Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization difenoconazole_RS CONF48 gas EM64L-G16RevC.01 18-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557049/Gau-12094.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557049/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF48/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF48 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 1.7327 1.7288 1.3906 1.4181 1.3947 1.4109 1.3595 1.3671 1.336 1.4372 1.3411 1.3097 1.3084 1.3515 1.5403 1.5276 1.5407 1.5103 1.0979 1.0892 1.0892 1.0931 1.0937 1.3915 1.3938 1.0903 1.0903 1.0893 1.3872 1.3804 1.0808 1.3835 1.0814 1.3875 1.0819 1.0796 1.0786 1.3895 1.3876 1.3859 1.0833 1.3844 1.0819 1.3849 1.0811 1.3858 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.6227 107.6084 118.9879 121.5944 109.6112 127.7553 102.7245 102.5133 105.4508 109.5534 110.8764 107.693 113.2281 109.8797 102.6961 109.7655 109.7651 114.8183 109.9033 109.6498 112.264 108.1128 109.4136 108.8037 109.6128 108.5523 104.5755 108.5828 111.1557 112.4425 111.6811 108.3581 123.7755 118.6779 117.0488 110.1277 111.0474 111.2104 108.2484 107.6803 108.4107 121.8664 116.2599 121.7357 122.3068 118.8443 118.8156 119.5486 120.5243 119.9107 119.1507 120.1756 120.654 117.7963 122.0141 120.1853 110.2644 123.145 126.59 114.8763 121.8541 123.2677 122.9405 116.6652 120.3539 119.4466 121.99 118.5633 119.9946 119.7083 120.2963 120.1279 119.384 120.4867 119.6757 120.0368 120.2862 119.8542 119.7475 120.3983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -37.6041 -153.2481 85.3077 27.5923 150.1504 -89.2647 31.7723 148.6859 -89.624 -13.882 -134.1183 106.7776 -128.4917 52.2672 29.8074 -152.5016 -170.1504 -0.9599 75.713 -164.2629 -46.2147 -91.3753 28.6488 146.697 1.0524 -179.1977 169.3956 -10.8545 0.5924 -178.9174 -0.6332 179.6276 0.0123 179.5143 -83.8529 156.5253 37.9612 161.9389 42.3172 -76.2469 38.1898 -81.432 160.004 -164.8644 23.4802 -46.5724 141.7723 73.8833 -97.772 -8.2616 109.3615 -128.5711 -127.3465 -9.7234 112.3439 108.4968 -133.8801 -11.8127 -179.2873 -59.3944 61.425 -64.2327 55.6602 176.4796 60.058 179.9509 -59.2297 4.7379 -170.8306 176.5186 0.9501 171.4664 -6.4081 -0.7491 -178.6235 -175.677 2.8475 0.1267 178.6512 -0.5276 -178.9233 177.3474 -1.0483 179.2949 -1.4495 0.7612 -179.9832 -179.1348 1.6418 -0.747 -179.9704 177.9809 -2.0761 0.3722 -179.6848 -177.6945 1.9906 0.0599 179.745 -0.367 -179.9472 179.688 0.1079 -0.4962 179.9143 179.8206 0.2311 179.9907 -0.0692 -0.4338 179.5063 -179.5573 0.5026 0.0312 -179.909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2824.0626396601 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= 1.03D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.71D-07 NBFU= 708 Berny optimization. local minimum Step number 35 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00101 0.00319 0.00504 0.00848 0.01157 0.01302 0.01669 0.01730 0.02170 0.02236 0.02244 0.02257 0.02261 0.02270 0.02273 0.02276 0.02278 0.02280 0.02284 0.02284 0.02288 0.02298 0.02337 0.02560 0.02609 0.02857 0.03541 0.03882 0.03985 0.04330 0.04884 0.05066 0.05247 0.05488 0.05675 0.05796 0.05831 0.06561 0.07010 0.08136 0.09097 0.09536 0.10426 0.11096 0.11738 0.13195 0.14421 0.15147 0.15417 0.15740 0.15847 0.15955 0.15981 0.15994 0.16000 0.16003 0.16007 0.16021 0.16062 0.16126 0.19415 0.21162 0.21830 0.21992 0.22439 0.23008 0.23336 0.23570 0.24122 0.24143 0.24906 0.24951 0.24999 0.25217 0.26523 0.27645 0.29147 0.30530 0.31275 0.32235 0.32371 0.33167 0.33908 0.34109 0.34417 0.34754 0.34809 0.34879 0.34908 0.34921 0.35670 0.35766 0.35778 0.35819 0.35857 0.35862 0.35891 0.36073 0.36257 0.36811 0.38028 0.39517 0.39935 0.41782 0.43272 0.43454 0.43579 0.43841 0.45512 0.46656 0.47311 0.47525 0.47564 0.47931 0.48128 0.48194 0.48828 0.49158 0.51015 0.52026 0.53877 0.54189 0.58540 0.60630 0.67000 -2.71387151e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33307 3.32803 2.66203 2.71764 2.69194 2.70917 2.60448 2.61868 2.56847 2.74149 2.55663 2.49730 2.49535 2.57882 2.92517 2.90391 2.90052 2.85999 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06626 2.06441 2.06277 2.63206 2.62023 2.04414 2.62356 2.04360 2.63066 2.04573 2.03921 2.03939 2.63609 2.63263 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85166 1.89374 2.06682 2.12205 1.90937 2.23396 1.79019 1.79134 1.84619 1.90084 1.94078 1.87144 1.96856 1.93219 1.77525 1.90942 1.89958 2.02172 1.91825 1.93099 1.97261 1.88872 1.91069 1.88322 1.89048 1.91773 1.82349 1.89737 1.91160 1.94807 1.96833 1.91192 2.16483 2.06238 2.04569 1.92301 1.92423 1.92896 1.90008 1.89092 1.89592 2.13046 2.02661 2.12374 2.13222 2.05826 2.09191 2.08213 2.11135 2.08891 2.07683 2.11294 2.09262 2.05728 2.12053 2.10524 1.92700 2.14286 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08272 2.12152 2.07894 2.09141 2.07968 2.11210 2.09066 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61529 -2.62184 1.52753 0.62871 2.77576 -1.39565 0.33196 2.35858 -1.79308 0.05871 -2.02321 2.17147 -2.13129 1.02733 0.45827 -2.73177 -2.97051 -0.01548 1.32209 -2.87658 -0.78674 -1.59564 0.48889 2.57872 0.01479 -3.12078 2.95451 -0.18106 0.01176 -3.12388 -0.00701 3.12826 -0.00331 3.13222 -1.47732 2.71817 0.64294 2.81574 0.72804 -1.34718 0.66167 -1.42602 2.78194 -2.93387 0.36592 -0.86320 2.43659 1.23376 -1.74964 -0.41323 1.63410 -2.48791 -2.48163 -0.43430 1.72688 1.59743 -2.63843 -0.47725 -3.10561 -1.00797 1.08831 -1.11270 0.98493 3.08121 1.08498 -3.10057 -1.00429 0.08587 -2.97871 3.07066 0.00608 2.98760 -0.11091 -0.00667 -3.10518 -3.05471 0.04414 0.01421 3.11306 -0.01301 -3.11184 3.08469 -0.01414 3.12396 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0.00005 0.00006 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.33307 3.32803 2.66203 2.71764 2.69193 2.70918 2.60448 2.61869 2.56847 2.74149 2.55662 2.49730 2.49536 2.57881 2.92517 2.90391 2.90053 2.85999 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06626 2.06441 2.06277 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03921 2.03940 2.63609 2.63262 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85167 1.89374 2.06682 2.12205 1.90936 2.23396 1.79019 1.79134 1.84619 1.90085 1.94078 1.87144 1.96856 1.93219 1.77525 1.90941 1.89958 2.02172 1.91825 1.93099 1.97261 1.88872 1.91069 1.88322 1.89048 1.91773 1.82349 1.89736 1.91160 1.94807 1.96833 1.91193 2.16483 2.06239 2.04569 1.92301 1.92423 1.92895 1.90008 1.89092 1.89592 2.13046 2.02661 2.12374 2.13221 2.05826 2.09191 2.08213 2.11135 2.08891 2.07683 2.11294 2.09262 2.05728 2.12054 2.10524 1.92700 2.14286 2.21331 2.00674 2.12481 2.15162 2.14593 2.02885 2.10738 2.08272 2.12153 2.07894 2.09141 2.07968 2.11210 2.09066 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61530 -2.62185 1.52751 0.62869 2.77574 -1.39567 0.33202 2.35864 -1.79303 0.05864 -2.02328 2.17140 -2.13129 1.02734 0.45829 -2.73175 -2.97052 -0.01547 1.32209 -2.87657 -0.78673 -1.59565 0.48887 2.57871 0.01478 -3.12078 2.95452 -0.18104 0.01175 -3.12388 -0.00701 3.12825 -0.00331 3.13222 -1.47735 2.71815 0.64292 2.81571 0.72802 -1.34720 0.66165 -1.42604 2.78192 -2.93385 0.36594 -0.86318 2.43661 1.23377 -1.74963 -0.41317 1.63415 -2.48784 -2.48157 -0.43425 1.72694 1.59748 -2.63838 -0.47719 -3.10566 -1.00802 1.08826 -1.11275 0.98489 3.08117 1.08493 -3.10062 -1.00434 0.08588 -2.97871 3.07066 0.00607 2.98760 -0.11091 -0.00666 -3.10518 -3.05471 0.04414 0.01422 3.11306 -0.01301 -3.11184 3.08470 -0.01414 3.12397 -0.03451 0.02457 -3.13391 -3.12523 0.03387 -0.02589 3.13321 3.09993 -0.04515 0.00890 -3.13617 -3.09810 0.04203 -0.00381 3.13631 -0.00668 -3.13998 3.13831 0.00501 -0.00349 -3.14026 3.13960 0.00283 3.14000 -0.00058 -0.00993 3.13267 -3.13489 0.00570 0.00190 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000230 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.385912e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3857 1.3592 1.4507 1.3529 1.3215 1.3205 1.3647 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0934 1.0924 1.0916 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.0925 108.5036 118.4199 121.5843 109.3986 127.9962 102.5703 102.6364 105.7787 108.9101 111.1984 107.2258 112.7903 110.7066 101.7142 109.4015 108.838 115.836 109.9079 110.6373 113.0224 108.216 109.4744 107.9005 108.3164 109.8778 104.4782 108.7112 109.5267 111.6162 112.7773 109.5452 124.0357 118.1659 117.2091 110.1801 110.25 110.5211 108.8667 108.3419 108.6284 122.0664 116.116 121.6812 122.167 117.9293 119.8578 119.2973 120.9717 119.6859 118.9938 121.0627 119.8982 117.8735 121.4977 120.6216 110.4088 122.7768 126.8134 114.9779 121.7426 123.2786 122.9523 116.2448 120.744 119.3309 121.5541 119.1147 119.8287 119.1569 121.0143 119.7857 119.7847 120.4278 119.3945 120.4651 120.1398 119.6136 119.4724 120.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -35.2534 -150.2201 87.521 36.0227 159.0396 -79.9647 19.0199 135.1365 -102.7359 3.3639 -115.9212 124.4163 -122.1139 58.8618 26.2569 -156.5188 -170.1979 -0.887 75.75 -164.8157 -45.0768 -91.4233 28.0111 147.7499 0.8472 -178.8077 169.281 -10.3739 0.6737 -178.985 -0.4017 179.2359 -0.1897 179.4631 -84.6445 155.7395 36.838 161.3298 41.7138 -77.1878 37.911 -81.705 159.3935 -168.0982 20.9657 -49.4578 139.6061 70.6892 -100.2469 -23.6763 93.627 -142.5465 -142.1871 -24.8838 98.9427 91.5257 -151.1709 -27.3445 -177.9382 -57.7525 62.3555 -63.7532 56.4325 176.5406 62.1645 -177.6498 -57.5418 4.9202 -170.6676 175.936 0.3482 171.177 -6.3545 -0.3819 -177.9135 -175.0218 2.5288 0.8144 178.3651 -0.7453 -178.2954 176.7399 -0.8102 178.9897 -1.977 1.4071 -179.5596 -179.0617 1.9405 -1.4824 179.5198 177.6133 -2.5863 0.5101 -179.6895 -177.5081 2.4075 -0.2181 179.6975 -0.3825 -179.9076 179.8122 0.2871 -0.2 -179.9237 179.886 0.1623 179.909 -0.033 -0.5691 179.489 -179.6156 0.3264 0.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0569837705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 10.061417 0.000000 4.504787 10.321146 0.000000 2.943654 11.209472 2.216401 0.000000 4.995992 5.857890 6.316339 6.452539 0.000000 4.081032 8.711973 3.101149 3.631660 5.689725 0.000000 5.278378 8.379688 3.217143 4.452051 6.041067 1.336035 0.000000 5.085634 6.748813 4.879981 5.526530 4.937653 2.173879 2.242984 0.000000 3.164007 10.010966 1.390630 1.394694 5.676642 2.473026 3.151058 4.305766 0.000000 4.847004 11.160613 1.418060 2.336403 6.717564 4.440103 4.614091 6.154595 2.252332 0.000000 3.491541 9.955765 2.395897 2.371420 6.243406 1.437243 2.421293 3.562457 1.540341 3.580521 0.000000 3.989015 11.825465 2.311951 1.410949 6.920167 4.711386 5.274921 6.552863 2.264184 1.540732 3.546366 0.000000 2.735796 8.818412 2.404445 2.441144 4.160280 2.758942 3.418552 3.867369 1.527579 3.007465 2.511254 3.103233 0.000000 6.271731 12.230427 2.395932 3.523442 8.096001 5.447515 5.387925 7.225501 3.534733 1.510317 4.586950 2.570678 4.460050 0.000000 1.732744 8.723599 3.708012 3.011952 3.619865 3.439131 4.360456 4.163878 2.575514 4.146407 3.238266 3.823699 1.391513 5.645784 0.000000 3.999743 7.885639 2.741524 3.625431 3.646018 3.163005 3.309851 3.724213 2.513930 3.348797 3.387114 3.969132 1.393844 4.639343 2.375527 0.000000 2.655853 7.733038 4.825718 4.376903 2.348730 4.276887 5.047500 4.323826 3.845152 5.231750 4.425734 5.054128 2.427176 6.725162 1.387168 2.755777 0.000000 4.494581 6.772629 4.118612 4.821461 2.402807 4.057711 4.165070 3.903843 3.802163 4.614070 4.536535 5.162133 2.430032 5.891147 2.765403 1.380426 2.401996 0.000000 3.954291 6.675619 4.985345 5.121132 1.359514 4.527414 4.951485 4.184392 4.319032 5.424057 4.954367 5.618866 2.801463 6.829615 2.393985 2.386785 1.383490 1.387513 0.000000 3.946000 7.804208 4.203566 4.436740 5.003553 1.341074 2.187738 1.308371 3.362384 5.443204 2.494888 5.593785 3.093875 6.596816 3.295127 3.419023 3.773001 3.887517 4.030391 0.000000 