Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_Z CONF10 gas EM64L-G16RevC.01 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 84 84 612 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20ClN3O)] C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609361/Gau-19387.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609361/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF10/opt-b #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 triticonazole_Z CONF10 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 35 16 14 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7268 1.4014 0.9619 1.3361 1.4372 1.3404 1.3105 1.3093 1.3494 1.5569 1.534 1.5317 1.5233 1.5164 1.5404 1.5387 1.091 1.0926 1.5031 1.3352 1.0932 1.0929 1.0879 1.0914 1.0927 1.091 1.0913 1.0915 1.0913 1.091 1.4608 1.0868 1.3976 1.3985 1.0783 1.3842 1.0786 1.3823 1.0832 1.0786 1.3852 1.0813 1.3856 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.5272 120.7385 109.6444 129.3535 102.7156 102.6129 101.8463 109.4013 114.0778 109.5783 113.0197 108.7106 114.1454 114.6226 104.7155 102.6381 110.9668 109.8805 105.8121 111.8122 110.3894 112.4066 110.3757 106.1145 108.3048 122.2277 129.4259 105.4887 111.6029 111.148 110.6321 111.4477 106.6085 112.439 106.5553 109.0226 111.4814 109.3227 107.874 112.8717 109.8822 111.7621 107.065 108.147 106.8263 111.2243 110.4028 112.738 107.3943 108.0541 106.7803 129.8636 116.7761 113.3594 125.011 117.7571 117.2272 110.1777 123.1317 126.69 121.3957 120.6805 117.9038 122.0609 119.1999 118.739 114.8449 121.8146 123.3401 119.7815 120.1044 120.1117 119.1791 120.4709 120.3493 119.8075 119.8476 120.3428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -73.4747 44.5078 164.9805 175.1989 0.5671 -98.6304 23.7876 139.9669 74.8267 -162.7553 -46.576 -0.7212 179.5398 -174.7522 5.5089 -0.2491 179.5469 0.5229 -179.7497 -0.1663 -179.9588 163.9602 39.3189 -78.0126 48.0558 -76.5856 166.083 -73.942 161.4166 44.0852 -35.1462 -157.8339 84.2809 80.6288 -42.0589 -159.944 -157.9689 79.3434 -38.5418 52.7867 172.2088 -69.3791 -58.0838 61.3383 179.7504 177.9531 -62.6249 55.7872 57.6319 176.7503 -63.9181 173.364 -67.5175 51.8141 -64.745 54.3735 173.7051 -154.138 23.7197 -29.8116 148.0461 88.2898 -93.8525 -70.7058 169.7028 50.5255 165.683 46.0915 -73.0858 52.87 -66.7214 174.1013 17.3824 -102.8164 138.3148 139.6911 19.4922 -99.3766 -102.0537 137.7475 18.8787 8.1008 128.9358 -112.6358 -169.5529 -48.718 69.7104 -179.2375 1.1344 -1.8709 178.501 -12.7746 168.0324 166.8638 -12.3292 179.675 -1.9844 -1.1281 177.2125 -179.5638 0.6294 1.1795 -178.6273 0.2724 179.7177 -178.1128 1.3325 -0.3636 179.9501 179.4441 -0.2422 -179.9446 0.5915 0.6101 -178.8538 179.9901 -0.5462 -0.3232 179.1405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 634 A 612 A 969 634 1950.7253028381 42 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= 612 RedAO= T EigKep= 1.17D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.95D-07 NBFU= 608 Berny optimization. local minimum Step number 26 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00329 0.00358 0.00461 0.00594 0.00800 0.01043 0.01224 0.01247 0.01768 0.01868 0.02051 0.02176 0.02207 0.02220 0.02266 0.02281 0.02290 0.02291 0.02304 0.02566 0.02615 0.02711 0.03140 0.03293 0.04338 0.04490 0.04697 0.04922 0.05109 0.05315 0.05375 0.05443 0.05548 0.05642 0.05696 0.05872 0.06291 0.07082 0.07232 0.07527 0.08084 0.08549 0.08969 0.09593 0.10245 0.11313 0.12868 0.14520 0.15252 0.15707 0.15821 0.15968 0.15990 0.15998 0.16000 0.16003 0.16011 0.16019 0.16056 0.16059 0.16087 0.16280 0.16875 0.20192 0.20587 0.22003 0.22737 0.23135 0.23245 0.23856 0.24988 0.24999 0.25319 0.26428 0.27518 0.27878 0.28545 0.29432 0.30086 0.30533 0.30831 0.33842 0.34338 0.34354 0.34460 0.34539 0.34590 0.34651 0.34666 0.34669 0.34687 0.34711 0.34846 0.34967 0.35136 0.35623 0.35783 0.35854 0.35884 0.36180 0.36630 0.36902 0.38037 0.39608 0.41330 0.42472 0.43042 0.46233 0.46851 0.48045 0.48344 0.48790 0.49425 0.53355 0.54872 0.55255 0.59777 0.61657 0.67361 -5.62096554e-08 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 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 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 D116 D117 D118 D119 3.32388 2.69985 1.82043 2.56867 2.74236 2.55308 2.49869 2.49915 2.57525 2.96839 2.91910 2.91267 2.89504 2.88856 2.93130 2.91868 2.06432 2.06713 2.85836 2.53395 2.06892 2.06727 2.05442 2.06092 2.06746 2.06569 2.06449 2.06710 2.06684 2.06459 2.76762 2.05393 2.65727 2.65977 2.03691 2.62820 2.04014 2.62535 2.04983 2.03926 2.62949 2.04582 2.62952 2.04557 1.89394 2.10743 1.91080 2.25724 1.79034 1.79322 1.77078 1.90310 1.99504 1.92125 1.97373 1.89645 1.98713 1.99042 1.80471 1.80412 1.94084 1.94115 1.83820 1.95138 1.92088 1.96586 1.92457 1.86388 1.89932 2.11938 2.26422 1.83667 1.92466 1.96540 1.92388 1.95120 1.86310 1.96901 1.85666 1.89651 1.94471 1.89135 1.90434 1.96074 1.91730 1.93466 1.87919 1.88742 1.88195 1.93350 1.92118 1.96384 1.88002 1.89177 1.87052 2.28132 2.02115 1.97880 2.18347 2.04971 2.04997 1.92495 2.13828 2.21984 2.11757 2.10400 2.06155 2.12647 2.07970 2.07687 2.00541 2.12429 2.15349 2.08595 2.10378 2.09345 2.07777 2.10801 2.09741 2.08674 2.08784 2.10860 -1.35639 0.70833 2.81864 3.03082 0.01052 -1.75456 0.38272 2.43089 1.23903 -2.90687 -0.85870 -0.01048 3.11544 -3.01724 0.10869 -0.00752 3.13209 0.00543 -3.11958 0.00152 -3.13805 2.82036 0.65160 -1.43268 0.79338 -1.37538 2.82352 -1.33276 2.78167 0.69738 -0.66743 -2.80797 1.40679 1.34618 -0.79435 -2.86278 -2.81219 1.33046 -0.73797 0.91292 3.00420 -1.20090 -1.01534 1.07594 -3.12916 3.09771 -1.09419 0.98389 0.98966 3.06711 -1.13109 3.00438 -1.20136 0.88363 -1.14012 0.93732 3.02231 -2.57498 0.58954 -0.40838 2.75614 1.67570 -1.44297 -1.22103 2.97503 0.87967 2.92289 0.83576 -1.25960 0.92234 -1.16479 3.02304 0.42694 -1.64755 2.55665 2.55814 0.48366 -1.59534 -1.64482 2.56388 0.48489 -0.00447 2.07054 -2.14335 3.11169 -1.09649 0.97281 3.06647 -0.00347 -0.04691 -3.11685 0.25347 -2.87860 -2.95840 0.19272 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0.00001 -0.00002 0.00003 0.00008 0.00005 0.00003 -0.00000 0.00005 -0.00004 -0.00007 -0.00001 0.00001 -0.00019 0.00008 -0.00012 -0.00015 0.00000 0.00004 0.00020 0.00014 0.00015 -0.00002 -0.00000 -0.00014 -0.00013 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00004 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 0.00006 -0.00004 -0.00000 -0.00001 0.00006 -0.00004 -0.00001 -0.00002 0.00005 -0.00004 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00005 -0.00000 -0.00002 0.00002 -0.00000 -0.00004 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00004 -0.00001 -0.00000 0.00000 0.00006 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00030 0.00028 0.00021 -0.00015 0.00001 0.00021 0.00017 0.00022 0.00001 -0.00002 0.00002 0.00009 -0.00005 0.00027 0.00012 -0.00011 0.00001 -0.00015 0.00001 0.00016 0.00004 0.00004 0.00007 0.00011 0.00009 0.00012 0.00015 0.00005 0.00008 0.00012 -0.00004 -0.00000 -0.00005 -0.00004 -0.00001 -0.00006 -0.00009 -0.00006 -0.00011 0.00003 0.00002 0.00002 0.00007 0.00006 0.00006 0.00011 0.00010 0.00010 -0.00009 -0.00009 -0.00010 -0.00008 -0.00009 -0.00009 -0.00014 -0.00015 -0.00015 -0.00013 -0.00000 -0.00009 0.00003 -0.00007 0.00006 0.00000 0.00006 -0.00001 -0.00009 -0.00003 -0.00010 -0.00007 -0.00001 -0.00008 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00007 0.00002 0.00006 -0.00007 -0.00012 -0.00009 -0.00017 -0.00015 -0.00002 0.00000 0.00052 0.00057 0.00050 0.00055 0.00007 0.00015 0.00001 0.00010 -0.00010 -0.00005 -0.00005 -0.00000 0.00002 0.00002 -0.00005 -0.00006 0.00004 0.00002 -0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00002 3.32386 2.69984 1.82043 2.56870 2.74236 2.55308 2.49869 2.49916 2.57527 2.96842 2.91910 2.91266 2.89505 2.88855 2.93133 2.91865 2.06433 2.06712 2.85836 2.53395 2.06892 2.06727 2.05442 2.06092 2.06746 2.06569 2.06449 2.06710 2.06684 2.06458 2.76761 2.05393 2.65727 2.65977 2.03691 2.62820 2.04014 2.62534 2.04983 2.03926 2.62949 2.04583 2.62952 2.04558 1.89393 2.10744 1.91077 2.25723 1.79037 1.79323 1.77076 1.90312 1.99510 1.92121 1.97373 1.89644 1.98719 1.99038 1.80470 1.80409 1.94089 1.94111 1.83820 1.95136 1.92088 1.96584 1.92455 1.86393 1.89931 2.11935 2.26424 1.83667 1.92462 1.96540 1.92388 1.95122 1.86312 1.96900 1.85662 1.89650 1.94470 1.89135 1.90440 1.96073 1.91731 1.93465 1.87920 1.88743 1.88195 1.93350 1.92117 1.96385 1.88003 1.89178 1.87052 2.28131 2.02114 1.97882 2.18347 2.04971 2.04997 1.92496 2.13826 2.21984 2.11757 2.10400 2.06155 2.12646 2.07971 2.07687 2.00538 2.12430 2.15350 2.08595 2.10379 2.09344 2.07778 2.10801 2.09740 2.08675 2.08785 2.10859 -1.35610 0.70860 2.81885 3.03067 0.01053 -1.75435 0.38290 2.43111 1.23905 -2.90689 -0.85868 -0.01039 3.11539 -3.01697 0.10881 -0.00762 3.13211 0.00529 -3.11957 0.00169 -3.13801 2.82040 0.65168 -1.43258 0.79347 -1.37526 2.82367 -1.33271 2.78175 0.69750 -0.66747 -2.80797 1.40674 1.34614 -0.79436 -2.86284 -2.81228 1.33040 -0.73808 0.91294 3.00422 -1.20088 -1.01528 1.07600 -3.12910 3.09782 -1.09409 0.98400 0.98957 3.06701 -1.13119 3.00430 -1.20145 0.88354 -1.14027 0.93717 3.02216 -2.57511 0.58954 -0.40847 2.75617 1.67563 -1.44291 -1.22103 2.97509 0.87966 2.92280 0.83573 -1.25970 0.92227 -1.16480 3.02296 0.42692 -1.64754 2.55665 2.55810 0.48364 -1.59536 -1.64483 2.56389 0.48490 -0.00440 2.07056 -2.14329 3.11162 -1.09661 0.97273 3.06630 -0.00362 -0.04693 -3.11685 0.25399 -2.87803 -2.95790 0.19327 -3.13048 0.02377 0.00154 -3.12739 3.12377 0.00057 -0.00900 -3.13219 0.00571 -3.13660 3.13494 -0.00737 0.00901 -3.13248 3.13223 -0.00926 3.13677 -0.00581 -0.00411 3.13649 3.13919 -0.00141 -0.00251 3.14007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001708 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.550486e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7589 1.4287 0.9633 1.3593 1.4512 1.351 1.3222 1.3225 1.3628 1.5708 1.5447 1.5413 1.532 1.5286 1.5512 1.5445 1.0924 1.0939 1.5126 1.3409 1.0948 1.094 1.0872 1.0906 1.0941 1.0931 1.0925 1.0939 1.0937 1.0925 1.4646 1.0869 1.4062 1.4075 1.0779 1.3908 1.0796 1.3893 1.0847 1.0791 1.3915 1.0826 1.3915 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.5148 120.747 109.4806 129.3301 102.5791 102.7437 101.4584 109.0395 114.3072 110.0793 113.0866 108.6586 113.854 114.0425 103.4024 103.3682 111.2018 111.2198 105.321 111.8057 110.0584 112.6356 110.2696 106.7925 108.8228 121.4314 129.73 105.2336 110.2751 112.6089 110.2303 111.7957 106.7475 112.8159 106.3787 108.662 111.4234 108.3662 109.1108 112.3422 109.8533 110.8481 107.6698 108.141 107.8275 110.7816 110.0753 112.5198 107.7175 108.3906 107.173 130.7102 115.8034 113.3771 125.1037 117.4397 117.4544 110.2915 122.5144 127.1872 121.3276 120.5504 118.1182 121.8379 119.1582 118.9957 114.9013 121.7127 123.3859 119.5163 120.5379 119.9458 119.0473 120.7802 120.1725 119.5616 119.6247 120.8137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -77.7156 40.584 161.4964 173.6534 0.6026 -100.5287 21.9285 139.2799 70.9914 -166.5515 -49.2 -0.6007 178.5016 -172.875 6.2273 -0.4307 179.4556 0.3112 -178.7386 0.0873 -179.7968 161.5946 37.3342 -82.0868 45.4571 -78.8032 161.7758 -76.3617 159.3779 39.9569 -38.241 -160.8847 80.6032 77.1307 -45.513 -164.0251 -161.1268 76.2296 -42.2826 52.3064 172.128 -68.8065 -58.1749 61.6467 -179.2878 177.4858 -62.6925 56.373 56.7035 175.7322 -64.8067 172.1384 -68.8329 50.6282 -65.3241 53.7046 173.1657 -147.5354 33.778 -23.3982 157.9152 96.0104 -82.6763 -69.9599 170.4566 50.4012 167.4692 47.8858 -72.1696 52.8462 -66.7373 173.2073 24.4618 -94.3975 146.4851 146.5708 27.7115 -91.406 -94.2411 146.8996 27.7821 -0.2562 118.6331 -122.8047 178.2866 -62.8241 55.7381 175.6958 -0.1989 -2.6877 -178.5824 14.5228 -164.9315 -169.5036 11.0421 -179.367 1.3538 0.0872 -179.192 178.984 0.0357 -0.5129 -179.4612 0.3256 -179.7151 179.6218 -0.4189 0.5137 -179.479 179.4637 -0.529 179.7253 -0.3312 -0.2342 179.7093 179.8625 -0.0809 -0.1448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0516581865 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.768249 0.000000 8.532602 2.896511 0.000000 7.914703 4.016086 1.336077 0.000000 8.260147 4.234021 2.172932 2.241428 0.000000 9.173214 2.484505 3.823950 4.572622 5.808553 