3.402426 2.152274 10.414257 7.872293 7.062276 10.196656 9.121612 10.717422 9.032638 10.102973 6.903672 4.965882 5.743528 4.566411 5.002353 2.456136 4.955388 0.000000 8.277668 2.864979 10.515827 10.559146 4.510604 9.031926 9.278882 7.467928 9.742168 11.270617 9.916469 11.133157 8.307441 10.994399 7.462167 7.955231 6.140639 6.737923 5.705758 7.958214 8.365410 3.393396 3.879793 2.151975 3.399359 1.082354 2.150490 12.308292 10.926723 9.931069 12.130509 10.605651 11.725226 9.984527 11.235195 8.793339 5.634972 6.729317 7.750549 8.502596 4.962396 2.497286 4.293265 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415645 0.0914635 0.0838105 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= 1.04D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.75D-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= 1355 1347 1349 1355 1355 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94827395701 -2045.03355436352 -0.085280406505 -2045.03322399407 0.000330369444 -2045.03416252708 -0.000938533002 -2045.03420993897 -0.000047411892 -2045.03422455156 -0.000014612594 -2045.03422602641 -0.000001474842 -2045.03422613496 -0.000000108555 -2045.03422615858 -0.000000023618 -2045.03422615981 -0.000000001228 -2045.03422616035 -0.000000000539 -2045.03422616033 0.000000000017 -2045.03422616 12 2.037838086573e+03 -1.045700095400e+04 3.549720320154e+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. PT63742.600S Mon Jul 5 19:15:37 2021 GINC-BELVIS12 PAULAPLA 05-Jul-2021 0 Single Point difenoconazole_RR CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0342262 RMSD=6.422e-09 Dipole=1.5981532,-1.1931343,-0.3694262 Quadrupole=0.4418742,-2.7549224,2.3130482,-0.8624534,0.7489933,2.2717185 PG=C01 [X(C19H17Cl2N3O3)] 0 1.3196814937 -1.5346953862 2.2462547694 0 -6.6259989476 1.4402971642 0.5814473646 0 4.0035133186 -0.9653432097 0.959783672 0 4.1013369011 0.3395834276 -0.8679364956 0 -1.947957757 -1.4123007318 -1.6399255548 0 1.9666000648 2.0646516512 0.7582011775 0 2.0203499151 2.8867630717 -0.3226349955 0 -0.0907525473 2.7821735228 0.4920439349 0 3.267620394 -0.0084844878 0.2194146943 0 4.8569340696 -1.6878151707 0.0482387274 0 3.0900021085 1.2281509962 1.1335010327 0 4.7573222623 -0.8684747593 -1.2587186214 0 1.910164349 -0.5368681104 -0.2744182853 0 4.4091187002 -3.1342361506 -0.0883152495 0 0.9737745701 -1.1690718109 0.5549746244 0 1.5089971997 -0.2359890491 -1.5794526398 0 -0.3051814348 -1.4787834267 0.1085571723 0 0.2349931858 -0.534903856 -2.0480787822 0 -0.6730112518 -1.1384984379 -1.189571743 0 0.6961984717 2.0106598429 1.2195814115 0 0.7687921774 3.296096334 -0.4350431746 0 -3.0005935581 -0.7107878704 -1.0736209523 0 -2.8395950285 0.5239542258 -0.4452496757 0 -4.2639863957 -1.2838142281 -1.2046582962 0 -3.9573200189 1.1824167953 0.0640375638 0 -5.3785696781 -0.6225089123 -0.7003058931 0 -5.2160039398 0.6065517124 -0.0654880727 0 5.8652450758 -1.6366088131 0.4676594183 0 4.0074659836 1.8127085027 1.0945151273 0 2.9221092384 0.8713878221 2.1479485946 0 5.7247802806 -0.5995912766 -1.6816529746 0 4.1653736839 -1.4017429418 -2.0125940189 0 5.0659904926 -3.6712720562 -0.7799188238 0 3.3863140685 -3.181832042 -0.4698241444 0 4.4420425995 -3.6364598346 0.8800702395 0 2.2077015722 0.2891697786 -2.2166171228 0 -1.0238758792 -1.9435363421 0.7700457657 0 -0.0740403842 -0.272277791 -3.0516794924 0 0.4062300421 1.4032024335 2.0630016535 0 0.464775708 3.9895030798 -1.2040362222 0 -1.8660355521 0.9876629767 -0.3470518798 0 -4.3602928373 -2.2417470637 -1.7003916214 0 -3.839226685 2.1413385836 0.5519224639 0 -6.3645226866 -1.0589768937 -0.7945479665