5.724013 7.190714 4.319728 5.462162 5.589116 2.066644 1.309662 1.351518 4.128732 5.656610 3.444541 6.320654 3.965056 6.516904 4.671679 3.605086 5.019499 4.038425 4.721844 2.074775 0.000000 6.021173 4.493011 6.966880 7.377870 1.367074 5.970708 6.116357 4.751668 6.424974 7.536858 6.789519 7.908201 4.979352 8.839810 4.617664 4.255526 3.444336 2.948978 2.349165 5.162731 5.398761 0.000000 6.095032 3.991264 6.767798 7.327822 2.421859 5.260707 5.300142 3.683838 6.230419 7.574589 6.301816 8.015613 4.945823 8.827898 4.735840 4.231985 3.797742 3.152705 2.846779 4.345231 4.385065 1.389493 0.000000 7.276349 3.986189 8.169891 8.642503 2.344540 7.322098 7.378448 6.021722 7.713312 8.644298 8.148466 9.068640 6.248997 9.898757 5.889523 5.432473 4.655479 4.066712 3.547271 6.524180 6.604943 1.387582 2.409294 0.000000 7.404344 2.700135 7.830448 8.561458 3.668788 6.143211 5.988070 4.277771 7.391198 8.711366 7.329205 9.258244 6.198257 9.878419 6.078067 5.395503 5.178461 4.359086 4.212419 5.205207 4.881595 2.396832 1.385899 2.772046 0.000000 8.401196 2.699447 9.071383 9.710291 3.620803 7.978960 7.887606 6.401190 8.678246 9.658205 8.965790 10.184503 7.281268 10.848865 7.013673 6.383275 5.836156 5.063261 4.715925 7.124047 6.944940 2.400509 2.781815 1.384362 2.404365 0.000000 8.452715 1.728840 8.914001 9.668729 4.129293 7.459562 7.268775 5.651301 8.531022 9.681804 8.599477 10.263496 7.253654 10.832909 7.088594 6.360972 6.047762 5.176768 4.976445 6.553841 6.185684 2.764176 2.401162 2.395134 1.384940 1.385838 0.000000 4.993692 10.647312 2.066215 2.995957 6.100599 4.846659 4.952217 6.267927 2.755251 1.097899 4.209160 2.175079 2.939695 2.145140 4.022765 2.959126 4.883439 4.038601 4.892102 5.680889 5.816108 6.946109 7.138183 7.951898 8.284904 8.998642 9.141023 0.000000 2.909761 10.310176 3.288438 2.482574 6.409715 2.055592 3.280918 3.902531 2.154216 4.271338 1.089226 3.854699 2.915096 5.344817 3.182368 4.028347 4.383677 5.038050 5.172617 2.648356 4.110148 7.030537 6.573840 8.410011 7.642934 9.267683 8.924427 4.896657 0.000000 4.430435 10.728925 2.504636 2.756451 7.262110 2.071879 2.641711 4.222143 2.164558 3.681690 1.089199 3.745018 3.430597 4.354235 4.279443 4.179652 5.493403 5.413683 5.964216 3.296470 3.844324 7.760934 7.213739 9.105587 8.162327 9.873342 9.446335 4.501065 1.768533 0.000000 4.712468 12.871695 3.002142 2.041749 8.001506 5.398879 5.952257 7.377148 3.084828 2.203344 4.106028 1.093134 4.130532 2.624525 4.806147 5.017393 6.076595 6.242136 6.698795 6.371029 7.090872 8.991116 9.065192 10.160142 10.294396 11.271237 11.326076 2.994946 4.335388 4.060365 0.000000 3.883711 11.858128 3.129166 2.073875 6.622932 5.379717 6.001390 7.031279 2.924487 2.194372 4.311279 1.093745 3.284983 3.259058 3.729348 4.116565 4.806111 5.111738 5.408671 6.083892 6.925005 7.730942 8.023322 8.812918 9.323171 10.011852 10.234545 2.328185 4.502751 4.684035 1.773231 0.000000 6.758274 12.944555 3.339845 4.083828 8.578157 6.427567 6.428653 8.181918 4.333004 2.145495 5.507385 2.858508 5.129237 1.090311 6.199832 5.320367 7.233274 6.481404 7.357837 7.523882 7.525908 9.409443 9.531545 10.401819 10.622228 11.412737 11.507146 2.478733 6.173845 5.327459 2.740344 3.264837 0.000000 6.459444 12.829524 2.665516 3.549341 8.788009 5.446679 5.432607 7.390082 3.697472 2.157027 4.460119 2.807328 4.899857 1.090349 6.054716 5.258708 7.248854 6.586066 7.475619 6.685547 6.662483 9.512244 9.389259 10.641965 10.423414 11.566722 11.460242 3.060524 5.160932 3.997536 2.527579 3.694125 1.766966 0.000000 6.937145 11.886582 2.683116 4.319675 8.175417 5.582666 5.260975 7.181473 4.014382 2.158271 4.964631 3.511431 4.801005 1.089320 6.095353 4.678449 7.062025 5.864003 6.962601 6.737634 6.319022 8.784257 8.717706 9.783719 9.663838 10.639074 10.577238 2.489043 5.858135 4.703386 3.691810 4.157559 1.759778 1.767970 0.000000 4.867940 8.178573 2.352555 3.877879 4.520834 3.283441 3.042808 3.987552 2.680336 3.028417 3.520478 4.030049 2.136433 4.068702 3.357131 1.080768 3.836206 2.124106 3.361494 3.830472 3.485604 4.957555 4.819343 6.049561 5.821027 6.877735 6.771432 2.672915 4.377093 4.073094 4.992802 4.347562 4.825406 4.712385 3.900143 0.000000 2.774426 7.930101 5.799625 5.068644 2.570473 5.062190 5.937091 4.963476 4.717708 6.157092 5.184716 5.796031 3.404799 7.664160 2.148823 3.837108 1.081395 3.381113 2.139046 4.393293 5.833889 3.677796 4.139349 4.766254 5.474240 5.960574 6.253602 5.829324 4.949389 6.266547 6.764131 5.453674 8.123024 8.155452 8.065624 4.917414 0.000000 5.575946 6.180702 4.722290 5.736006 2.669115 4.725563 4.552701 4.298850 4.648999 5.196109 5.346790 5.956258 3.404459 6.316186 3.847192 2.139487 3.385878 1.081877 2.150895 4.565863 4.264750 2.821256 3.035499 3.697283 4.016243 4.543148 4.669231 4.527091 5.951274 6.135013 7.020078 5.922081 6.892557 7.075157 6.113299 2.445244 4.279000 0.000000 3.305311 8.097990 4.730158 4.454645 4.915666 2.132390 3.215453 2.135691 3.637650 5.837167 2.827443 5.715275 3.262351 7.095400 3.017336 3.864628 3.442146 4.216967 4.009740 1.079558 3.133400 5.211103 4.518964 6.580365 5.470167 7.263584 6.783357 6.070814 2.559024 3.732673 6.478599 6.092650 7.951813 7.171515 7.371546 4.487596 3.834976 5.026584 0.000000 6.745605 6.792531 4.997707 6.384868 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10.912215 10.034283 6.461626 4.896565 4.103641 7.252596 7.588522 4.296808 0.000000 7.723101 2.851149 7.957515 8.766617 4.550595 5.972211 5.722146 3.927720 7.539571 8.970208 7.271828 9.548545 6.503257 10.077370 6.475624 5.752647 5.739376 4.909959 4.888034 5.017899 4.500161 3.374639 2.135361 3.853123 1.081091 3.386045 2.146168 8.653298 7.596538 8.023570 10.542399 9.728003 10.897923 10.534272 9.829572 6.080433 6.074989 4.609613 5.367793 4.269753 2.434330 4.935007 0.000000 9.367626 2.846002 10.032741 10.688793 4.483911 9.045913 8.924943 7.469972 9.678750 10.555776 10.018605 11.101951 8.264222 11.719377 7.985858 7.335165 6.772945 5.993284 5.649277 8.204515 7.980026 3.380742 3.862863 2.140876 3.384539 1.081048 2.144835 9.840369 10.327327 10.923610 12.192844 10.879526 12.237512 12.478522 11.481966 7.800325 6.845134 5.409587 8.336811 7.833478 4.945814 2.471289 4.280343 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338185 0.0877021 0.0827955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.994243 0.000000 4.576825 10.388139 0.000000 3.016255 11.264141 2.259417 0.000000 5.045874 5.911626 6.353003 6.505819 0.000000 4.048262 8.699726 3.137020 3.676048 5.752991 0.000000 5.277536 8.371199 3.263365 4.521458 6.096028 1.359175 0.000000 5.041998 6.709372 4.946807 5.596062 5.032624 2.195449 2.265327 0.000000 3.205513 10.042845 1.408687 1.424513 5.708850 2.501446 3.196858 4.359013 0.000000 4.960905 11.311001 1.438115 2.347651 6.803529 4.495118 4.689009 6.260229 2.275008 0.000000 3.483144 9.957545 2.407046 2.394023 6.296253 1.450735 2.453052 3.597782 1.547935 3.591314 0.000000 4.256175 12.073364 2.306594 1.433631 7.207475 4.746158 5.314669 6.677918 2.319654 1.534889 3.514177 0.000000 2.772910 8.863059 2.431315 2.467084 4.184872 2.808718 3.480303 3.945830 1.536681 3.061749 2.537639 3.290735 0.000000 6.438489 12.263203 2.409293 3.645137 8.085380 5.500103 5.420882 7.283752 3.593508 1.513442 4.648211 2.582842 4.487535 0.000000 1.763785 8.709890 3.748851 3.055444 3.645022 3.445868 4.382988 4.181839 2.593447 4.229368 3.248240 4.082475 1.399183 5.720004 0.000000 4.044192 7.998665 2.747619 3.644021 3.667970 3.256885 3.411835 3.874551 2.520795 3.382636 3.433990 4.131370 1.400478 4.582099 2.389769 0.000000 2.685829 7.719664 4.864367 4.421268 2.369836 4.299588 5.075984 4.357184 3.866526 5.317920 4.450321 5.335518 2.438172 6.772147 1.392825 2.771703 0.000000 4.539019 6.904526 4.131039 4.848561 2.417073 4.146555 4.254656 4.061097 3.815497 4.662803 4.586587 5.370600 2.439578 5.828998 2.779340 1.386565 2.415418 0.000000 3.988613 6.734903 5.006991 5.154315 1.378230 4.578095 5.000303 4.275483 4.332524 5.492119 4.988805 5.875422 2.807157 6.814572 2.399979 2.394094 1.388330 1.392088 0.000000 3.889253 7.773597 4.258118 4.490035 5.095444 1.352908 2.213416 1.320484 3.404112 5.525273 2.520223 5.694288 3.162641 6.663801 3.306626 3.548125 3.806222 4.020144 4.112686 0.000000 5.708054 7.168738 4.383987 5.539744 5.659346 2.091788 1.321512 1.364651 4.184336 5.760406 3.481992 6.414656 4.040897 6.558270 4.695196 3.742625 5.050240 4.169170 4.790966 2.096276 0.000000 6.020122 4.528509 7.004356 7.425131 1.385746 5.999825 6.140639 4.797787 6.448011 7.637586 6.816834 8.177403 5.001483 8.833809 4.616054 4.303172 3.435222 3.007278 2.374394 5.206507 5.431043 0.000000 6.021827 4.028531 6.768218 7.331898 2.443182 5.244892 5.285014 3.687723 6.211947 7.635762 6.284828 8.203582 4.932222 8.791060 4.681554 4.269722 3.743859 3.216379 2.852562 4.339947 4.379977 1.394959 0.000000 7.292843 4.023571 8.239514 8.716538 2.359761 7.360984 7.414334 6.061759 7.761958 8.787728 8.190989 9.386672 6.296016 9.925194 5.909779 5.504860 4.664201 4.142930 3.587815 6.566981 6.641104 1.393126 2.423553 0.000000 7.308501 2.730499 7.840971 8.567537 3.696710 6.107405 5.955531 4.236042 7.375402 8.790782 7.300021 9.441250 6.193404 9.853898 6.021715 5.455993 5.125631 4.446583 4.230952 5.164034 4.847285 2.406488 1.393261 2.789696 0.000000 8.384628 2.730143 9.142134 9.778168 3.643593 7.998225 7.907099 6.410099 8.721009 9.809062 8.992965 10.485647 7.326238 10.879359 7.018370 6.470011 5.831052 5.158902 4.758648 7.137637 6.959210 2.409022 2.798133 1.390978 2.421239 0.000000 8.381360 1.761119 8.954274 9.701289 4.150809 7.442024 7.254749 5.620319 8.540745 9.799350 8.590569 10.499118 7.271116 10.836063 7.054846 6.437676 6.010666 5.271766 5.004118 6.526388 6.165618 2.767399 2.408281 2.403164 1.390592 1.392487 0.000000 4.956847 10.832143 2.072141 2.865207 6.117856 4.873140 5.046035 6.364023 2.681031 1.098083 4.161255 2.170134 2.885200 2.160500 3.975428 2.945694 4.856119 4.045633 4.884336 5.722321 5.943175 7.014673 7.182604 8.077423 8.372511 9.153144 9.273545 0.000000 2.873728 10.302200 3.292022 2.475939 6.472245 2.068093 3.314397 3.938216 2.148717 4.263887 1.088589 3.813895 2.931630 5.413517 3.185652 4.070650 4.409813 5.090546 5.212579 2.672850 4.148585 7.062511 6.560738 8.451970 7.611747 9.290107 8.909638 4.801677 0.000000 4.432413 10.728089 2.479105 2.764165 7.301863 2.083937 2.663460 4.256936 2.154152 3.644582 1.088632 3.602687 3.440442 4.391021 4.285761 4.201439 5.511656 5.442338 5.984726 3.323419 3.876215 7.779099 7.192830 9.139212 8.131194 9.894311 9.434282 4.434672 1.782142 0.000000 4.978011 12.976291 2.858912 2.064090 8.255758 5.216734 5.751776 7.290615 3.021254 2.189082 3.878685 1.094661 4.232704 2.669103 5.022112 5.086342 6.329425 6.377579 6.908807 6.274419 6.951316 9.189205 9.135392 10.422541 10.336996 11.490212 11.440669 3.047658 4.131445 3.678637 0.000000 4.316229 12.417906 3.211202 2.072707 7.207845 5.572443 6.206800 7.373506 3.086138 2.201839 4.383584 1.092576 3.677042 3.185571 4.223174 4.507660 5.359327 5.586403 5.951497 6.376899 7.220013 8.304725 8.503956 9.445664 9.803050 10.630218 10.779737 2.381238 4.546236 4.608235 1.786687 0.000000 6.942190 13.044678 3.359291 4.176728 8.614811 6.484498 6.476853 8.263453 4.387384 2.151235 5.554872 2.873844 5.176427 1.093420 6.299566 5.297346 7.316298 6.460874 7.385428 7.603145 7.592384 9.458692 9.544920 10.492807 10.652918 11.511517 11.573911 2.512396 6.221808 5.337564 2.882952 3.140943 0.000000 6.706608 12.793469 2.649580 3.761921 8.799207 5.474252 5.394344 7.404832 3.787547 2.151379 4.535292 2.819413 4.957544 1.092439 6.180630 5.203226 7.341239 6.526805 7.483449 6.736942 6.630269 9.499314 9.328044 10.653770 10.352426 11.562531 11.414201 3.066437 5.276910 4.037046 2.511556 3.607962 1.778064 0.000000 7.011800 11.812207 2.689471 4.406934 8.007928 5.623761 5.292655 7.197778 4.034766 2.154131 5.026981 