0.000000 8.410374 1.401360 2.475583 3.342196 4.303731 1.556920 0.000000 8.641432 3.682117 4.158135 4.472267 6.167303 1.534043 2.399561 0.000000 6.958757 2.456406 2.880194 3.196147 4.362848 2.399270 1.516380 2.421182 0.000000 7.122631 3.680787 3.843989 3.871081 5.523340 2.450931 2.447561 1.538654 1.503133 0.000000 9.080011 2.330984 1.437174 2.411111 3.573973 2.552126 1.540442 3.049149 2.502210 3.213007 0.000000 9.110808 2.866512 4.994444 5.773295 6.749317 1.531722 2.520819 2.504840 3.005458 3.108474 3.878035 0.000000 10.666327 3.187012 4.354267 5.248778 6.415941 1.523313 2.584504 2.549783 3.784922 3.808243 2.929184 2.482668 0.000000 5.985487 2.858850 3.182487 3.351865 3.975537 3.618828 2.498357 3.728147 1.335239 2.567399 3.342055 3.934082 4.982970 0.000000 4.527085 4.291875 4.329366 4.123802 4.704344 4.856292 3.907249 4.658361 2.533191 3.226605 4.668172 5.019400 6.295864 1.460766 0.000000 8.711670 3.090822 1.340396 2.187665 1.309301 4.732411 3.255032 5.304498 3.685389 4.905580 2.511012 5.688361 5.220891 3.583024 4.661432 0.000000 3.984941 5.324563 5.063680 4.582548 5.600763 5.317217 4.638447 4.708820 3.130046 3.172750 5.306220 5.540777 6.775648 2.535696 1.397599 5.633095 0.000000 3.979324 4.963353 5.142724 4.986783 4.988114 5.978533 4.917628 5.967958 3.724556 4.588988 5.674065 5.976573 7.387315 2.447973 1.398523 5.133262 2.386978 0.000000 7.743395 4.619453 2.067164 1.310454 1.349362 5.656955 4.268086 5.675992 4.046726 4.924118 3.445623 6.727722 6.358349 3.788087 4.340321 2.075240 4.936072 4.866759 0.000000 2.697905 6.625329 6.311933 5.711497 6.568580 6.666564 6.011329 6.001287 4.505612 4.477076 6.660676 6.784443 8.138000 3.794357 2.425867 6.780236 1.384185 2.759338 5.883330 0.000000 2.698725 6.337743 6.377599 6.045031 6.053102 7.209535 6.232062 7.040526 4.942271 5.579938 6.960469 7.147983 8.657771 3.739345 2.432900 6.369763 2.772738 1.382310 5.827387 2.403726 0.000000 1.726776 7.053045 6.880142 6.355063 6.766177 7.498569 6.689278 7.046715 5.250961 5.525801 7.380611 7.492833 8.982017 4.258963 2.800318 7.097545 2.395744 2.387084 6.278232 1.385236 1.385575 0.000000 8.991333 4.526539 5.248811 5.528645 7.244431 2.187993 3.362994 1.091002 3.300654 2.199430 4.111742 2.637002 2.982141 4.530890 5.303738 6.381608 5.193902 6.604919 6.732069 6.382270 7.583720 7.478924 0.000000 9.199075 4.185009 4.021331 4.218462 6.112074 2.171385 2.837575 1.092586 3.025155 2.175281 2.909370 3.435598 2.659026 4.325835 5.260607 5.285804 5.233737 6.601740 5.505717 6.515242 7.666051 7.621496 1.745204 0.000000 6.617991 4.297040 4.818498 4.809138 6.333659 3.072903 3.249891 2.191137 2.147672 1.093189 4.236908 3.233888 4.496311 2.864532 3.152038 5.776098 2.883768 4.451749 5.754727 4.039372 5.284169 5.105832 2.381812 3.002131 0.000000 6.936459 4.434396 3.858357 3.523618 5.430764 3.315360 3.145511 2.185237 2.157594 1.092902 3.465098 4.166406 4.496867 2.989559 3.384987 5.008025 3.025252 4.779888 4.592278 4.243606 5.641317 5.414169 2.812159 2.337517 1.752852 0.000000 9.237005 3.290591 2.034694 2.473819 4.174061 2.706802 2.187200 2.693831 2.818118 3.013371 1.087890 4.193484 2.986986 3.831538 4.999304 3.312262 5.363198 6.153813 3.715942 6.698284 7.352084 7.581449 3.720817 2.202063 4.100613 3.022176 0.000000 10.095016 2.493875 2.068592 3.213619 3.971428 2.889320 2.162561 3.695180 3.443684 4.153263 1.091384 4.157216 2.726342 4.251379 5.639193 2.766457 6.358685 6.555602 4.095738 7.715840 7.880809 8.386175 4.669747 3.494397 5.147065 4.480863 1.761662 0.000000 8.137675 3.059557 5.128739 5.764995 6.687109 2.200271 2.738708 2.768980 2.677580 2.824717 4.236242 1.092697 3.460791 3.361142 4.240243 5.765038 4.744909 5.138653 6.624944 5.909103 6.233048 6.558001 2.888810 3.825738 2.659594 3.915973 4.580657 4.717946 0.000000 9.711507 3.923885 5.908252 6.622558 7.757400 2.161710 3.471384 2.749553 3.877875 3.611892 4.696652 1.090966 2.737117 4.871670 5.838755 6.692261 6.179379 6.843552 7.655462 7.365014 7.934848 8.157148 2.443166 3.631578 3.584279 4.619061 4.833065 4.927122 1.756089 0.000000 9.679842 2.669459 5.235188 6.194042 6.850869 2.185503 2.855688 3.471321 3.617463 4.042977 4.166171 1.091251 2.710156 4.361971 5.533050 5.715032 6.252945 6.314385 7.038775 7.486301 7.538574 8.051089 3.680378 4.299565 4.215334 5.092092 4.685072 4.223555 1.768496 1.752221 0.000000 11.115998 2.931867 4.494859 5.582830 6.386557 2.171565 2.833427 3.496356 4.230483 4.573644 3.173887 2.772655 1.091493 5.264802 6.659084 5.112481 7.325101 7.607940 6.555363 8.691167 8.932717 9.408775 3.967567 3.676924 5.242676 5.319993 3.532093 2.677871 3.771821 3.161797 2.551684 0.000000 11.237206 4.128775 5.403734 6.220683 7.487207 2.161124 3.523644 2.864149 4.543570 4.296284 3.971733 2.675586 1.091287 5.777838 7.004662 6.305451 7.365996 8.130332 7.373946 8.689659 9.350993 9.592508 2.890309 3.001957 4.817328 5.003656 3.886325 3.793805 3.710259 2.474588 2.957578 1.759100 0.000000 10.967628 3.669502 4.068949 4.869604 6.187091 2.189834 2.903897 2.779518 4.081495 4.029852 2.664609 3.457568 1.090963 5.304457 6.606835 5.042241 7.012637 7.751760 6.028762 8.382149 9.014235 9.286348 3.335416 2.442059 4.878338 4.478662 2.452959 2.367881 4.342089 3.716327 3.755983 1.766250 1.751724 0.000000 8.356095 0.961933 3.660626 4.649484 4.792225 2.758066 1.935407 3.912478 2.531569 3.754822 3.174851 2.629541 3.673339 2.707958 4.014662 3.779181 5.103092 4.565660 5.180126 6.334955 5.908793 6.671130 4.619979 4.615116 4.136426 4.625274 4.055071 3.437844 2.565705 3.707761 2.350786 3.436745 4.468509 4.334652 0.000000 6.449276 2.481574 3.031794 3.458062 3.451099 3.992342 2.652081 4.442857 2.066764 3.502476 3.391264 4.258377 5.197397 1.086807 2.138673 3.025548 3.432974 2.565421 3.634602 4.558147 3.944742 4.757032 5.301556 5.002122 3.870413 3.959392 4.129979 4.122168 3.785249 5.294713 4.424941 5.259931 6.082246 5.535845 2.326235 0.000000 9.346801 2.805610 2.130580 3.214102 2.136377 4.803547 3.392696 5.656176 4.109368 5.421540 2.850330 5.606960 5.138490 4.025372 5.213120 1.078306 6.314900 5.573157 3.132619 7.480798 6.862985 7.716605 6.694567 5.724689 6.249953 5.702498 3.818437 2.767506 5.766461 6.629505 5.428334 