3.514565 4.737530 1.091570 6.060483 4.510232 6.977599 5.665052 6.804945 6.767350 6.337249 8.632780 8.562598 9.655569 9.532555 10.527550 10.460684 2.487189 5.921030 4.785529 3.716557 4.103459 1.771518 1.773914 0.000000 4.901893 8.345268 2.322911 3.870367 4.551801 3.386143 3.170424 4.163929 2.665536 3.017827 3.556772 4.104593 2.133202 3.943159 3.365326 1.081711 3.852913 2.141512 3.376808 3.969192 3.661787 5.028184 4.890562 6.150362 5.925896 7.004077 6.895330 2.674759 4.406123 4.079765 4.953593 4.619475 4.738832 4.561183 3.679303 0.000000 2.804192 7.855712 5.845050 5.124617 2.583479 5.063696 5.943645 4.952322 4.744509 6.255975 5.203812 6.102194 3.418997 7.737687 2.158637 3.852912 1.081428 3.391350 2.141039 4.389984 5.829871 3.637163 4.045982 4.738407 5.370160 5.907662 6.161916 5.804526 4.972323 6.284480 7.066535 6.030423 8.235703 8.285886 8.001553 4.933901 0.000000 5.620225 6.372510 4.740527 5.768463 2.662454 4.831812 4.663053 4.484277 4.670387 5.248704 5.408817 6.156092 3.420980 6.229663 3.861681 2.154873 3.393244 1.082553 2.147603 4.715551 4.426393 2.891102 3.142652 3.786420 4.163441 4.672479 4.818190 4.572694 6.014657 6.175765 7.142268 6.384912 6.851306 6.973881 5.883783 2.483725 4.279579 0.000000 3.222988 8.061575 4.775036 4.492307 5.020793 2.139049 3.240008 2.148444 3.668340 5.904954 2.845968 5.823127 3.319939 7.167160 3.024618 3.977129 3.481026 4.343064 4.099158 1.079101 3.154863 5.262243 4.518972 6.625754 5.429417 7.275527 6.752666 6.069237 2.579902 3.757355 6.419617 6.389028 8.031979 7.254983 7.395886 4.601173 3.838326 5.165427 0.000000 6.733395 6.778173 5.065607 6.466922 6.086592 3.132321 2.100406 2.154798 5.076504 6.407084 4.469799 7.224797 4.894671 7.050976 5.608207 4.352133 5.834815 4.626476 5.364954 3.137246 1.079201 5.659183 4.542491 6.730387 4.742283 6.868733 5.972924 6.542826 5.198257 4.749547 7.752100 8.038163 8.091531 7.139428 6.675759 4.113063 6.625595 4.636797 4.167086 0.000000 5.236030 4.871149 5.959195 6.473929 2.726439 4.197543 4.329716 2.669962 5.329368 6.928604 5.267980 7.428631 4.157375 8.109807 3.956496 3.659123 3.254712 2.888855 2.611916 3.257217 3.469240 2.167934 1.082996 3.412448 2.140652 3.881014 3.384202 6.596942 5.528824 6.175124 8.309845 7.810201 8.916470 8.562407 7.947842 4.299792 3.675766 3.088169 3.471399 3.808946 0.000000 7.547115 4.888586 8.616344 8.987863 2.551281 8.041245 8.154697 6.932624 8.147498 9.001990 8.735658 9.565117 6.637422 10.142379 6.191133 5.872152 4.896874 4.491936 3.866537 7.312726 7.491040 2.140895 3.396501 1.082888 3.872404 2.158631 3.393328 8.199097 8.973060 9.701376 10.632789 9.503770 10.609909 10.942601 9.899348 6.545777 4.894419 4.152133 7.310683 7.628972 4.298716 0.000000 7.596486 2.871937 7.952876 8.754553 4.583262 5.913958 5.668869 3.854775 7.507618 9.031090 7.222642 9.684507 6.487600 10.041504 6.402485 5.813213 5.676955 5.000820 4.905180 4.948931 4.441365 3.388276 2.147285 3.872035 1.082351 3.401843 2.151688 8.731635 7.544767 7.975119 10.508326 10.149914 10.912564 10.440257 9.707624 6.189476 5.958814 4.767138 5.299366 4.227179 2.457867 4.954734 0.000000 9.366510 2.865347 10.121161 10.773691 4.510619 9.070913 8.949633 7.476895 9.736449 10.731135 10.055044 11.433810 8.323250 11.769712 8.005547 7.432742 6.781213 6.095004 5.701096 8.219776 7.995153 3.393659 3.880440 2.152414 3.399594 1.082334 2.150342 10.025633 10.357152 10.953325 12.453866 11.534399 12.362361 12.490666 11.384462 7.938587 6.806235 5.540086 8.349536 7.849457 4.963275 2.497702 4.292615 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271691 0.0864868 0.0820142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 721 721 722 722 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 2785.5220300187 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 -0.0551897302 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.8169998292 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 -0.0569391034 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.8034048035 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 -0.0565482065 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2791.9415689100 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 -0.0557515362 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.7536368453 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 -0.0564697987 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.3757314588 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 -0.0564427235 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.6635061632 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 -0.0565012841 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.7395180136 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 -0.0565097723 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.6663071039 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 -0.0565014455 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.7849600786 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 -0.0565062792 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.8966936045 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 -0.0565083709 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.0150953049 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 -0.0565090380 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.9632293295 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 -0.0564965683 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.9278293569 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 -0.0564894794 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.8836845238 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 -0.0564857518 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.8275207279 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 -0.0564813963 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.7851302237 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 -0.0564781043 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.7651988744 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 -0.0564740302 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.6534046379 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 -0.0564606497 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.4503883098 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 -0.0564266587 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2801.0402840050 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 -0.0564028580 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.7447354970 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 -0.0563106675 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.1288682938 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 -0.0563441490 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2831.2459764653 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 -0.0577873466 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2802.1888040928 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 -0.0565403314 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2800.3632903093 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 -0.0563656689 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2797.6948896135 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 -0.0561834710 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.5122470140 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 -0.0563036431 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4896714737 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 -0.0563076197 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4176865361 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 -0.0563008839 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4798318954 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 -0.0563047724 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.5167918418 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 -0.0563056375 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4919329649 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 -0.0563042976 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4880956850 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 -0.0563041022 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33096364804 -2044.56257435171 -0.231610703668 -2044.88143168091 -0.318857329201 -2044.90960895369 -0.028177272779 -2044.93750078028 -0.027891826597 -2044.93837636459 -0.000875584306 -2044.93855870259 -0.000182337999 -2044.93857361882 -0.000014916230 -2044.93857472907 -0.000001110249 -2044.93857494486 -0.000000215791 -2044.93857495616 -0.000000011297 -2044.93857495807 -0.000000001918 -2044.93857495829 -0.000000000217 -2044.93857495844 -0.000000000144 -2044.93857495845 -0.000000000016 -2044.93857495849 -0.000000000035 -2044.93857496 16 2.039059146047e+03 -1.045658637897e+04 3.548583002078e+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. 1.47013507e+00 -7.34195938e-01 7.23933981e-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 0.005490391 0.004264338 0.013126718 -0.011227456 -0.009043409 -0.002432393 0.000038142 -0.013463165 -0.007629592 0.006922535 0.003497888 0.013984467 -0.002306003 0.012201973 0.001563634 0.008023195 0.005364762 0.007830618 0.010321076 -0.008701308 -0.013666496 -0.015083275 -0.001703849 0.002021003 -0.009855291 -0.003664400 0.004970246 0.004725253 0.006255212 -0.007588469 0.007291893 -0.000811014 0.005311448 0.007832694 0.008061865 -0.006260677 -0.000221777 0.001564691 -0.002381703 0.002472807 -0.001229657 -0.002750433 -0.003100727 -0.000848676 -0.003578828 0.000828566 -0.002372503 -0.005052277 -0.002127481 0.004144394 0.002429464 -0.001087129 -0.001151473 -0.005184966 0.006400980 -0.002506191 0.001312791 -0.002237381 0.009104698 0.014447419 -0.010150167 -0.011047875 -0.009770101 -0.005285301 -0.004301576 -0.002627181 0.004088271 -0.002678043 0.003470134 -0.001221994 0.004906003 -0.001388903 0.001249120 -0.005083653 0.002097965 -0.003940734 0.002936260 -0.002743414 0.004948923 0.003875575 0.001228626 -0.001293484 -0.000491350 0.000687742 -0.000252608 0.001996821 -0.000658175 0.000522223 0.000993818 -0.002107931 -0.000086002 -0.000926865 0.000654177 -0.001482503 0.000886671 0.000808802 0.000891540 0.002270042 -0.000774316 0.000168063 -0.000954795 0.001923398 -0.001590739 -0.001304081 -0.000737244 0.001916712 -0.000667973 0.000538897 -0.000805002 -0.000146906 -0.000098692 -0.001452203 0.000252650 0.000340403 0.000582818 0.000203686 -0.000395248 -0.000175464 -0.000358619 -0.000490029 0.000672594 0.000999726 -0.000283031 0.001201720 0.000931519 0.000152046 -0.000469946 -0.001148646 0.000191575 -0.001136848 -0.000106567 -0.000491475 0.015083275 0.005088320 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94349890484 -2044.94349916218 -0.000000257342 -2044.94349916311 -0.000000000931 -2044.94349916490 -0.000000001793 -2044.94349916467 0.000000000228 -2044.94349916531 -0.000000000635 -2044.94349916510 0.000000000205 -2044.94349916508 0.000000000024 -2044.94349916521 -0.000000000132 -2044.94349917 9 2.038244204396e+03 -1.040691394483e+04 3.524294449686e+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) PT435922S Mon Jul 19 01:38:24 2021 1.67826044e+00 -7.19594247e-01 7.98649416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9434992 1.295E-9 1.159E-6 1.9586413,-5.1870388,3.2283975,-2.0764436,-2.6907081,-3.5945623 C01 [X(C19H17Cl2N3O3)] 1.6642304 0.9147326 -0.6048274 0.000000378 -0.000000381 -0.000000959 0.000000330 0.000000457 0.000000209 -0.000000262 0.000001073 0.000000195 -0.000003989 -0.000001449 0.000002132 0.000001635 0.000003169 0.000000221 -0.000001343 0.000001480 -0.000000926 0.000000341 0.000001037 0.000002496 -0.000000625 -0.000002300 -0.000002362 0.000003807 -0.000000202 -0.000000291 0.000001085 -0.000000177 -0.000002395 0.000000738 -0.000000274 0.000000677 0.000002381 0.000000842 -0.000002381 -0.000001401 0.000001646 0.000001174 -0.000000438 -0.000000177 0.000001161 0.000000983 -0.000000593 0.000000286 -0.000000629 -0.000000284 -0.000000767 -0.000000863 -0.000000038 -0.000000948 0.000001368 -0.000000003 -0.000000136 0.000000092 -0.000000217 0.000000947 0.000004738 0.000000516 0.000000821 -0.000003386 -0.000000375 -0.000000074 -0.000003011 -0.000003336 -0.000000953 0.000000485 0.000000841 0.000000116 0.000001249 0.000000742 0.000000718 -0.000000254 0.000000112 0.000000224 -0.000000058 -0.000000378 0.000000146 -0.000000257 0.000000124 -0.000000173 -0.000000141 0.000000380 0.000000312 -0.000000167 0.000000025 -0.000000036 0.000000074 -0.000000194 0.000000234 -0.000000730 -0.000000610 0.000000270 -0.000001081 -0.000000761 0.000000489 -0.000000225 -0.000000288 -0.000000324 0.000000571 -0.000000313 -0.000000430 -0.000000079 -0.000000448 0.000000108 -0.000000128 0.000000256 0.000000123 0.000000151 0.000000128 0.000000101 -0.000000143 -0.000000039 0.000000119 -0.000000289 0.000000079 -0.000000253 -0.000000153 -0.000000061 -0.000000161 -0.000000910 -0.000000626 0.000000070 -0.000000188 0.000000085 -0.000000036 0.000000230 0.000000129 0.000000186 0.000000114 0.000000403 0.000000071 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-DEPAZ07 PAULAPLA Optimization difenoconazole_RS CONF48 gas EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF48 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF48/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3857 1.3592 1.4507 1.3529 1.3215 1.3205 1.3647 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0934 1.0924 1.0916 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -35.2534 -150.2201 87.521 36.0227 159.0396 -79.9647 19.0199 135.1365 -102.7359 3.3639 -115.9212 124.4163 -122.1139 58.8618 26.2569 -156.5188 -170.1979 -0.887 75.75 -164.8157 -45.0768 -91.4233 28.0111 147.7499 0.8472 -178.8077 169.281 -10.3739 0.6737 -178.985 -0.4017 179.2359 -0.1897 179.4631 -84.6445 155.7395 36.838 161.3298 41.7138 -77.1878 37.911 -81.705 159.3935 -168.0982 20.9657 -49.4578 139.6061 70.6892 -100.2469 -23.6763 93.627 -142.5465 -142.1871 -24.8838 98.9427 91.5257 -151.1709 -27.3445 -177.9382 -57.7525 62.3555 -63.7532 56.4325 176.5406 62.1645 -177.6498 -57.5418 4.9202 -170.6676 175.936 0.3482 171.177 -6.3545 -0.3819 -177.9135 -175.0218 2.5288 0.8144 178.3651 -0.7453 -178.2954 176.7399 -0.8102 178.9897 -1.977 1.4071 -179.5596 -179.0617 1.9405 -1.4824 179.5198 177.6133 -2.5863 0.5101 -179.6895 -177.5081 2.4075 -0.2181 179.6975 -0.3825 -179.9076 179.8122 0.2871 -0.2 -179.9237 179.886 0.1623 179.909 -0.033 -0.5691 179.489 -179.6156 0.3264 0.109 -179.949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00103 0.00250 0.00421 0.00649 0.00860 0.00952 0.01380 0.01613 0.01723 0.01760 0.01805 0.01822 0.01890 0.02071 0.02215 0.02363 0.02384 0.02438 0.02516 0.02561 0.02715 0.02733 0.02866 0.02967 0.03386 0.03599 0.03672 0.03892 0.04090 0.04325 0.04477 0.04490 0.04617 0.04861 0.05002 0.05739 0.05906 0.06202 0.07156 0.07268 0.08126 0.08602 0.09331 0.10151 0.10901 0.10906 0.10922 0.11266 0.11381 0.11531 0.11650 0.11661 0.11711 0.12258 0.12342 0.12412 0.12559 0.14249 0.14991 0.15640 0.16002 0.16119 0.17495 0.17725 0.18173 0.18240 0.19180 0.19451 0.19703 0.21258 0.21424 0.21527 0.21624 0.23279 0.23507 0.24100 0.24562 0.25026 0.25220 0.25977 0.26250 0.27314 0.28352 0.29516 0.31055 0.31294 0.31649 0.32534 0.32627 0.33212 0.33521 0.33656 0.33718 0.34389 0.34526 0.34597 0.34987 0.35847 0.35941 0.36108 0.36189 0.36223 0.36231 0.36519 0.36579 0.36956 0.37048 0.37370 0.38502 0.40375 0.41218 0.41266 0.43094 0.44669 0.45499 0.45982 0.46521 0.46730 0.47229 0.49657 0.50978 0.51346 0.52340 0.54621 0.59975 Angle between quadratic step and forces= 80.30 degrees. 1 2 0.00004238 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33307 3.32803 2.66203 2.71764 2.69194 2.70917 2.60448 2.61868 2.56847 2.74149 2.55663 2.49730 2.49535 2.57882 2.92517 2.90391 2.90052 2.85999 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06626 2.06441 2.06277 2.63206 2.62023 2.04414 2.62356 2.04360 2.63066 2.04573 2.03921 2.03939 2.63609 2.63263 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85166 1.89374 2.06682 2.12205 1.90937 2.23396 1.79019 1.79134 1.84619 1.90084 1.94078 1.87144 1.96856 1.93219 1.77525 1.90942 1.89958 2.02172 1.91825 1.93099 1.97261 1.88872 1.91069 1.88322 1.89048 1.91773 1.82349 1.89737 1.91160 1.94807 1.96833 1.91192 2.16483 2.06238 2.04569 1.92301 1.92423 1.92896 1.90008 1.89092 1.89592 2.13046 2.02661 2.12374 2.13222 2.05826 2.09191 2.08213 2.11135 2.08891 2.07683 2.11294 2.09262 2.05728 2.12053 2.10524 1.92700 2.14286 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08272 2.12152 2.07894 2.09141 2.07968 2.11210 2.09066 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61529 -2.62184 1.52753 0.62871 2.77576 -1.39565 0.33196 2.35858 -1.79308 0.05871 -2.02321 2.17147 -2.13129 1.02733 0.45827 -2.73177 -2.97051 -0.01548 1.32209 -2.87658 -0.78674 -1.59564 0.48889 2.57872 0.01479 -3.12078 2.95451 -0.18106 0.01176 -3.12388 -0.00701 3.12826 -0.00331 3.13222 -1.47732 2.71817 0.64294 2.81574 0.72804 -1.34718 0.66167 -1.42602 2.78194 -2.93387 0.36592 -0.86320 2.43659 1.23376 -1.74964 -0.41323 1.63410 -2.48791 -2.48163 -0.43430 1.72688 1.59743 -2.63843 -0.47725 -3.10561 -1.00797 1.08831 -1.11270 0.98493 3.08121 1.08498 -3.10057 -1.00429 0.08587 -2.97871 3.07066 0.00608 2.98760 -0.11091 -0.00667 -3.10518 -3.05471 0.04414 0.01421 3.11306 -0.01301 -3.11184 3.08469 -0.01414 3.12396 -0.03450 0.02456 -3.13391 -3.12522 0.03387 -0.02587 3.13321 3.09994 -0.04514 0.00890 -3.13617 -3.09810 0.04202 -0.00381 3.13631 -0.00668 -3.13998 3.13831 0.00501 -0.00349 -3.14026 3.13960 0.00283 3.14000 -0.00058 -0.00993 3.13267 -3.13488 0.00570 0.00190 -3.14070 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.33307 3.32803 2.66203 2.71764 2.69192 2.70918 2.60448 2.61869 2.56846 2.74149 2.55662 2.49730 2.49536 2.57881 2.92517 2.90392 2.90053 2.85999 2.07508 2.05714 2.05722 2.06861 2.06467 2.64407 2.64652 2.06626 2.06441 2.06277 2.63206 2.62023 2.04414 2.62356 2.04360 2.63067 2.04573 2.03921 2.03940 2.63609 2.63262 2.63288 2.04657 2.62857 2.04636 2.62784 2.04535 2.63142 2.04531 1.85167 1.89374 2.06682 2.12205 1.90937 2.23396 1.79019 1.79134 1.84619 1.90084 1.94078 1.87144 1.96856 1.93219 1.77525 1.90941 1.89958 2.02172 1.91825 1.93099 1.97261 1.88872 1.91069 1.88322 1.89048 1.91773 1.82349 1.89736 1.91159 1.94808 1.96833 1.91193 2.16483 2.06238 2.04569 1.92301 1.92424 1.92895 1.90008 1.89092 1.89592 2.13046 2.02661 2.12374 2.13221 2.05826 2.09192 2.08213 2.11135 2.08892 2.07683 2.11294 2.09262 2.05728 2.12054 2.10524 1.92700 2.14286 2.21331 2.00674 2.12481 2.15162 2.14592 2.02885 2.10738 2.08271 2.12153 2.07894 2.09140 2.07968 2.11210 2.09066 2.09064 2.10186 2.08383 2.10251 2.09684 2.08765 2.08519 2.11035 -0.61530 -2.62184 1.52752 0.62867 2.77572 -1.39569 0.33202 2.35864 -1.79303 0.05863 -2.02329 2.17139 -2.13129 1.02734 0.45829 -2.73176 -2.97053 -0.01547 1.32209 -2.87658 -0.78674 -1.59567 0.48885 2.57868 0.01478 -3.12078 2.95453 -0.18102 0.01175 -3.12388 -0.00701 3.12825 -0.00331 3.13222 -1.47734 2.71816 0.64294 2.81572 0.72803 -1.34719 0.66166 -1.42603 2.78193 -2.93386 0.36593 -0.86319 2.43660 1.23376 -1.74963 -0.41315 1.63417 -2.48782 -2.48155 -0.43423 1.72696 1.59750 -2.63836 -0.47717 -3.10570 -1.00805 1.08822 -1.11279 0.98486 3.08113 1.08489 -3.10065 -1.00437 0.08588 -2.97871 3.07067 0.00608 2.98760 -0.11091 -0.00667 -3.10518 -3.05471 0.04414 0.01422 3.11306 -0.01301 -3.11184 3.08470 -0.01414 3.12397 -0.03451 0.02456 -3.13391 -3.12523 0.03387 -0.02588 3.13321 3.09993 -0.04514 0.00890 -3.13617 -3.09810 0.04202 -0.00381 3.13631 -0.00668 -3.13998 3.13831 0.00501 -0.00349 -3.14026 3.13960 0.00283 3.14000 -0.00058 -0.00993 3.13267 -3.13489 0.00570 0.00190 -3.14070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000255 0.000042 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.386566e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7638 1.7611 1.4087 1.4381 1.4245 1.4336 1.3782 1.3857 1.3592 1.4507 1.3529 1.3215 1.3205 1.3647 1.5479 1.5367 1.5349 1.5134 1.0981 1.0886 1.0886 1.0947 1.0926 1.3992 1.4005 1.0934 1.0924 1.0916 1.3928 1.3866 1.0817 1.3883 1.0814 1.3921 1.0826 1.0791 1.0792 1.395 1.3931 1.3933 1.083 1.391 1.0829 1.3906 1.0824 1.3925 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 106.0925 108.5036 118.4199 121.5843 109.3986 127.9962 102.5703 102.6364 105.7787 108.9101 111.1984 107.2258 112.7903 110.7066 101.7142 109.4015 108.838 115.836 109.9079 110.6373 113.0224 108.216 109.4744 107.9005 108.3164 109.8778 104.4782 108.7112 109.5267 111.6162 112.7773 109.5452 124.0357 118.1659 117.2091 110.1801 110.25 110.5211 108.8667 108.3419 108.6284 122.0664 116.116 121.6812 122.167 117.9293 119.8578 119.2973 120.9717 119.6859 118.9938 121.0627 119.8982 117.8735 121.4977 120.6216 110.4088 122.7768 126.8134 114.9779 121.7426 123.2786 122.9523 116.2448 120.744 119.3309 121.5541 119.1147 119.8287 119.1569 121.0143 119.7857 119.7847 120.4278 119.3945 120.4651 120.1398 119.6136 119.4724 120.9139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -35.2534 -150.2201 87.521 36.0227 159.0396 -79.9647 19.0199 135.1365 -102.7359 3.3639 -115.9212 124.4163 -122.1139 58.8618 26.2569 -156.5188 -170.1979 -0.887 75.75 -164.8157 -45.0768 -91.4233 28.0111 147.7499 0.8472 -178.8077 169.281 -10.3739 0.6737 -178.985 -0.4017 179.2359 -0.1897 179.4631 -84.6445 155.7395 36.838 161.3298 41.7138 -77.1878 37.911 -81.705 159.3935 -168.0982 20.9657 -49.4578 139.6061 70.6892 -100.2469 -23.6763 93.627 -142.5465 -142.1871 -24.8838 98.9427 91.5257 -151.1709 -27.3445 -177.9382 -57.7525 62.3555 -63.7532 56.4325 176.5406 62.1645 -177.6498 -57.5418 4.9202 -170.6676 175.936 0.3482 171.177 -6.3545 -0.3819 -177.9135 -175.0218 2.5288 0.8144 178.3651 -0.7453 -178.2954 176.7399 -0.8102 178.9897 -1.977 1.4071 -179.5596 -179.0617 1.9405 -1.4824 179.5198 177.6133 -2.5863 0.5101 -179.6895 -177.5081 2.4075 -0.2181 179.6975 -0.3825 -179.9076 179.8122 0.2871 -0.2 -179.9237 179.886 0.1623 179.909 -0.033 -0.5691 179.489 -179.6156 0.3264 0.