4.807394 6.221084 5.072122 3.491054 3.283929 0.000000 4.813603 5.323130 4.910575 4.374827 5.791547 4.860417 4.389825 3.996041 2.914456 2.494066 4.968152 5.238264 6.266028 2.799224 2.157551 5.712644 1.078602 3.377588 4.976392 2.115833 3.850439 3.359429 4.425762 4.425872 2.246811 2.138947 4.825963 6.041437 4.558610 5.767404 6.079577 6.944026 6.786718 6.425312 5.215525 3.834569 6.442975 0.000000 4.825602 4.622166 5.040591 5.099961 4.674947 6.055898 4.876823 6.308363 3.951267 5.073882 5.629238 6.003692 7.374077 2.630312 2.146443 4.779132 3.372575 1.083183 4.851495 3.842404 2.126952 3.363447 7.009056 6.954021 5.048537 5.386010 6.276860 6.384736 5.235819 6.952201 6.156533 7.438620 8.174750 7.775802 4.191573 2.285593 5.049239 4.282905 0.000000 7.457342 5.628595 3.106526 2.090711 2.141055 6.553175 5.212003 6.399800 4.785221 5.515755 4.429158 7.611356 7.312201 4.412332 4.649425 3.116355 5.052559 5.074772 1.078638 5.796433 5.818818 6.146810 7.415109 6.193397 6.268898 5.021165 4.555724 5.122063 7.429476 8.511981 7.988452 7.575202 8.296265 6.949530 6.125935 4.356535 4.144688 5.129269 5.174985 0.000000 2.842390 7.457006 7.012632 6.303000 7.372637 7.213861 6.706540 6.352282 5.194044 4.880106 7.297341 7.368581 8.658976 4.673639 3.402483 7.598613 2.141608 3.840533 6.553093 1.081262 3.383156 2.142630 6.618496 6.794130 4.374551 4.500772 7.191685 8.374921 6.518041 7.835516 8.161894 9.308122 9.132533 8.854541 7.202439 5.521344 8.355332 2.431459 4.923544 6.379654 0.000000 2.847810 6.994676 7.116259 6.833780 6.540493 8.086423 7.052949 8.026333 5.855576 6.596897 7.777135 7.952447 9.510289 4.591610 3.409737 6.936730 3.853836 2.143663 6.463984 3.384595 1.081127 2.145326 8.579486 8.669361 6.305034 6.694788 8.248357 8.641546 7.030166 8.765440 8.242560 9.702799 10.225308 9.894936 6.522238 4.602252 7.349656 4.931407 2.451434 6.417253 4.277379 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4293469 0.1494248 0.1250636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.866026 0.000000 8.349092 2.902594 0.000000 7.657437 4.063588 1.359279 0.000000 7.889900 4.221309 2.193975 2.263379 0.000000 9.348707 2.514707 3.866740 4.653745 5.848740 0.000000 8.466922 1.428700 2.501581 3.401312 4.323831 1.570803 0.000000 8.750580 3.712493 4.245375 4.597743 6.242078 1.544723 2.411982 0.000000 7.017953 2.481358 2.937881 3.299887 4.389788 2.431915 1.528559 2.429211 0.000000 7.210438 3.695571 4.017105 4.120361 5.661066 2.456103 2.473121 1.544500 1.512579 0.000000 8.998974 2.339808 1.451192 2.443471 3.607161 2.576041 1.551179 3.118922 2.541466 3.349689 0.000000 9.491002 2.861687 5.031134 5.874006 6.768990 1.541318 2.534307 2.529162 3.063238 3.084518 3.893354 0.000000 10.801068 3.243495 4.369469 5.280496 6.451455 1.531990 2.606827 2.566920 3.817673 3.833867 2.928515 2.496706 0.000000 6.028262 2.902622 3.082831 3.266767 3.823757 3.687592 2.504440 3.749628 1.340907 2.584317 3.279963 4.097742 5.032291 0.000000 4.566374 4.339029 4.202901 3.982769 4.474837 4.953055 3.922945 4.704503 2.550437 3.263807 4.600956 5.245132 6.365227 1.464560 0.000000 8.459848 3.057261 1.351031 2.213092 1.322491 4.754118 3.259625 5.363620 3.698269 5.016985 2.533073 5.678789 5.245425 3.443688 4.480594 0.000000 4.022268 5.325836 5.257551 4.892498 5.747826 5.366623 4.682010 4.767813 3.162460 3.223722 5.450943 5.561987 6.840956 2.547708 1.406169 5.742081 0.000000 4.017960 5.068830 4.653138 4.335832 4.223723 6.136714 4.915055 6.019983 3.737926 4.628915 5.391438 6.431652 7.475440 2.454745 1.407491 4.578744 2.404850 0.000000 7.369530 4.646796 2.092568 1.322248 1.362765 5.727066 4.314575 5.784377 4.120623 5.132201 3.482582 6.805737 6.396707 3.667543 4.134798 2.097911 5.206464 4.039859 0.000000 2.728548 6.647350 6.413758 5.883400 6.599635 6.749308 6.056831 6.076073 4.542536 4.537586 6.750024 6.897988 8.221932 3.810970 2.438283 6.804598 1.390785 2.778863 6.008271 0.000000 2.729418 6.443673 5.923349 5.423121 5.314393 7.380794 6.240405 7.107015 4.964164 5.630322 6.700384 7.623213 8.759932 3.751765 2.444201 5.848699 2.789501 1.389273 5.021188 2.419925 0.000000 1.758924 7.115936 6.687557 6.101402 6.406001 7.632567 6.713324 7.119285 5.277665 5.580766 7.280781 7.813315 9.077831 4.269635 2.807455 6.840153 2.403607 2.396562 5.919096 1.391467 1.391482 0.000000 9.236920 4.566389 5.335830 5.662669 7.327193 2.198438 3.386515 1.092392 3.344152 2.208507 4.170330 2.686140 2.973734 4.619283 5.440698 6.442029 5.283170 6.811829 6.853804 6.517545 7.815798 7.677523 0.000000 9.122973 4.193189 4.051631 4.256431 6.137227 2.177572 2.809076 1.093876 2.964957 2.180058 2.938740 3.465465 2.693099 4.230295 5.165846 5.308884 5.264299 6.407257 5.538375 6.522983 7.480088 7.518921 1.755089 0.000000 6.963474 4.202375 4.966671 5.090294 6.456632 2.991210 3.202830 2.180836 2.152165 1.094825 4.321604 3.082676 4.436114 2.950232 3.351839 5.840944 3.006778 4.756615 5.995338 4.240709 5.628220 5.405284 2.394513 3.029255 0.000000 6.778873 4.526163 4.178026 3.921446 5.701711 3.373484 3.245745 2.209369 2.171036 1.093952 3.738735 4.158728 4.597356 2.936159 3.264919 5.260640 3.009984 4.566299 4.933287 4.174049 5.411280 5.238326 2.788715 2.394493 1.756591 0.000000 9.123231 3.305395 2.043923 2.491511 4.207393 2.741009 2.195445 2.792217 2.858875 3.196541 1.087154 4.234581 2.977407 3.756625 4.915786 3.336668 5.551082 5.807652 3.746025 6.814671 7.024260 7.453559 3.802071 2.258707 4.260978 3.358027 0.000000 10.014439 2.474663 2.075623 3.238440 4.010332 2.890262 2.159080 3.756851 3.467529 4.263189 1.090594 4.124284 2.716590 4.192126 5.573553 2.793786 6.477466 6.294811 4.131629 7.789482 7.635950 8.287923 4.710080 3.555190 5.180199 4.743592 1.774161 0.000000 8.587546 3.023025 5.168209 5.883089 6.696502 2.203326 2.736871 2.787185 2.730162 2.777688 4.252156 1.094050 3.472020 3.554902 4.516925 5.740850 4.742688 5.712742 6.711421 6.027185 6.824856 6.947371 2.953778 3.838257 2.481480 3.858893 4.629835 4.682711 0.000000 10.143544 3.926071 5.955142 6.733528 7.788176 2.171393 3.488126 2.777212 3.933470 3.584065 4.721999 1.093116 2.750906 5.034978 6.078115 6.694255 6.201963 7.333394 7.744734 7.492138 8.460467 8.518419 2.493909 