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2799.4880956850 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 -0.0563041022 0.000000 9.994243 0.000000 4.576825 10.388139 0.000000 3.016255 11.264141 2.259417 0.000000 5.045874 5.911626 6.353003 6.505819 0.000000 4.048262 8.699726 3.137020 3.676048 5.752991 0.000000 5.277536 8.371199 3.263365 4.521458 6.096028 1.359175 0.000000 5.041998 6.709372 4.946807 5.596062 5.032624 2.195449 2.265327 0.000000 3.205513 10.042845 1.408687 1.424513 5.708850 2.501446 3.196858 4.359013 0.000000 4.960905 11.311001 1.438115 2.347651 6.803529 4.495118 4.689009 6.260229 2.275008 0.000000 3.483144 9.957545 2.407046 2.394023 6.296253 1.450735 2.453052 3.597782 1.547935 3.591314 0.000000 4.256175 12.073364 2.306594 1.433631 7.207475 4.746158 5.314669 6.677918 2.319654 1.534889 3.514177 0.000000 2.772910 8.863059 2.431315 2.467084 4.184872 2.808718 3.480303 3.945830 1.536681 3.061749 2.537639 3.290735 0.000000 6.438489 12.263203 2.409293 3.645137 8.085380 5.500103 5.420882 7.283752 3.593508 1.513442 4.648211 2.582842 4.487535 0.000000 1.763785 8.709890 3.748851 3.055444 3.645022 3.445868 4.382988 4.181839 2.593447 4.229368 3.248240 4.082475 1.399183 5.720004 0.000000 4.044192 7.998665 2.747619 3.644021 3.667970 3.256885 3.411835 3.874551 2.520795 3.382636 3.433990 4.131370 1.400478 4.582099 2.389769 0.000000 2.685829 7.719664 4.864367 4.421268 2.369836 4.299588 5.075984 4.357184 3.866526 5.317920 4.450321 5.335518 2.438172 6.772147 1.392825 2.771703 0.000000 4.539019 6.904526 4.131039 4.848561 2.417073 4.146555 4.254656 4.061097 3.815497 4.662803 4.586587 5.370600 2.439578 5.828998 2.779340 1.386565 2.415418 0.000000 3.988613 6.734903 5.006991 5.154315 1.378230 4.578095 5.000303 4.275483 4.332524 5.492119 4.988805 5.875422 2.807157 6.814572 2.399979 2.394094 1.388330 1.392088 0.000000 3.889253 7.773597 4.258118 4.490035 5.095444 1.352908 2.213416 1.320484 3.404112 5.525273 2.520223 5.694288 3.162641 6.663801 3.306626 3.548125 3.806222 4.020144 4.112686 0.000000 5.708054 7.168738 4.383987 5.539744 5.659346 2.091788 1.321512 1.364651 4.184336 5.760406 3.481992 6.414656 4.040897 6.558270 4.695196 3.742625 5.050240 4.169170 4.790966 2.096276 0.000000 6.020122 4.528509 7.004356 7.425131 1.385746 5.999825 6.140639 4.797787 6.448011 7.637586 6.816834 8.177403 5.001483 8.833809 4.616054 4.303172 3.435222 3.007278 2.374394 5.206507 5.431043 0.000000 6.021827 4.028531 6.768218 7.331898 2.443182 5.244892 5.285014 3.687723 6.211947 7.635762 6.284828 8.203582 4.932222 8.791060 4.681554 4.269722 3.743859 3.216379 2.852562 4.339947 4.379977 1.394959 0.000000 7.292843 4.023571 8.239514 8.716538 2.359761 7.360984 7.414334 6.061759 7.761958 8.787728 8.190989 9.386672 6.296016 9.925194 5.909779 5.504860 4.664201 4.142930 3.587815 6.566981 6.641104 1.393126 2.423553 0.000000 7.308501 2.730499 7.840971 8.567537 3.696710 6.107405 5.955531 4.236042 7.375402 8.790782 7.300021 9.441250 6.193404 9.853898 6.021715 5.455993 5.125631 4.446583 4.230952 5.164034 4.847285 2.406488 1.393261 2.789696 0.000000 8.384628 2.730143 9.142134 9.778168 3.643593 7.998225 7.907099 6.410099 8.721009 9.809062 8.992965 10.485647 7.326238 10.879359 7.018370 6.470011 5.831052 5.158902 4.758648 7.137637 6.959210 2.409022 2.798133 1.390978 2.421239 0.000000 8.381360 1.761119 8.954274 9.701289 4.150809 7.442024 7.254749 5.620319 8.540745 9.799350 8.590569 10.499118 7.271116 10.836063 7.054846 6.437676 6.010666 5.271766 5.004118 6.526388 6.165618 2.767399 2.408281 2.403164 1.390592 1.392487 0.000000 4.956847 10.832143 2.072141 2.865207 6.117856 4.873140 5.046035 6.364023 2.681031 1.098083 4.161255 2.170134 2.885200 2.160500 3.975428 2.945694 4.856119 4.045633 4.884336 5.722321 5.943175 7.014673 7.182604 8.077423 8.372511 9.153144 9.273545 0.000000 2.873728 10.302200 3.292022 2.475939 6.472245 2.068093 3.314397 3.938216 2.148717 4.263887 1.088589 3.813895 2.931630 5.413517 3.185652 4.070650 4.409813 5.090546 5.212579 2.672850 4.148585 7.062511 6.560738 8.451970 7.611747 9.290107 8.909638 4.801677 0.000000 4.432413 10.728089 2.479105 2.764165 7.301863 2.083937 2.663460 4.256936 2.154152 3.644582 1.088632 3.602687 3.440442 4.391021 4.285761 4.201439 5.511656 5.442338 5.984726 3.323419 3.876215 7.779099 7.192830 9.139212 8.131194 9.894311 9.434282 4.434672 1.782142 0.000000 4.978011 12.976291 2.858912 2.064090 8.255758 5.216734 5.751776 7.290615 3.021254 2.189082 3.878685 1.094661 4.232704 2.669103 5.022112 5.086342 6.329425 6.377579 6.908807 6.274419 6.951316 9.189205 9.135392 10.422541 10.336996 11.490212 11.440669 3.047658 4.131445 3.678637 0.000000 4.316229 12.417906 3.211202 2.072707 7.207845 5.572443 6.206800 7.373506 3.086138 2.201839 4.383584 1.092576 3.677042 3.185571 4.223174 4.507660 5.359327 5.586403 5.951497 6.376899 7.220013 8.304725 8.503956 9.445664 9.803050 10.630218 10.779737 2.381238 4.546236 4.608235 1.786687 0.000000 6.942190 13.044678 3.359291 4.176728 8.614811 6.484498 6.476853 8.263453 4.387384 2.151235 5.554872 2.873844 5.176427 1.093420 6.299566 5.297346 7.316298 6.460874 7.385428 7.603145 7.592384 9.458692 9.544920 10.492807 10.652918 11.511517 11.573911 2.512396 6.221808 5.337564 2.882952 3.140943 0.000000 6.706608 12.793469 2.649580 3.761921 8.799207 5.474252 5.394344 7.404832 3.787547 2.151379 4.535292 2.819413 4.957544 1.092439 6.180630 5.203226 7.341239 6.526805 7.483449 6.736942 6.630269 9.499314 9.328044 10.653770 10.352426 11.562531 11.414201 3.066437 5.276910 4.037046 2.511556 3.607962 1.778064 0.000000 7.011800 11.812207 2.689471 4.406934 8.007928 5.623761 5.292655 7.197778 4.034766 2.154131 5.026981 3.514565 4.737530 1.091570 6.060483 4.510232 6.977599 5.665052 6.804945 6.767350 6.337249 8.632780 8.562598 9.655569 9.532555 10.527550 10.460684 2.487189 5.921030 4.785529 3.716557 4.103459 1.771518 1.773914 0.000000 4.901893 8.345268 2.322911 3.870367 4.551801 3.386143 3.170424 4.163929 2.665536 3.017827 3.556772 4.104593 2.133202 3.943159 3.365326 1.081711 3.852913 2.141512 3.376808 3.969192 3.661787 5.028184 4.890562 6.150362 5.925896 7.004077 6.895330 2.674759 4.406123 4.079765 4.953593 4.619475 4.738832 4.561183 3.679303 0.000000 2.804192 7.855712 5.845050 5.124617 2.583479 5.063696 5.943645 4.952322 4.744509 6.255975 5.203812 6.102194 3.418997 7.737687 2.158637 3.852912 1.081428 3.391350 2.141039 4.389984 5.829871 3.637163 4.045982 4.738407 5.370160 5.907662 6.161916 5.804526 4.972323 6.284480 7.066535 6.030423 8.235703 8.285886 8.001553 4.933901 0.000000 5.620225 6.372510 4.740527 5.768463 2.662454 4.831812 4.663053 4.484277 4.670387 5.248704 5.408817 6.156092 3.420980 6.229663 3.861681 2.154873 3.393244 1.082553 2.147603 4.715551 4.426393 2.891102 3.142652 3.786420 4.163441 4.672479 4.818190 4.572694 6.014657 6.175765 7.142268 6.384912 6.851306 6.973881 5.883783 2.483725 4.279579 0.000000 3.222988 8.061575 4.775036 4.492307 5.020793 2.139049 3.240008 2.148444 3.668340 5.904954 2.845968 5.823127 3.319939 7.167160 3.024618 3.977129 3.481026 4.343064 4.099158 1.079101 3.154863 5.262243 4.518972 6.625754 5.429417 7.275527 6.752666 6.069237 2.579902 3.757355 6.419617 6.389028 8.031979 7.254983 7.395886 4.601173 3.838326 5.165427 0.000000 6.733395 6.778173 5.065607 6.466922 6.086592 3.132321 2.100406 2.154798 5.076504 6.407084 4.469799 7.224797 4.894671 7.050976 5.608207 4.352133 5.834815 4.626476 5.364954 3.137246 1.079201 5.659183 4.542491 6.730387 4.742283 6.868733 5.972924 6.542826 5.198257 4.749547 7.752100 8.038163 8.091531 7.139428 6.675759 4.113063 6.625595 4.636797 4.167086 0.000000 5.236030 4.871149 5.959195 6.473929 2.726439 4.197543 4.329716 2.669962 5.329368 6.928604 5.267980 7.428631 4.157375 8.109807 3.956496 3.659123 3.254712 2.888855 2.611916 3.257217 3.469240 2.167934 1.082996 3.412448 2.140652 3.881014 3.384202 6.596942 5.528824 6.175124 8.309845 7.810201 8.916470 8.562407 7.947842 4.299792 3.675766 3.088169 3.471399 3.808946 0.000000 7.547115 4.888586 8.616344 8.987863 2.551281 8.041245 8.154697 6.932624 8.147498 9.001990 8.735658 9.565117 6.637422 10.142379 6.191133 5.872152 4.896874 4.491936 3.866537 7.312726 7.491040 2.140895 3.396501 1.082888 3.872404 2.158631 3.393328 8.199097 8.973060 9.701376 10.632789 9.503770 10.609909 10.942601 9.899348 6.545777 4.894419 4.152133 7.310683 7.628972 4.298716 0.000000 7.596486 2.871937 7.952876 8.754553 4.583262 5.913958 5.668869 3.854775 7.507618 9.031090 7.222642 9.684507 6.487600 10.041504 6.402485 5.813213 5.676955 5.000820 4.905180 4.948931 4.441365 3.388276 2.147285 3.872035 1.082351 3.401843 2.151688 8.731635 7.544767 7.975119 10.508326 10.149914 10.912564 10.440257 9.707624 6.189476 5.958814 4.767138 5.299366 4.227179 2.457867 4.954734 0.000000 9.366510 2.865347 10.121161 10.773691 4.510619 9.070913 8.949633 7.476895 9.736449 10.731135 10.055044 11.433810 8.323250 11.769712 8.005547 7.432742 6.781213 6.095004 5.701096 8.219776 7.995153 3.393659 3.880440 2.152414 3.399594 1.082334 2.150342 10.025633 10.357152 10.953325 12.453866 11.534399 12.362361 12.490666 11.384462 7.938587 6.806235 5.540086 8.349536 7.849457 4.963275 2.497702 4.292615 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271691 0.0864868 0.0820142 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349916500 -2044.94349916 1 2.038244204637e+03 -1.040691394429e+04 3.524294448905e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13638 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.34% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.49D+02 6.64D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 9.40D+01 1.37D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 1.06D+00 5.97D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 5.62D-03 4.44D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.52D-05 3.15D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.80D-08 9.66D-06. 65 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 4.15D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 5.84D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 856 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 366.652 -12.689 233.917 -10.824 8.131 218.622 489.373 -12.144 383.677 -32.761 25.241 367.887 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154099.700S Mon Jul 19 04:19:21 2021 1.67826029e+00 -7.19594029e-01 7.98649133e-01 3.66652012e+02 -1.26894295e+01 2.33917426e+02 -1.08241615e+01 8.13117753e+00 2.18621657e+02 -2.9352 0.0006 0.0020 0.0023 1.4261 3.1458 9.8452 27.7896 33.8302 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 9.8312 27.7889 33.8293 43.6145 50.2432 55.5437 68.4669 79.2453 86.8856 102.5118 136.6075 167.4737 170.2080 197.5228 201.5310 223.7070 226.8798 262.9605 268.9098 301.0585 321.3294 334.1968 349.1718 377.4891 395.4701 400.6072 425.5845 427.8742 461.3358 473.9854 483.6940 517.1266 560.0168 581.2745 593.6587 633.5238 641.9925 663.0302 675.8483 686.0698 695.4339 707.1388 724.5740 752.2635 755.5420 788.1334 820.2726 829.4178 848.1155 857.1201 862.7758 866.7989 898.0644 899.9971 901.3456 928.4798 942.1399 956.7165 964.6640 974.1897 985.8374 988.3352 1005.6697 1023.3648 1024.1430 1045.5116 1051.5921 1085.1621 1099.2573 1101.2549 1137.4955 1141.1827 1159.0881 1159.8557 1162.1648 1187.9340 1196.3777 1199.1672 1216.5250 1228.9096 1232.3174 1242.4021 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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 19-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF48/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RS CONF48 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 2799.4880956850 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 -0.0563041022 0.000000 9.994243 0.000000 4.576825 10.388139 0.000000 3.016255 11.264141 2.259417 0.000000 5.045874 5.911626 6.353003 6.505819 0.000000 4.048262 8.699726 3.137020 3.676048 5.752991 0.000000 5.277536 8.371199 3.263365 4.521458 6.096028 1.359175 0.000000 5.041998 6.709372 4.946807 5.596062 5.032624 2.195449 2.265327 0.000000 3.205513 10.042845 1.408687 1.424513 5.708850 2.501446 3.196858 4.359013 0.000000 4.960905 11.311001 1.438115 2.347651 6.803529 4.495118 4.689009 6.260229 2.275008 0.000000 3.483144 9.957545 2.407046 2.394023 6.296253 1.450735 2.453052 3.597782 1.547935 3.591314 0.000000 4.256175 12.073364 2.306594 1.433631 7.207475 4.746158 5.314669 6.677918 2.319654 1.534889 3.514177 0.000000 2.772910 8.863059 2.431315 2.467084 4.184872 2.808718 3.480303 3.945830 1.536681 3.061749 2.537639 3.290735 0.000000 6.438489 12.263203 2.409293 3.645137 8.085380 5.500103 5.420882 7.283752 3.593508 1.513442 4.648211 2.582842 4.487535 0.000000 1.763785 8.709890 3.748851 3.055444 3.645022 3.445868 4.382988 4.181839 2.593447 4.229368 3.248240 4.082475 1.399183 5.720004 0.000000 4.044192 7.998665 2.747619 3.644021 3.667970 3.256885 3.411835 3.874551 2.520795 3.382636 3.433990 4.131370 1.400478 4.582099 2.389769 0.000000 2.685829 7.719664 4.864367 4.421268 2.369836 4.299588 5.075984 4.357184 3.866526 5.317920 4.450321 5.335518 2.438172 6.772147 1.392825 2.771703 0.000000 4.539019 6.904526 4.131039 4.848561 2.417073 4.146555 4.254656 4.061097 3.815497 4.662803 4.586587 5.370600 2.439578 5.828998 2.779340 1.386565 2.415418 0.000000 3.988613 6.734903 5.006991 5.154315 1.378230 4.578095 5.000303 4.275483 4.332524 5.492119 4.988805 5.875422 2.807157 6.814572 2.399979 2.394094 1.388330 1.392088 0.000000 3.889253 7.773597 4.258118 4.490035 5.095444 1.352908 2.213416 1.320484 3.404112 5.525273 2.520223 5.694288 3.162641 6.663801 3.306626 3.548125 3.806222 4.020144 4.112686 0.000000 5.708054 7.168738 4.383987 5.539744 5.659346 2.091788 1.321512 1.364651 4.184336 5.760406 3.481992 6.414656 4.040897 6.558270 4.695196 3.742625 5.050240 4.169170 4.790966 2.096276 0.000000 6.020122 4.528509 7.004356 7.425131 1.385746 5.999825 6.140639 4.797787 6.448011 7.637586 6.816834 8.177403 5.001483 8.833809 4.616054 4.303172 3.435222 3.007278 2.374394 5.206507 5.431043 0.000000 6.021827 4.028531 6.768218 7.331898 2.443182 5.244892 5.285014 3.687723 6.211947 7.635762 6.284828 8.203582 4.932222 8.791060 4.681554 4.269722 3.743859 3.216379 2.852562 4.339947 4.379977 1.394959 0.000000 7.292843 4.023571 8.239514 8.716538 2.359761 7.360984 7.414334 6.061759 7.761958 8.787728 8.190989 9.386672 6.296016 9.925194 5.909779 5.504860 4.664201 4.142930 3.587815 6.566981 6.641104 1.393126 2.423553 0.000000 7.308501 2.730499 7.840971 8.567537 3.696710 6.107405 5.955531 4.236042 7.375402 8.790782 7.300021 9.441250 6.193404 9.853898 6.021715 5.455993 5.125631 4.446583 4.230952 5.164034 4.847285 2.406488 1.393261 2.789696 0.000000 8.384628 2.730143 9.142134 9.778168 3.643593 7.998225 7.907099 6.410099 8.721009 9.809062 8.992965 10.485647 7.326238 10.879359 7.018370 6.470011 5.831052 5.158902 4.758648 7.137637 6.959210 2.409022 2.798133 1.390978 2.421239 0.000000 8.381360 1.761119 8.954274 9.701289 4.150809 7.442024 7.254749 5.620319 8.540745 9.799350 8.590569 10.499118 7.271116 10.836063 7.054846 6.437676 6.010666 5.271766 5.004118 6.526388 6.165618 2.767399 2.408281 2.403164 1.390592 1.392487 0.000000 4.956847 10.832143 2.072141 2.865207 6.117856 4.873140 5.046035 6.364023 2.681031 1.098083 4.161255 2.170134 2.885200 2.160500 3.975428 2.945694 4.856119 4.045633 4.884336 5.722321 5.943175 7.014673 7.182604 8.077423 8.372511 9.153144 9.273545 0.000000 2.873728 10.302200 3.292022 2.475939 6.472245 2.068093 3.314397 3.938216 2.148717 4.263887 1.088589 3.813895 2.931630 5.413517 3.185652 4.070650 4.409813 5.090546 5.212579 2.672850 4.148585 7.062511 6.560738 8.451970 7.611747 9.290107 8.909638 4.801677 0.000000 4.432413 10.728089 2.479105 2.764165 7.301863 2.083937 2.663460 4.256936 2.154152 3.644582 1.088632 3.602687 3.440442 4.391021 4.285761 4.201439 5.511656 5.442338 5.984726 3.323419 3.876215 7.779099 7.192830 9.139212 8.131194 9.894311 9.434282 4.434672 1.782142 0.000000 4.978011 12.976291 2.858912 2.064090 8.255758 5.216734 5.751776 7.290615 3.021254 2.189082 3.878685 1.094661 4.232704 2.669103 5.022112 5.086342 6.329425 6.377579 6.908807 6.274419 6.951316 9.189205 9.135392 10.422541 10.336996 11.490212 11.440669 3.047658 4.131445 3.678637 0.000000 4.316229 12.417906 3.211202 2.072707 7.207845 5.572443 6.206800 7.373506 3.086138 2.201839 4.383584 1.092576 3.677042 3.185571 4.223174 4.507660 5.359327 5.586403 5.951497 6.376899 7.220013 8.304725 8.503956 9.445664 9.803050 10.630218 10.779737 2.381238 4.546236 4.608235 1.786687 0.000000 6.942190 13.044678 3.359291 4.176728 8.614811 6.484498 6.476853 8.263453 4.387384 2.151235 5.554872 2.873844 5.176427 1.093420 6.299566 5.297346 7.316298 6.460874 7.385428 7.603145 7.592384 9.458692 9.544920 10.492807 10.652918 11.511517 11.573911 2.512396 6.221808 5.337564 2.882952 3.140943 0.000000 6.706608 12.793469 2.649580 3.761921 8.799207 5.474252 5.394344 7.404832 3.787547 2.151379 4.535292 2.819413 4.957544 1.092439 6.180630 5.203226 7.341239 6.526805 7.483449 6.736942 6.630269 9.499314 9.328044 10.653770 10.352426 11.562531 11.414201 3.066437 5.276910 4.037046 2.511556 3.607962 1.778064 0.000000 7.011800 11.812207 2.689471 4.406934 8.007928 5.623761 5.292655 7.197778 4.034766 2.154131 5.026981 3.514565 4.737530 1.091570 6.060483 4.510232 6.977599 5.665052 6.804945 6.767350 6.337249 8.632780 8.562598 9.655569 9.532555 10.527550 10.460684 2.487189 5.921030 4.785529 3.716557 4.103459 1.771518 1.773914 0.000000 4.901893 8.345268 2.322911 3.870367 4.551801 3.386143 3.170424 4.163929 2.665536 3.017827 3.556772 4.104593 2.133202 3.943159 3.365326 1.081711 3.852913 2.141512 3.376808 3.969192 3.661787 5.028184 4.890562 6.150362 5.925896 7.004077 6.895330 2.674759 4.406123 4.079765 4.953593 4.619475 4.738832 4.561183 3.679303 0.000000 2.804192 7.855712 5.845050 5.124617 2.583479 5.063696 5.943645 4.952322 4.744509 6.255975 5.203812 6.102194 3.418997 7.737687 2.158637 3.852912 1.081428 3.391350 2.141039 4.389984 5.829871 3.637163 4.045982 4.738407 5.370160 5.907662 6.161916 5.804526 4.972323 6.284480 7.066535 6.030423 8.235703 8.285886 8.001553 4.933901 0.000000 5.620225 6.372510 4.740527 5.768463 2.662454 4.831812 4.663053 4.484277 4.670387 5.248704 5.408817 6.156092 3.420980 6.229663 3.861681 2.154873 3.393244 1.082553 2.147603 4.715551 4.426393 2.891102 3.142652 3.786420 4.163441 4.672479 4.818190 4.572694 6.014657 6.175765 7.142268 6.384912 6.851306 6.973881 5.883783 2.483725 4.279579 0.000000 3.222988 8.061575 4.775036 4.492307 5.020793 2.139049 3.240008 2.148444 3.668340 5.904954 2.845968 5.823127 3.319939 7.167160 3.024618 3.977129 3.481026 4.343064 4.099158 1.079101 3.154863 5.262243 4.518972 6.625754 5.429417 7.275527 6.752666 6.069237 2.579902 3.757355 6.419617 6.389028 8.031979 7.254983 7.395886 4.601173 3.838326 5.165427 0.000000 6.733395 6.778173 5.065607 6.466922 6.086592 3.132321 2.100406 2.154798 5.076504 6.407084 4.469799 7.224797 4.894671 7.050976 5.608207 4.352133 5.834815 4.626476 5.364954 3.137246 1.079201 5.659183 4.542491 6.730387 4.742283 6.868733 5.972924 6.542826 5.198257 4.749547 7.752100 8.038163 8.091531 7.139428 6.675759 4.113063 6.625595 4.636797 4.167086 0.000000 5.236030 4.871149 5.959195 6.473929 2.726439 4.197543 4.329716 2.669962 5.329368 6.928604 5.267980 7.428631 4.157375 8.109807 3.956496 3.659123 3.254712 2.888855 2.611916 3.257217 3.469240 2.167934 1.082996 3.412448 2.140652 3.881014 3.384202 6.596942 5.528824 6.175124 8.309845 7.810201 8.916470 8.562407 7.947842 4.299792 3.675766 3.088169 3.471399 3.808946 0.000000 7.547115 4.888586 8.616344 8.987863 2.551281 8.041245 8.154697 6.932624 8.147498 9.001990 8.735658 9.565117 6.637422 10.142379 6.191133 5.872152 4.896874 4.491936 3.866537 7.312726 7.491040 2.140895 3.396501 1.082888 3.872404 2.158631 3.393328 8.199097 8.973060 9.701376 10.632789 9.503770 10.609909 10.942601 9.899348 6.545777 4.894419 4.152133 7.310683 7.628972 4.298716 0.000000 7.596486 2.871937 7.952876 8.754553 4.583262 5.913958 5.668869 3.854775 7.507618 9.031090 7.222642 9.684507 6.487600 10.041504 6.402485 5.813213 5.676955 5.000820 4.905180 4.948931 4.441365 3.388276 2.147285 3.872035 1.082351 3.401843 2.151688 8.731635 7.544767 7.975119 10.508326 10.149914 10.912564 10.440257 9.707624 6.189476 5.958814 4.767138 5.299366 4.227179 2.457867 4.954734 0.000000 9.366510 2.865347 10.121161 10.773691 4.510619 9.070913 8.949633 7.476895 9.736449 10.731135 10.055044 11.433810 8.323250 11.769712 8.005547 7.432742 6.781213 6.095004 5.701096 8.219776 7.995153 3.393659 3.880440 2.152414 3.399594 1.082334 2.150342 10.025633 10.357152 10.953325 12.453866 11.534399 12.362361 12.490666 11.384462 7.938587 6.806235 5.540086 8.349536 7.849457 4.963275 2.497702 4.292615 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271691 0.0864868 0.0820142 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349916526 -2044.94349917 1 2.038244204250e+03 -1.040691394443e+04 3.524294449433e+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. PT961.400S Mon Jul 19 04:20:22 2021 GINC-DEPAZ07 PAULAPLA 19-Jul-2021 0 Wavefunction difenoconazole_RS CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434992 RMSD=6.520e-09 Dipole=1.6642306,0.9147327,-0.6048277 Quadrupole=1.9586415,-5.1870386,3.228397,-2.0764464,-2.6907075,-3.5945622 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9535439679 1.8573384742 2.6474285162 0 -6.5523812189 -1.8651766992 -1.0508167287 0 3.7414151261 -0.4818786825 -0.8566990621 0 4.197214701 0.8936890686 0.8768019008 0 -2.1011031815 1.9621146195 -0.354187424 0 1.852538927 -1.9196992121 1.194083993 0 1.6775672922 -2.793004289 0.1674006413 0 -0.2784851697 -2.4440730469 1.2554323797 0 3.2142015772 0.0039813491 0.3558950655 0 4.4780234619 0.6087202345 -1.4365078795 0 3.0855288572 -1.1721723192 1.3539968736 0 5.0722139778 1.2805312747 -0.1909189354 0 1.8529484318 0.6827487935 0.1375981639 0 5.4786448185 0.0656823014 -2.4336910948 0 1.2036600818 1.463226332 1.1004031751 0 1.130680663 0.3592576676 -1.0178327201 0 -0.1083349619 1.897363411 0.9267510806 0 -0.1763091817 0.7790335006 -1.2131000133 0 -0.7976467849 1.5341716083 -0.2223355776 0 0.6700967103 -1.7196648175 1.8203244637 0 0.3909898726 -3.0826686507 0.2523020511 0 -3.0940024632 1.0101581647 -0.5221815886 0 -2.9767055749 -0.2991087057 -0.0553067578 0 -4.2649215121 1.443703593 -1.1400706455 0 -4.042449228 -1.1810097392 -0.2214899128 0 -5.3299763229 0.5633187379 -1.2994466617 0 -5.2089511278 -0.7459388434 -0.8409519835 0 3.7724591875 1.2911253352 -1.9287355304 0 3.1053167547 -0.7598851798 2.3612973284 0 3.9348061535 -1.8377787075 1.2097226016 0 6.078206996 0.9080213145 0.0270198984 0 5.094667637 2.3701478871 -0.2680825858 0 6.0713983875 0.8817892529 -2.8558047268 0 6.1511464777 -0.6439650769 -1.9462847337 0 4.9658701272 -0.4448299259 -3.2509822491 0 1.6091922265 -0.2722580973 -1.7542521375 0 -0.6079863517 2.4781294214 1.6899984457 0 -0.7272379614 0.4957477938 -2.1008773959 0 0.5587673681 -1.0481980768 2.6577000395 0 -0.0801515456 -3.7787390122 -0.4245932822 0 -2.0745261648 -0.6485770186 0.431340127 0 -4.3299298885 2.4669690374 -1.4884212175 0 -3.9599317764 -2.1981151056 0.1393015429 0 -6.243982664 0.8888599275 -1.7790947397 Gaussian 16 19-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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF48/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum difenoconazole_RS CONF48 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 2799.4880956850 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 -0.0563041022 0.000000 9.994243 0.000000 4.576825 10.388139 0.000000 3.016255 11.264141 2.259417 0.000000 5.045874 5.911626 6.353003 6.505819 0.000000 4.048262 8.699726 3.137020 3.676048 5.752991 0.000000 5.277536 8.371199 3.263365 4.521458 6.096028 1.359175 0.000000 5.041998 6.709372 4.946807 5.596062 5.032624 2.195449 2.265327 0.000000 3.205513 10.042845 1.408687 1.424513 5.708850 2.501446 3.196858 4.359013 0.000000 4.960905 11.311001 1.438115 2.347651 6.803529 4.495118 4.689009 6.260229 2.275008 0.000000 3.483144 9.957545 2.407046 2.394023 6.296253 1.450735 2.453052 3.597782 1.547935 3.591314 0.000000 4.256175 12.073364 2.306594 1.433631 7.207475 4.746158 5.314669 6.677918 2.319654 1.534889 3.514177 0.000000 2.772910 8.863059 2.431315 2.467084 4.184872 2.808718 3.480303 3.945830 1.536681 3.061749 2.537639 3.290735 0.000000 6.438489 12.263203 2.409293 3.645137 8.085380 5.500103 5.420882 7.283752 3.593508 1.513442 4.648211 2.582842 4.487535 0.000000 1.763785 8.709890 3.748851 3.055444 3.645022 3.445868 4.382988 4.181839 2.593447 4.229368 3.248240 4.082475 1.399183 5.720004 0.000000 4.044192 7.998665 2.747619 3.644021 3.667970 3.256885 3.411835 3.874551 2.520795 3.382636 3.433990 4.131370 1.400478 4.582099 2.389769 0.000000 2.685829 7.719664 4.864367 4.421268 2.369836 4.299588 5.075984 4.357184 3.866526 5.317920 4.450321 5.335518 2.438172 6.772147 1.392825 2.771703 0.000000 4.539019 6.904526 4.131039 4.848561 2.417073 4.146555 4.254656 4.061097 3.815497 4.662803 4.586587 5.370600 2.439578 5.828998 2.779340 1.386565 2.415418 0.000000 3.988613 6.734903 5.006991 5.154315 1.378230 