3.685856 3.435608 4.591505 4.888197 4.907494 1.765743 0.000000 10.077849 2.638111 5.218883 6.242221 6.820536 2.183513 2.849059 3.487602 3.662843 4.015705 4.133153 1.092483 2.713935 4.522609 5.758350 5.653765 6.257845 6.804166 7.065887 7.588452 8.050374 8.383168 3.723710 4.316475 4.057722 5.092204 4.675946 4.131855 1.770523 1.766251 0.000000 11.262407 2.976997 4.458438 5.566289 6.376804 2.175475 2.841778 3.510577 4.257866 4.590237 3.122944 2.784783 1.093863 5.316607 6.732001 5.090228 7.373100 7.722725 6.546566 8.763697 9.061764 9.513622 3.969009 3.697173 5.159437 5.417149 3.472394 2.594838 3.778936 3.178526 2.553160 0.000000 11.437212 4.171043 5.431829 6.273206 7.529097 2.166455 3.544096 2.887249 4.579029 4.312090 3.985032 2.678493 1.093725 5.846919 7.106836 6.332821 7.426095 8.296979 7.428267 8.786655 9.538509 9.744617 2.882437 3.071253 4.744419 5.078435 3.905322 3.793745 3.715162 2.477463 2.955863 1.766621 0.000000 10.979499 3.745535 4.095309 4.884114 6.247624 2.196069 2.929575 2.784288 4.099227 4.068897 2.680145 3.471103 1.092532 5.301790 6.604043 5.102973 7.090981 7.672028 6.065209 8.445941 8.941041 9.273232 3.300225 2.459994 4.853977 4.613449 2.434058 2.419195 4.351439 3.727706 3.760481 1.773201 1.759399 0.000000 8.499763 0.963330 3.643100 4.674568 4.723698 2.820652 1.960429 3.944371 2.530495 3.721712 3.179779 2.679737 3.777636 2.765296 4.080405 3.698796 5.014190 4.817831 5.167848 6.299410 6.146366 6.773857 4.680124 4.621816 3.983591 4.631626 4.071603 3.423859 2.555243 3.761790 2.411410 3.551236 4.562926 4.438184 0.000000 6.490238 2.530809 2.774111 3.207706 3.123265 4.050625 2.631365 4.446982 2.061103 3.509912 3.228361 4.442349 5.228168 1.086891 2.142305 2.718534 3.448166 2.565814 3.338084 4.576525 3.953119 4.766600 5.377809 4.874541 3.928459 3.921345 3.951661 3.969163 4.006243 5.477818 4.619890 5.298865 6.139596 5.498948 2.443343 0.000000 9.118484 2.719478 2.133691 3.237150 2.152678 4.786542 3.362505 5.674530 4.074783 5.463300 2.860251 5.531737 5.152594 3.876017 5.031276 1.077887 6.330647 5.133641 3.155981 7.438749 6.443878 7.477872 6.708557 5.732280 6.207836 5.886988 3.836383 2.793858 5.661345 6.567202 5.301412 4.781216 6.228486 5.146862 3.352421 3.009248 0.000000 4.853410 5.270216 5.411677 5.128067 6.278398 4.829369 4.449673 4.046310 2.950377 2.543100 5.326207 4.983663 6.305593 2.810093 2.164745 6.086466 1.079596 3.395069 5.685215 2.124874 3.868723 3.370702 4.408329 4.605272 2.131783 2.351347 5.306889 6.342659 4.186687 5.482124 5.805256 6.944006 6.768800 6.586291 4.970756 3.851422 6.641219 0.000000 4.866581 4.770263 4.272893 4.099663 3.461392 6.234692 4.851229 6.344164 3.952221 5.099611 5.183604 6.577560 7.457505 2.634576 2.155314 3.909537 3.390695 1.084724 3.572462 3.863533 2.137219 3.376356 7.226485 6.687641 5.357582 5.139730 5.744385 5.971742 5.959155 7.563185 6.799232 7.566955 8.360657 7.633920 4.590650 2.282618 4.390142 4.300019 0.000000 7.003142 5.663484 3.132885 2.100706 2.154093 6.632336 5.264342 6.518551 4.870388 5.744724 4.467275 7.709258 7.351690 4.305595 4.440861 3.139305 5.381447 4.147479 1.079129 5.962839 4.866493 5.728024 7.553569 6.227020 6.564122 5.372766 4.587279 5.157983 7.543279 8.622540 8.034918 7.567441 8.355197 6.977872 6.122413 4.084338 4.169336 5.954180 3.764780 0.000000 2.861549 7.459756 7.279617 6.710961 7.603024 7.274475 6.770125 6.440139 5.242065 4.952451 7.501559 7.367467 8.745427 4.696559 3.419307 7.773147 2.153228 3.861430 6.931542 1.082602 3.397715 2.147590 6.726850 6.887626 4.519652 4.511191 7.462567 8.554156 6.482312 7.831827 8.139743 9.370294 9.208372 8.973452 7.095102 5.545963 8.418605 2.449758 4.946087 6.851200 0.000000 2.867040 7.133504 6.496790 5.978998 5.533163 8.287525 7.056224 8.093823 5.877870 6.646825 7.417922 8.538933 9.623341 4.608873 3.425136 6.239527 3.871953 2.154297 5.356497 3.399135 1.082470 2.149896 8.841892 8.433553 6.683626 6.428452 7.794610 8.300906 7.757046 9.417142 8.889922 9.856736 10.447272 9.782605 6.851478 4.616469 6.807761 4.951109 2.469123 5.082997 4.288325 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4389606 0.1506679 0.1234628 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= 628 628 628 628 628 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1936.6285310248 42 42 42 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 -0.0514648655 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1937.9329972718 42 42 42 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 -0.0516196249 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1939.2687581929 42 42 42 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 -0.0517242664 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1937.8698274098 42 42 42 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 -0.0516252327 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1938.8088687985 42 42 42 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 -0.0516849068 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1938.8231388486 42 42 42 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 -0.0516886136 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1939.1707418437 42 42 42 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 -0.0517292775 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1939.2682232571 42 42 42 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 -0.0517650637 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1939.4364220723 42 42 42 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 -0.0518442863 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1939.8483067853 42 42 42 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 -0.0519598203 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1941.9049215648 42 42 42 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 -0.0524956379 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1940.1117270115 42 42 42 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 -0.0520639954 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1939.0954693314 42 42 42 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 -0.0517137679 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1942.9962750502 