4.578095 5.000303 4.275483 4.332524 5.492119 4.988805 5.875422 2.807157 6.814572 2.399979 2.394094 1.388330 1.392088 0.000000 3.889253 7.773597 4.258118 4.490035 5.095444 1.352908 2.213416 1.320484 3.404112 5.525273 2.520223 5.694288 3.162641 6.663801 3.306626 3.548125 3.806222 4.020144 4.112686 0.000000 5.708054 7.168738 4.383987 5.539744 5.659346 2.091788 1.321512 1.364651 4.184336 5.760406 3.481992 6.414656 4.040897 6.558270 4.695196 3.742625 5.050240 4.169170 4.790966 2.096276 0.000000 6.020122 4.528509 7.004356 7.425131 1.385746 5.999825 6.140639 4.797787 6.448011 7.637586 6.816834 8.177403 5.001483 8.833809 4.616054 4.303172 3.435222 3.007278 2.374394 5.206507 5.431043 0.000000 6.021827 4.028531 6.768218 7.331898 2.443182 5.244892 5.285014 3.687723 6.211947 7.635762 6.284828 8.203582 4.932222 8.791060 4.681554 4.269722 3.743859 3.216379 2.852562 4.339947 4.379977 1.394959 0.000000 7.292843 4.023571 8.239514 8.716538 2.359761 7.360984 7.414334 6.061759 7.761958 8.787728 8.190989 9.386672 6.296016 9.925194 5.909779 5.504860 4.664201 4.142930 3.587815 6.566981 6.641104 1.393126 2.423553 0.000000 7.308501 2.730499 7.840971 8.567537 3.696710 6.107405 5.955531 4.236042 7.375402 8.790782 7.300021 9.441250 6.193404 9.853898 6.021715 5.455993 5.125631 4.446583 4.230952 5.164034 4.847285 2.406488 1.393261 2.789696 0.000000 8.384628 2.730143 9.142134 9.778168 3.643593 7.998225 7.907099 6.410099 8.721009 9.809062 8.992965 10.485647 7.326238 10.879359 7.018370 6.470011 5.831052 5.158902 4.758648 7.137637 6.959210 2.409022 2.798133 1.390978 2.421239 0.000000 8.381360 1.761119 8.954274 9.701289 4.150809 7.442024 7.254749 5.620319 8.540745 9.799350 8.590569 10.499118 7.271116 10.836063 7.054846 6.437676 6.010666 5.271766 5.004118 6.526388 6.165618 2.767399 2.408281 2.403164 1.390592 1.392487 0.000000 4.956847 10.832143 2.072141 2.865207 6.117856 4.873140 5.046035 6.364023 2.681031 1.098083 4.161255 2.170134 2.885200 2.160500 3.975428 2.945694 4.856119 4.045633 4.884336 5.722321 5.943175 7.014673 7.182604 8.077423 8.372511 9.153144 9.273545 0.000000 2.873728 10.302200 3.292022 2.475939 6.472245 2.068093 3.314397 3.938216 2.148717 4.263887 1.088589 3.813895 2.931630 5.413517 3.185652 4.070650 4.409813 5.090546 5.212579 2.672850 4.148585 7.062511 6.560738 8.451970 7.611747 9.290107 8.909638 4.801677 0.000000 4.432413 10.728089 2.479105 2.764165 7.301863 2.083937 2.663460 4.256936 2.154152 3.644582 1.088632 3.602687 3.440442 4.391021 4.285761 4.201439 5.511656 5.442338 5.984726 3.323419 3.876215 7.779099 7.192830 9.139212 8.131194 9.894311 9.434282 4.434672 1.782142 0.000000 4.978011 12.976291 2.858912 2.064090 8.255758 5.216734 5.751776 7.290615 3.021254 2.189082 3.878685 1.094661 4.232704 2.669103 5.022112 5.086342 6.329425 6.377579 6.908807 6.274419 6.951316 9.189205 9.135392 10.422541 10.336996 11.490212 11.440669 3.047658 4.131445 3.678637 0.000000 4.316229 12.417906 3.211202 2.072707 7.207845 5.572443 6.206800 7.373506 3.086138 2.201839 4.383584 1.092576 3.677042 3.185571 4.223174 4.507660 5.359327 5.586403 5.951497 6.376899 7.220013 8.304725 8.503956 9.445664 9.803050 10.630218 10.779737 2.381238 4.546236 4.608235 1.786687 0.000000 6.942190 13.044678 3.359291 4.176728 8.614811 6.484498 6.476853 8.263453 4.387384 2.151235 5.554872 2.873844 5.176427 1.093420 6.299566 5.297346 7.316298 6.460874 7.385428 7.603145 7.592384 9.458692 9.544920 10.492807 10.652918 11.511517 11.573911 2.512396 6.221808 5.337564 2.882952 3.140943 0.000000 6.706608 12.793469 2.649580 3.761921 8.799207 5.474252 5.394344 7.404832 3.787547 2.151379 4.535292 2.819413 4.957544 1.092439 6.180630 5.203226 7.341239 6.526805 7.483449 6.736942 6.630269 9.499314 9.328044 10.653770 10.352426 11.562531 11.414201 3.066437 5.276910 4.037046 2.511556 3.607962 1.778064 0.000000 7.011800 11.812207 2.689471 4.406934 8.007928 5.623761 5.292655 7.197778 4.034766 2.154131 5.026981 3.514565 4.737530 1.091570 6.060483 4.510232 6.977599 5.665052 6.804945 6.767350 6.337249 8.632780 8.562598 9.655569 9.532555 10.527550 10.460684 2.487189 5.921030 4.785529 3.716557 4.103459 1.771518 1.773914 0.000000 4.901893 8.345268 2.322911 3.870367 4.551801 3.386143 3.170424 4.163929 2.665536 3.017827 3.556772 4.104593 2.133202 3.943159 3.365326 1.081711 3.852913 2.141512 3.376808 3.969192 3.661787 5.028184 4.890562 6.150362 5.925896 7.004077 6.895330 2.674759 4.406123 4.079765 4.953593 4.619475 4.738832 4.561183 3.679303 0.000000 2.804192 7.855712 5.845050 5.124617 2.583479 5.063696 5.943645 4.952322 4.744509 6.255975 5.203812 6.102194 3.418997 7.737687 2.158637 3.852912 1.081428 3.391350 2.141039 4.389984 5.829871 3.637163 4.045982 4.738407 5.370160 5.907662 6.161916 5.804526 4.972323 6.284480 7.066535 6.030423 8.235703 8.285886 8.001553 4.933901 0.000000 5.620225 6.372510 4.740527 5.768463 2.662454 4.831812 4.663053 4.484277 4.670387 5.248704 5.408817 6.156092 3.420980 6.229663 3.861681 2.154873 3.393244 1.082553 2.147603 4.715551 4.426393 2.891102 3.142652 3.786420 4.163441 4.672479 4.818190 4.572694 6.014657 6.175765 7.142268 6.384912 6.851306 6.973881 5.883783 2.483725 4.279579 0.000000 3.222988 8.061575 4.775036 4.492307 5.020793 2.139049 3.240008 2.148444 3.668340 5.904954 2.845968 5.823127 3.319939 7.167160 3.024618 3.977129 3.481026 4.343064 4.099158 1.079101 3.154863 5.262243 4.518972 6.625754 5.429417 7.275527 6.752666 6.069237 2.579902 3.757355 6.419617 6.389028 8.031979 7.254983 7.395886 4.601173 3.838326 5.165427 0.000000 6.733395 6.778173 5.065607 6.466922 6.086592 3.132321 2.100406 2.154798 5.076504 6.407084 4.469799 7.224797 4.894671 7.050976 5.608207 4.352133 5.834815 4.626476 5.364954 3.137246 1.079201 5.659183 4.542491 6.730387 4.742283 6.868733 5.972924 6.542826 5.198257 4.749547 7.752100 8.038163 8.091531 7.139428 6.675759 4.113063 6.625595 4.636797 4.167086 0.000000 5.236030 4.871149 5.959195 6.473929 2.726439 4.197543 4.329716 2.669962 5.329368 6.928604 5.267980 7.428631 4.157375 8.109807 3.956496 3.659123 3.254712 2.888855 2.611916 3.257217 3.469240 2.167934 1.082996 3.412448 2.140652 3.881014 3.384202 6.596942 5.528824 6.175124 8.309845 7.810201 8.916470 8.562407 7.947842 4.299792 3.675766 3.088169 3.471399 3.808946 0.000000 7.547115 4.888586 8.616344 8.987863 2.551281 8.041245 8.154697 6.932624 8.147498 9.001990 8.735658 9.565117 6.637422 10.142379 6.191133 5.872152 4.896874 4.491936 3.866537 7.312726 7.491040 2.140895 3.396501 1.082888 3.872404 2.158631 3.393328 8.199097 8.973060 9.701376 10.632789 9.503770 10.609909 10.942601 9.899348 6.545777 4.894419 4.152133 7.310683 7.628972 4.298716 0.000000 7.596486 2.871937 7.952876 8.754553 4.583262 5.913958 5.668869 3.854775 7.507618 9.031090 7.222642 9.684507 6.487600 10.041504 6.402485 5.813213 5.676955 5.000820 4.905180 4.948931 4.441365 3.388276 2.147285 3.872035 1.082351 3.401843 2.151688 8.731635 7.544767 7.975119 10.508326 10.149914 10.912564 10.440257 9.707624 6.189476 5.958814 4.767138 5.299366 4.227179 2.457867 4.954734 0.000000 9.366510 2.865347 10.121161 10.773691 4.510619 9.070913 8.949633 7.476895 9.736449 10.731135 10.055044 11.433810 8.323250 11.769712 8.005547 7.432742 6.781213 6.095004 5.701096 8.219776 7.995153 3.393659 3.880440 2.152414 3.399594 1.082334 2.150342 10.025633 10.357152 10.953325 12.453866 11.534399 12.362361 12.490666 11.384462 7.938587 6.806235 5.540086 8.349536 7.849457 4.963275 2.497702 4.292615 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271691 0.0864868 0.0820142 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= 1.00D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 7.85D-07 NBFU= 709 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94349916526 -2044.94349916509 0.000000000173 -2044.94349917 2 2.038244204481e+03 -1.040691394393e+04 3.524294448698e+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 4.4572 278.16 0.0149 0.000 105 106 0.68550 -2044.77969855 2 Singlet-A 4.6068 269.13 0.1348 0.000 105 107 0.69312 3 Singlet-A 4.9212 251.94 0.0135 0.000 102 107 -0.14004 103 109 0.11831 105 108 0.62575 4 Singlet-A 5.1156 242.36 0.0063 0.000 102 106 -0.19484 102 107 -0.15196 103 106 0.25648 103 107 0.14058 104 106 -0.36545 104 107 0.38003 105 106 0.10889 105 108 -0.17769 5 Singlet-A 5.3602 231.30 0.0703 0.000 103 106 -0.10623 104 106 -0.19592 104 107 -0.22805 105 109 0.59348 6 Singlet-A 5.4326 228.22 0.0103 0.000 101 106 0.14570 102 106 0.15404 104 106 -0.36650 104 107 -0.24562 105 109 -0.24378 105 110 0.41230 7 Singlet-A 5.4927 225.73 0.0642 0.000 101 106 -0.25533 102 106 -0.35610 103 106 -0.14033 104 106 0.19836 105 110 0.46033 8 Singlet-A 5.5885 221.86 0.1519 0.000 100 106 0.11704 101 106 0.36150 102 107 0.19516 103 106 0.32952 103 108 -0.11854 104 106 0.26017 105 109 0.13906 105 110 0.23608 9 Singlet-A 5.6201 220.61 0.0080 0.000 101 106 -0.18360 101 107 0.42629 102 106 -0.11149 102 107 0.18864 103 107 0.21710 104 107 -0.15962 105 111 -0.21792 105 112 -0.16862 105 113 -0.22110 10 Singlet-A 5.6298 220.23 0.0045 0.000 101 106 -0.15801 101 107 0.24837 102 107 0.13880 103 107 0.17173 105 111 0.33979 105 112 0.24450 105 113 0.36229 105 114 0.10596 105 115 0.11736 PT64987.200S Mon Jul 19 05:28:05 2021 GINC-DEPAZ07 PAULAPLA 19-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9434992 RMSD=1.166e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9535439679 1.8573384742 2.6474285162 0 -6.5523812189 -1.8651766992 -1.0508167287 0 3.7414151261 -0.4818786825 -0.8566990621 0 4.197214701 0.8936890686 0.8768019008 0 -2.1011031815 1.9621146195 -0.354187424 0 1.852538927 -1.9196992121 1.194083993 0 1.6775672922 -2.793004289 0.1674006413 0 -0.2784851697 -2.4440730469 1.2554323797 0 3.2142015772 0.0039813491 0.3558950655 0 4.4780234619 0.6087202345 -1.4365078795 0 3.0855288572 -1.1721723192 1.3539968736 0 5.0722139778 1.2805312747 -0.1909189354 0 1.8529484318 0.6827487935 0.1375981639 0 5.4786448185 0.0656823014 -2.4336910948 0 1.2036600818 1.463226332 1.1004031751 0 1.130680663 0.3592576676 -1.0178327201 0 -0.1083349619 1.897363411 0.9267510806 0 -0.1763091817 0.7790335006 -1.2131000133 0 -0.7976467849 1.5341716083 -0.2223355776 0 0.6700967103 -1.7196648175 1.8203244637 0 0.3909898726 -3.0826686507 0.2523020511 0 -3.0940024632 1.0101581647 -0.5221815886 0 -2.9767055749 -0.2991087057 -0.0553067578 0 -4.2649215121 1.443703593 -1.1400706455 0 -4.042449228 -1.1810097392 -0.2214899128 0 -5.3299763229 0.5633187379 -1.2994466617 0 -5.2089511278 -0.7459388434 -0.8409519835 0 3.7724591875 1.2911253352 -1.9287355304 0 3.1053167547 -0.7598851798 2.3612973284 0 3.9348061535 -1.8377787075 1.2097226016 0 6.078206996 0.9080213145 0.0270198984 0 5.094667637 2.3701478871 -0.2680825858 0 6.0713983875 0.8817892529 -2.8558047268 0 6.1511464777 -0.6439650769 -1.9462847337 0 4.9658701272 -0.4448299259 -3.2509822491 0 1.6091922265 -0.2722580973 -1.7542521375 0 -0.6079863517 2.4781294214 1.6899984457 0 -0.7272379614 0.4957477938 -2.1008773959 0 0.5587673681 -1.0481980768 2.6577000395 0 -0.0801515456 -3.7787390122 -0.4245932822 0 -2.0745261648 -0.6485770186 0.431340127 0 -4.3299298885 2.4669690374 -1.4884212175 0 -3.9599317764 -2.1981151056 0.1393015429 0 -6.243982664 0.8888599275 -1.7790947397 Gaussian 16 19-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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF48/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RS CONF48 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 2799.4880956850 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 -0.0563041022 0.000000 9.994243 0.000000 4.576825 10.388139 0.000000 3.016255 11.264141 2.259417 0.000000 5.045874 5.911626 6.353003 6.505819 0.000000 4.048262 8.699726 3.137020 3.676048 5.752991 0.000000 5.277536 8.371199 3.263365 4.521458 6.096028 1.359175 0.000000 5.041998 6.709372 4.946807 5.596062 5.032624 2.195449 2.265327 0.000000 3.205513 10.042845 1.408687 1.424513 5.708850 2.501446 3.196858 4.359013 0.000000 4.960905 11.311001 1.438115 2.347651 6.803529 4.495118 4.689009 6.260229 2.275008 0.000000 3.483144 9.957545 2.407046 2.394023 6.296253 1.450735 2.453052 3.597782 1.547935 3.591314 0.000000 4.256175 12.073364 2.306594 1.433631 7.207475 4.746158 5.314669 6.677918 2.319654 1.534889 3.514177 0.000000 2.772910 8.863059 2.431315 2.467084 4.184872 2.808718 3.480303 3.945830 1.536681 3.061749 2.537639 3.290735 0.000000 6.438489 12.263203 2.409293 3.645137 8.085380 5.500103 5.420882 7.283752 3.593508 1.513442 4.648211 2.582842 4.487535 0.000000 1.763785 8.709890 3.748851 3.055444 3.645022 3.445868 4.382988 4.181839 2.593447 4.229368 3.248240 4.082475 1.399183 5.720004 0.000000 4.044192 7.998665 2.747619 3.644021 3.667970 3.256885 3.411835 3.874551 2.520795 3.382636 3.433990 4.131370 1.400478 4.582099 2.389769 0.000000 2.685829 7.719664 4.864367 4.421268 2.369836 4.299588 5.075984 4.357184 3.866526 5.317920 4.450321 5.335518 2.438172 6.772147 1.392825 2.771703 0.000000 4.539019 6.904526 4.131039 4.848561 2.417073 4.146555 4.254656 4.061097 3.815497 4.662803 4.586587 5.370600 2.439578 5.828998 2.779340 1.386565 2.415418 0.000000 3.988613 6.734903 5.006991 5.154315 1.378230 4.578095 5.000303 4.275483 4.332524 5.492119 4.988805 5.875422 2.807157 6.814572 2.399979 2.394094 1.388330 1.392088 0.000000 3.889253 7.773597 4.258118 4.490035 5.095444 1.352908 2.213416 1.320484 3.404112 5.525273 2.520223 5.694288 3.162641 6.663801 3.306626 3.548125 3.806222 4.020144 4.112686 0.000000 5.708054 7.168738 4.383987 5.539744 5.659346 2.091788 1.321512 1.364651 4.184336 5.760406 3.481992 6.414656 4.040897 6.558270 4.695196 3.742625 5.050240 4.169170 4.790966 2.096276 0.000000 6.020122 4.528509 7.004356 7.425131 1.385746 5.999825 6.140639 4.797787 6.448011 7.637586 6.816834 8.177403 5.001483 8.833809 4.616054 4.303172 3.435222 3.007278 2.374394 5.206507 5.431043 0.000000 6.021827 4.028531 6.768218 7.331898 2.443182 5.244892 5.285014 3.687723 6.211947 7.635762 6.284828 8.203582 4.932222 8.791060 4.681554 4.269722 3.743859 3.216379 2.852562 4.339947 4.379977 1.394959 0.000000 7.292843 4.023571 8.239514 8.716538 2.359761 7.360984 7.414334 6.061759 7.761958 8.787728 8.190989 9.386672 6.296016 9.925194 5.909779 5.504860 4.664201 4.142930 3.587815 6.566981 6.641104 1.393126 2.423553 0.000000 7.308501 2.730499 7.840971 8.567537 3.696710 6.107405 5.955531 4.236042 7.375402 8.790782 7.300021 9.441250 6.193404 9.853898 6.021715 5.455993 5.125631 4.446583 4.230952 5.164034 4.847285 2.406488 1.393261 2.789696 0.000000 8.384628 2.730143 9.142134 9.778168 3.643593 7.998225 7.907099 6.410099 8.721009 9.809062 8.992965 10.485647 7.326238 10.879359 7.018370 6.470011 5.831052 5.158902 4.758648 7.137637 6.959210 2.409022 2.798133 1.390978 2.421239 0.000000 8.381360 1.761119 8.954274 9.701289 4.150809 7.442024 7.254749 5.620319 8.540745 9.799350 8.590569 10.499118 7.271116 10.836063 7.054846 6.437676 6.010666 5.271766 5.004118 6.526388 6.165618 2.767399 2.408281 2.403164 1.390592 1.392487 0.000000 4.956847 10.832143 2.072141 2.865207 6.117856 4.873140 5.046035 6.364023 2.681031 1.098083 4.161255 2.170134 2.885200 2.160500 3.975428 2.945694 4.856119 4.045633 4.884336 5.722321 5.943175 7.014673 7.182604 8.077423 8.372511 9.153144 9.273545 0.000000 2.873728 10.302200 3.292022 2.475939 6.472245 2.068093 3.314397 3.938216 2.148717 4.263887 1.088589 3.813895 2.931630 5.413517 3.185652 4.070650 4.409813 5.090546 5.212579 2.672850 4.148585 7.062511 6.560738 8.451970 7.611747 9.290107 8.909638 4.801677 0.000000 4.432413 10.728089 2.479105 2.764165 7.301863 2.083937 2.663460 4.256936 2.154152 3.644582 1.088632 3.602687 3.440442 4.391021 4.285761 4.201439 5.511656 5.442338 5.984726 3.323419 3.876215 7.779099 7.192830 9.139212 8.131194 9.894311 9.434282 4.434672 1.782142 0.000000 4.978011 12.976291 2.858912 2.064090 8.255758 5.216734 5.751776 7.290615 3.021254 2.189082 3.878685 1.094661 4.232704 2.669103 5.022112 5.086342 6.329425 6.377579 6.908807 6.274419 6.951316 9.189205 9.135392 10.422541 10.336996 11.490212 11.440669 3.047658 4.131445 3.678637 0.000000 4.316229 12.417906 3.211202 2.072707 7.207845 5.572443 6.206800 7.373506 3.086138 2.201839 4.383584 1.092576 3.677042 3.185571 4.223174 4.507660 5.359327 5.586403 5.951497 6.376899 7.220013 8.304725 8.503956 9.445664 9.803050 10.630218 10.779737 2.381238 4.546236 4.608235 1.786687 0.000000 6.942190 13.044678 3.359291 4.176728 8.614811 6.484498 6.476853 8.263453 4.387384 2.151235 5.554872 2.873844 5.176427 1.093420 6.299566 5.297346 7.316298 6.460874 7.385428 7.603145 7.592384 9.458692 9.544920 10.492807 10.652918 11.511517 11.573911 2.512396 6.221808 5.337564 2.882952 3.140943 0.000000 6.706608 12.793469 2.649580 3.761921 8.799207 5.474252 5.394344 7.404832 3.787547 2.151379 4.535292 2.819413 4.957544 1.092439 6.180630 5.203226 7.341239 6.526805 7.483449 6.736942 6.630269 9.499314 9.328044 10.653770 10.352426 11.562531 11.414201 3.066437 5.276910 4.037046 2.511556 3.607962 1.778064 0.000000 7.011800 11.812207 2.689471 4.406934 8.007928 5.623761 5.292655 7.197778 4.034766 2.154131 5.026981 3.514565 4.737530 1.091570 6.060483 4.510232 6.977599 5.665052 6.804945 6.767350 6.337249 8.632780 8.562598 9.655569 9.532555 10.527550 10.460684 2.487189 5.921030 4.785529 3.716557 4.103459 1.771518 1.773914 0.000000 4.901893 8.345268 2.322911 3.870367 4.551801 3.386143 3.170424 4.163929 2.665536 3.017827 3.556772 4.104593 2.133202 3.943159 3.365326 1.081711 3.852913 2.141512 3.376808 3.969192 3.661787 5.028184 4.890562 6.150362 5.925896 7.004077 6.895330 2.674759 4.406123 4.079765 4.953593 4.619475 4.738832 4.561183 3.679303 0.000000 2.804192 7.855712 5.845050 5.124617 2.583479 5.063696 5.943645 4.952322 4.744509 6.255975 5.203812 6.102194 3.418997 7.737687 2.158637 3.852912 1.081428 3.391350 2.141039 4.389984 5.829871 3.637163 4.045982 4.738407 5.370160 5.907662 6.161916 5.804526 4.972323 6.284480 7.066535 6.030423 8.235703 8.285886 8.001553 4.933901 0.000000 5.620225 6.372510 4.740527 5.768463 2.662454 4.831812 4.663053 4.484277 4.670387 5.248704 5.408817 6.156092 3.420980 6.229663 3.861681 2.154873 3.393244 1.082553 2.147603 4.715551 4.426393 2.891102 3.142652 3.786420 4.163441 4.672479 4.818190 4.572694 6.014657 6.175765 7.142268 6.384912 6.851306 6.973881 5.883783 2.483725 4.279579 0.000000 3.222988 8.061575 4.775036 4.492307 5.020793 2.139049 3.240008 2.148444 3.668340 5.904954 2.845968 5.823127 3.319939 7.167160 3.024618 3.977129 3.481026 4.343064 4.099158 1.079101 3.154863 5.262243 4.518972 6.625754 5.429417 7.275527 6.752666 6.069237 2.579902 3.757355 6.419617 6.389028 8.031979 7.254983 7.395886 4.601173 3.838326 5.165427 0.000000 6.733395 6.778173 5.065607 6.466922 6.086592 3.132321 2.100406 2.154798 5.076504 6.407084 4.469799 7.224797 4.894671 7.050976 5.608207 4.352133 5.834815 4.626476 5.364954 3.137246 1.079201 5.659183 4.542491 6.730387 4.742283 6.868733 5.972924 6.542826 5.198257 4.749547 7.752100 8.038163 8.091531 7.139428 6.675759 4.113063 6.625595 4.636797 4.167086 0.000000 5.236030 4.871149 5.959195 6.473929 2.726439 4.197543 4.329716 2.669962 5.329368 6.928604 5.267980 7.428631 4.157375 8.109807 3.956496 3.659123 3.254712 2.888855 2.611916 3.257217 3.469240 2.167934 1.082996 3.412448 2.140652 3.881014 3.384202 6.596942 5.528824 6.175124 8.309845 7.810201 8.916470 8.562407 7.947842 4.299792 3.675766 3.088169 3.471399 3.808946 0.000000 7.547115 4.888586 8.616344 8.987863 2.551281 8.041245 8.154697 6.932624 8.147498 9.001990 8.735658 9.565117 6.637422 10.142379 6.191133 5.872152 4.896874 4.491936 3.866537 7.312726 7.491040 2.140895 3.396501 1.082888 3.872404 2.158631 3.393328 8.199097 8.973060 9.701376 10.632789 9.503770 10.609909 10.942601 9.899348 6.545777 4.894419 4.152133 7.310683 7.628972 4.298716 0.000000 7.596486 2.871937 7.952876 8.754553 4.583262 5.913958 5.668869 3.854775 7.507618 9.031090 7.222642 9.684507 6.487600 10.041504 6.402485 5.813213 5.676955 5.000820 4.905180 4.948931 4.441365 3.388276 2.147285 3.872035 1.082351 3.401843 2.151688 8.731635 7.544767 7.975119 10.508326 10.149914 10.912564 10.440257 9.707624 6.189476 5.958814 4.767138 5.299366 4.227179 2.457867 4.954734 0.000000 9.366510 2.865347 10.121161 10.773691 4.510619 9.070913 8.949633 7.476895 9.736449 10.731135 10.055044 11.433810 8.323250 11.769712 8.005547 7.432742 6.781213 6.095004 5.701096 8.219776 7.995153 3.393659 3.880440 2.152414 3.399594 1.082334 2.150342 10.025633 10.357152 10.953325 12.453866 11.534399 12.362361 12.490666 11.384462 7.938587 6.806235 5.540086 8.349536 7.849457 4.963275 2.497702 4.292615 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3271691 0.0864868 0.0820142 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1222 RedAO= T EigKep= 1.08D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.24D-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= 1352 1352 1352 1352 1352 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94822332971 -2045.03354976869 -0.085326438979 -2045.03326335695 0.000286411738 -2045.03415605621 -0.000892699260 -2045.03420051644 -0.000044460226 -2045.03421507855 -0.000014562107 -2045.03421671263 -0.000001634077 -2045.03421680873 -0.000000096106 -2045.03421683016 -0.000000021426 -2045.03421683194 -0.000000001782 -2045.03421683161 0.000000000330 -2045.03421683126 0.000000000350 -2045.03421683 12 2.037831352252e+03 -1.040707935172e+04 3.524781991053e+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. PT60827.400S Mon Jul 19 06:31:30 2021 GINC-DEPAZ07 PAULAPLA 19-Jul-2021 0 Single Point difenoconazole_RS CONF48 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0342168 RMSD=6.278e-09 Dipole=1.6478903,0.9160708,-0.5720686 Quadrupole=1.5635384,-4.7799859,3.2164475,-2.2627839,-2.5974855,-3.4684205 PG=C01 [X(C19H17Cl2N3O3)] 0 1.9535439679 1.8573384742 2.6474285162 0 -6.5523812189 -1.8651766992 -1.0508167287 0 3.7414151261 -0.4818786825 -0.8566990621 0 4.197214701 0.8936890686 0.8768019008 0 -2.1011031815 1.9621146195 -0.354187424 0 1.852538927 -1.9196992121 1.194083993 0 1.6775672922 -2.793004289 0.1674006413 0 -0.2784851697 -2.4440730469 1.2554323797 0 3.2142015772 0.0039813491 0.3558950655 0 4.4780234619 0.6087202345 -1.4365078795 0 3.0855288572 -1.1721723192 1.3539968736 0 5.0722139778 1.2805312747 -0.1909189354 0 1.8529484318 0.6827487935 0.1375981639 0 5.4786448185 0.0656823014 -2.4336910948 0 1.2036600818 1.463226332 1.1004031751 0 1.130680663 0.3592576676 -1.0178327201 0 -0.1083349619 1.897363411 0.9267510806 0 -0.1763091817 0.7790335006 -1.2131000133 0 -0.7976467849 1.5341716083 -0.2223355776 0 0.6700967103 -1.7196648175 1.8203244637 0 0.3909898726 -3.0826686507 0.2523020511 0 -3.0940024632 1.0101581647 -0.5221815886 0 -2.9767055749 -0.2991087057 -0.0553067578 0 -4.2649215121 1.443703593 -1.1400706455 0 -4.042449228 -1.1810097392 -0.2214899128 0 -5.3299763229 0.5633187379 -1.2994466617 0 -5.2089511278 -0.7459388434 -0.8409519835 0 3.7724591875 1.2911253352 -1.9287355304 0 3.1053167547 -0.7598851798 2.3612973284 0 3.9348061535 -1.8377787075 1.2097226016 0 6.078206996 0.9080213145 0.0270198984 0 5.094667637 2.3701478871 -0.2680825858 0 6.0713983875 0.8817892529 -2.8558047268 0 6.1511464777 -0.6439650769 -1.9462847337 0 4.9658701272 -0.4448299259 -3.2509822491 0 1.6091922265 -0.2722580973 -1.7542521375 0 -0.6079863517 2.4781294214 1.6899984457 0 -0.7272379614 0.4957477938 -2.1008773959 0 0.5587673681 -1.0481980768 2.6577000395 0 -0.0801515456 -3.7787390122 -0.4245932822 0 -2.0745261648 -0.6485770186 0.431340127 0 -4.3299298885 2.4669690374 -1.4884212175 0 -3.9599317764 -2.1981151056 0.1393015429 0 -6.243982664 0.8888599275 -1.7790947397