42 42 42 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 -0.0524978145 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1941.0412323321 42 42 42 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 -0.0520574889 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1991.5009721505 42 42 42 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 -0.0547280580 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1953.2447850989 42 42 42 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 -0.0536455683 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1942.4280330914 42 42 42 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 -0.0522018261 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1944.7876851552 42 42 42 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 -0.0527716916 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1944.6222904992 42 42 42 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 -0.0526407659 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1945.1220795209 42 42 42 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 -0.0526895725 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1944.7967251835 42 42 42 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 -0.0526177487 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1944.8921639660 42 42 42 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 -0.0526408794 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1945.0001066809 42 42 42 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 -0.0526529820 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1944.9922491160 42 42 42 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 -0.0526483709 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= 612 RedAO= T EigKep= 1.08D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.47D-07 NBFU= 608 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= 627 627 627 627 627 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.22243441312 -1359.45207668063 -0.229642267511 -1359.77986134365 -0.327784663017 -1359.80154199523 -0.021680651575 -1359.81802059893 -0.016478603702 -1359.81882321921 -0.000802620283 -1359.81892241303 -0.000099193822 -1359.81893440485 -0.000011991814 -1359.81893486632 -0.000000461474 -1359.81893499539 -0.000000129069 -1359.81893500449 -0.000000009104 -1359.81893500598 -0.000000001488 -1359.81893500630 -0.000000000321 -1359.81893500615 0.000000000150 -1359.81893500615 0.000000000002 -1359.81893501 15 1.355443723180e+03 -7.087111393766e+03 2.421175090928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. 1.21064096e+00 -1.55920842e+00 9.37828546e-02 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 17 8 7 7 7 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 1 1 1 0.014574775 0.000451743 -0.001533336 -0.002861513 -0.004338201 0.012472254 -0.009908378 0.006152955 0.004521305 0.005232583 0.005583098 -0.017816948 0.006420126 -0.012015942 0.006965065 -0.003352675 0.003003009 -0.000292639 0.001186507 0.001695988 -0.009240431 -0.001558937 0.002944510 -0.005738149 0.002321162 0.000339261 -0.000157080 0.003377043 0.001144700 -0.003289261 -0.008369388 0.002052609 -0.002986602 0.000934241 0.004680041 0.003794235 -0.004688012 -0.000232403 -0.000644706 0.001972402 -0.002303858 0.001761894 -0.004373595 -0.000105582 0.001211752 -0.009584840 0.001479070 0.014074473 -0.002464217 0.002308104 -0.005816544 -0.000773379 -0.002525371 0.005313786 0.012763429 -0.010966415 -0.007095682 0.000884383 0.002127129 -0.004950844 0.001923795 -0.002144046 0.004703444 -0.006086309 -0.000128969 0.000571475 -0.000157905 0.001035074 0.000156337 -0.000471755 -0.000529993 -0.000279733 0.000778185 0.000358148 0.000563588 0.000401237 -0.000531161 -0.000639759 0.000822086 0.000137738 0.000339173 0.000720624 0.000194310 0.001597448 0.001160659 -0.000915487 -0.000214793 -0.000714596 0.001280700 -0.001003783 -0.000505442 -0.001451519 0.001197788 -0.000026652 -0.000752731 0.001685465 -0.000206303 0.001859236 -0.000367293 0.000013206 -0.000807113 -0.000970113 0.000444344 0.000364974 0.001736174 -0.001429783 -0.000173496 0.000258673 -0.000109357 0.001253647 -0.000240731 -0.000224072 0.000076632 -0.000053966 -0.000533405 -0.000424787 0.001032516 0.000391492 -0.000229675 -0.000392133 0.000975664 0.000276626 -0.000764476 0.001102570 -0.000222553 0.000532156 0.017816948 0.004331738 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.82238411654 -1359.82240312125 -0.000019004708 -1359.82240286536 0.000000255895 -1359.82240341196 -0.000000546604 -1359.82240342340 -0.000000011441 -1359.82240342656 -0.000000003159 -1359.82240342707 -0.000000000511 -1359.82240342692 0.000000000149 -1359.82240342698 -0.000000000061 -1359.82240342691 0.000000000078 -1359.82240343 10 1.354837688907e+03 -7.075192471250e+03 2.415592778170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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) PT247603.400S Sat Aug 14 22:02:30 2021 1.42582230e+00 -1.46078528e+00 1.00614354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1359.8224034 4.899E-9 9.753E-6 -0.7614815,-1.2352692,1.9967507,-4.1794567,0.9968821,-0.948509 C01 [X(C17H20Cl1N3O1)] -1.2635411 1.6036171 -0.0941396 -0.000012214 -0.000000492 0.000002113 0.000021833 -0.000012451 -0.000016900 -0.000021933 0.000020291 -0.000016312 0.000011521 0.000009558 0.000010852 0.000019672 0.000023196 0.000014275 0.000003677 -0.000001358 0.000000206 -0.000014879 0.000001875 0.000022616 0.000009217 0.000001117 0.000004736 0.000002609 0.000012651 -0.000001553 -0.000014943 -0.000013616 -0.000008267 -0.000007555 -0.000005329 0.000004650 -0.000004276 0.000014684 -0.000003288 -0.000010873 0.000007148 -0.000005553 0.000016614 -0.000018780 -0.000008090 -0.000019670 0.000004905 0.000008942 -0.000017841 -0.000014912 0.000011180 0.000007214 -0.000003682 -0.000001184 0.000013062 -0.000001936 -0.000003087 0.000009584 -0.000040442 -0.000026152 -0.000009282 -0.000006912 0.000008144 -0.000019792 0.000004251 -0.000002521 0.000014995 0.000003179 -0.000005049 0.000004006 0.000004290 0.000004516 0.000004685 -0.000006095 0.000004195 -0.000001252 0.000005063 0.000004423 -0.000005617 0.000003913 -0.000002987 0.000011644 -0.000003570 0.000003985 0.000001916 -0.000001279 0.000004782 0.000003180 -0.000000790 -0.000003690 0.000001160 -0.000000773 -0.000000901 -0.000000144 -0.000004342 -0.000004339 0.000003260 0.000000136 -0.000000503 0.000001221 0.000001907 0.000000278 0.000001466 0.000005577 0.000000767 -0.000006909 0.000006378 -0.000003453 -0.000005298 0.000004788 0.000006631 -0.000000740 0.000003358 -0.000005528 0.000005718 -0.000000981 0.000001233 0.000001390 0.000001261 0.000000090 -0.000000985 -0.000000767 0.000001140 0.000002815 0.000000317 -0.000001583 0.000001742 -0.000001335 0.000001186 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS19 PAULAPLA Optimization triticonazole_Z CONF10 gas EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triticonazole_Z CONF10 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 35 16 14 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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/triticonazole_Z/gas/CONF10/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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7589 1.4287 0.9633 1.3593 1.4512 1.351 1.3222 1.3225 1.3628 1.5708 1.5447 1.5413 1.532 1.5286 1.5512 1.5445 1.0924 1.0939 1.5126 1.3409 1.0948 1.094 1.0872 1.0906 1.0941 1.0931 1.0925 1.0939 1.0937 1.0925 1.4646 1.0869 1.4062 1.4075 1.0779 1.3908 1.0796 1.3893 1.0847 1.0791 1.3915 1.0826 1.3915 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 108.5148 120.747 109.4806 129.3301 102.5791 102.7437 101.4584 109.0395 114.3072 110.0793 113.0866 108.6586 113.854 114.0425 103.4024 103.3682 111.2018 111.2198 105.321 111.8057 110.0584 112.6356 110.2696 106.7925 108.8228 121.4314 129.73 105.2336 110.2751 112.6089 110.2303 111.7957 106.7475 112.8159 106.3787 108.662 111.4234 108.3662 109.1108 112.3422 109.8533 110.8481 107.6698 108.141 107.8275 110.7816 110.0753 112.5198 107.7175 108.3906 107.173 130.7102 115.8034 113.3771 125.1037 117.4397 117.4544 110.2915 122.5144 127.1872 121.3276 120.5504 118.1182 121.8379 119.1582 118.9957 114.9013 121.7127 123.3859 119.5163 120.5379 119.9458 119.0473 120.7802 120.1725 119.5616 119.6247 120.8137 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 D118 D119 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -77.7156 40.584 161.4964 173.6534 0.6026 -100.5287 21.9285 139.2799 70.9914 -166.5515 -49.2 -0.6007 178.5016 -172.875 6.2273 -0.4307 179.4556 0.3112 -178.7386 0.0873 -179.7968 161.5946 37.3342 -82.0868 45.4571 -78.8032 161.7758 -76.3617 159.3779 39.9569 -38.241 -160.8847 80.6032 77.1307 -45.513 -164.0251 -161.1268 76.2296 -42.2826 52.3064 172.128 -68.8065 -58.1749 61.6467 -179.2878 177.4858 -62.6925 56.373 56.7035 175.7322 -64.8067 172.1384 -68.8329 50.6282 -65.3241 53.7046 173.1657 -147.5354 33.778 -23.3982 157.9152 96.0104 -82.6763 -69.9599 170.4566 50.4012 167.4692 47.8858 -72.1696 52.8462 -66.7373 173.2073 24.4618 -94.3975 146.4851 146.5708 27.7115 -91.406 -94.2411 146.8996 27.7821 -0.2562 118.6331 -122.8047 178.2866 -62.8241 55.7381 175.6958 -0.1989 -2.6877 -178.5824 14.5228 -164.9315 -169.5036 11.0421 -179.367 1.3538 0.0872 -179.192 178.984 0.0357 -0.5129 -179.4612 0.3256 -179.7151 179.6218 -0.4189 0.5137 -179.479 179.4637 -0.529 179.7253 -0.3312 -0.2342 179.7093 179.8625 -0.0809 -0.1448 179.9118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00144 0.00302 0.00375 0.00401 0.00445 0.00525 0.00820 0.00973 0.01149 0.01244 0.01444 0.01722 0.01781 0.02138 0.02206 0.02301 0.02327 0.02386 0.02585 0.02665 0.02772 0.02931 0.03152 0.03449 0.03649 0.04069 0.04156 0.04297 0.04453 0.04538 0.04639 0.04703 0.04768 0.04915 0.05155 0.05785 0.05822 0.06226 0.06536 0.07017 0.07246 0.07277 0.08020 0.08164 0.08529 0.09426 0.10108 0.10762 0.11338 0.11571 0.11576 0.11869 0.11959 0.12321 0.12584 0.12692 0.13623 0.14125 0.14898 0.15089 0.15280 0.15898 0.16167 0.16507 0.17172 0.17534 0.17838 0.18470 0.19707 0.20007 0.20256 0.22205 0.22367 0.23432 0.23808 0.24436 0.25084 0.25438 0.25863 0.26856 0.27423 0.27766 0.29081 0.31091 0.31908 0.32255 0.32404 0.32781 0.33024 0.33118 0.33314 0.33363 0.33379 0.33664 0.34005 0.34092 0.34181 0.34461 0.34817 0.34989 0.35280 0.35590 0.35954 0.36142 0.36674 0.37287 0.37344 0.39467 0.41241 0.41372 0.41986 0.45453 0.46002 0.46089 0.47542 0.50372 0.51006 0.52604 0.59857 0.61551 Angle between quadratic step and forces= 71.82 degrees. 1 2 0.00046080 0.00000012 0.00000010 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 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 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 D116 D117 D118 D119 3.32388 2.69985 1.82043 2.56867 2.74236 2.55308 2.49869 2.49915 2.57525 2.96839 2.91910 2.91267 2.89504 2.88856 2.93130 2.91868 2.06432 2.06713 2.85836 2.53395 2.06892 2.06727 2.05442 2.06092 2.06746 2.06569 2.06449 2.06710 2.06684 2.06459 2.76762 2.05393 2.65727 2.65977 2.03691 2.62820 2.04014 2.62535 2.04983 2.03926 2.62949 2.04582 2.62952 2.04557 1.89394 2.10743 1.91080 2.25724 1.79034 1.79322 1.77078 1.90310 1.99504 1.92125 1.97373 1.89645 1.98713 1.99042 1.80471 1.80412 1.94084 1.94115 1.83820 1.95138 1.92088 1.96586 1.92457 1.86388 1.89932 2.11938 2.26422 1.83667 1.92466 1.96540 1.92388 1.95120 1.86310 1.96901 1.85666 1.89651 1.94471 1.89135 1.90434 1.96074 1.91730 1.93466 1.87919 1.88742 1.88195 1.93350 1.92118 1.96384 1.88002 1.89177 1.87052 2.28132 2.02115 1.97880 2.18347 2.04971 2.04997 1.92495 2.13828 2.21984 2.11757 2.10400 2.06155 2.12647 2.07970 2.07687 2.00541 2.12429 2.15349 2.08595 2.10378 2.09345 2.07777 2.10801 2.09741 2.08674 2.08784 2.10860 -1.35639 0.70833 2.81864 3.03082 0.01052 -1.75456 0.38272 2.43089 1.23903 -2.90687 -0.85870 -0.01048 3.11544 -3.01724 0.10869 -0.00752 3.13209 0.00543 -3.11958 0.00152 -3.13805 2.82036 0.65160 -1.43268 0.79338 -1.37538 2.82352 -1.33276 2.78167 0.69738 -0.66743 -2.80797 1.40679 1.34618 -0.79435 -2.86278 -2.81219 1.33046 -0.73797 0.91292 3.00420 -1.20090 -1.01534 1.07594 -3.12916 3.09771 -1.09419 0.98389 0.98966 3.06711 -1.13109 3.00438 -1.20136 0.88363 -1.14012 0.93732 3.02231 -2.57498 0.58954 -0.40838 2.75614 1.67570 -1.44297 -1.22103 2.97503 0.87967 2.92289 0.83576 -1.25960 0.92234 -1.16479 3.02304 0.42694 -1.64755 2.55665 2.55814 0.48366 -1.59534 -1.64482 2.56388 0.48489 -0.00447 2.07054 -2.14335 3.11169 -1.09649 0.97281 3.06647 -0.00347 -0.04691 -3.11685 0.25347 -2.87860 -2.95840 0.19272 -3.13055 0.02363 0.00152 -3.12749 3.12386 0.00062 -0.00895 -3.13219 0.00568 -3.13662 3.13499 -0.00731 0.00897 -3.13250 3.13223 -0.00923 3.13680 -0.00578 -0.00409 3.13652 3.13919 -0.00141 -0.00253 3.14005 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 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5.180199 4.743592 1.774161 0.000000 8.587546 3.023025 5.168209 5.883089 6.696502 2.203326 2.736871 2.787185 2.730162 2.777688 4.252156 1.094050 3.472020 3.554902 4.516925 5.740850 4.742688 5.712742 6.711421 6.027185 6.824856 6.947371 2.953778 3.838257 2.481480 3.858893 4.629835 4.682711 0.000000 10.143544 3.926071 5.955142 6.733528 7.788176 2.171393 3.488126 2.777212 3.933470 3.584065 4.721999 1.093116 2.750906 5.034978 6.078115 6.694255 6.201963 7.333394 7.744734 7.492138 8.460467 8.518419 2.493909 3.685856 3.435608 4.591505 4.888197 4.907494 1.765743 0.000000 10.077849 2.638111 5.218883 6.242221 6.820536 2.183513 2.849059 3.487602 3.662843 4.015705 4.133153 1.092483 2.713935 4.522609 5.758350 5.653765 6.257845 6.804166 7.065887 7.588452 8.050374 8.383168 3.723710 4.316475 4.057722 5.092204 4.675946 4.131855 1.770523 1.766251 0.000000 11.262407 2.976997 4.458438 5.566289 6.376804 2.175475 2.841778 3.510577 4.257866 4.590237 3.122944 2.784783 1.093863 5.316607 6.732001 5.090228 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2.555243 3.761790 2.411410 3.551236 4.562926 4.438184 0.000000 6.490238 2.530809 2.774111 3.207706 3.123265 4.050625 2.631365 4.446982 2.061103 3.509912 3.228361 4.442349 5.228168 1.086891 2.142305 2.718534 3.448166 2.565814 3.338084 4.576525 3.953119 4.766600 5.377809 4.874541 3.928459 3.921345 3.951661 3.969163 4.006243 5.477818 4.619890 5.298865 6.139596 5.498948 2.443343 0.000000 9.118484 2.719478 2.133691 3.237150 2.152678 4.786542 3.362505 5.674530 4.074783 5.463300 2.860251 5.531737 5.152594 3.876017 5.031276 1.077887 6.330647 5.133641 3.155981 7.438749 6.443878 7.477872 6.708557 5.732280 6.207836 5.886988 3.836383 2.793858 5.661345 6.567202 5.301412 4.781216 6.228486 5.146862 3.352421 3.009248 0.000000 4.853410 5.270216 5.411677 5.128067 6.278398 4.829369 4.449673 4.046310 2.950377 2.543100 5.326207 4.983663 6.305593 2.810093 2.164745 6.086466 1.079596 3.395069 5.685215 2.124874 3.868723 3.370702 4.408329 4.605272 2.131783 2.351347 5.306889 6.342659 4.186687 5.482124 5.805256 6.944006 6.768800 6.586291 4.970756 3.851422 6.641219 0.000000 4.866581 4.770263 4.272893 4.099663 3.461392 6.234692 4.851229 6.344164 3.952221 5.099611 5.183604 6.577560 7.457505 2.634576 2.155314 3.909537 3.390695 1.084724 3.572462 3.863533 2.137219 3.376356 7.226485 6.687641 5.357582 5.139730 5.744385 5.971742 5.959155 7.563185 6.799232 7.566955 8.360657 7.633920 4.590650 2.282618 4.390142 4.300019 0.000000 7.003142 5.663484 3.132885 2.100706 2.154093 6.632336 5.264342 6.518551 4.870388 5.744724 4.467275 7.709258 7.351690 4.305595 4.440861 3.139305 5.381447 4.147479 1.079129 5.962839 4.866493 5.728024 7.553569 6.227020 6.564122 5.372766 4.587279 5.157983 7.543279 8.622540 8.034918 7.567441 8.355197 6.977872 6.122413 4.084338 4.169336 5.954180 3.764780 0.000000 2.861549 7.459756 7.279617 6.710961 7.603024 7.274475 6.770125 6.440139 5.242065 4.952451 7.501559 7.367467 8.745427 4.696559 3.419307 7.773147 2.153228 3.861430 6.931542 1.082602 3.397715 2.147590 6.726850 6.887626 4.519652 4.511191 7.462567 8.554156 6.482312 7.831827 8.139743 9.370294 9.208372 8.973452 7.095102 5.545963 8.418605 2.449758 4.946087 6.851200 0.000000 2.867040 7.133504 6.496790 5.978998 5.533163 8.287525 7.056224 8.093823 5.877870 6.646825 7.417922 8.538933 9.623341 4.608873 3.425136 6.239527 3.871953 2.154297 5.356497 3.399135 1.082470 2.149896 8.841892 8.433553 6.683626 6.428452 7.794610 8.300906 7.757046 9.417142 8.889922 9.856736 10.447272 9.782605 6.851478 4.616469 6.807761 4.951109 2.469123 5.082997 4.288325 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4389606 0.1506679 0.1234628 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= 612 RedAO= T EigKep= 1.08D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.47D-07 NBFU= 608 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= 627 627 627 627 627 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82240342696 -1359.82240343 1 1.354837688633e+03 -7.075192473349e+03 2.415592780544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12986 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 126 IRICut= 315 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= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.00% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 3.70D+02 1.38D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 7.39D+01 1.44D+00. 126 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 6.92D-01 8.52D-02. 126 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 4.00D-03 4.18D-03. 126 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 9.99D-06 2.82D-04. 114 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 1.42D-08 8.38D-06. 37 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 1.84D-11 3.27D-07. 3 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 2.41D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.13D-15 Solved reduced A of dimension 784 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.975 -19.934 215.198 3.995 17.846 173.473 453.498 -32.123 330.859 6.276 47.364 296.358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108594S Sat Aug 14 23:55:42 2021 1.42582259e+00 -1.46078619e+00 1.00613564e-01 3.32974841e+02 -1.99335512e+01 2.15198113e+02 3.99526073e+00 1.78463623e+01 1.73473381e+02 -6.2283 -3.6198 -0.0019 -0.0012 0.0007 1.2703 20.0988 29.5813 50.8935 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0560 29.5783 50.8823 66.4526 80.3963 98.1089 103.7474 141.2695 173.9887 193.4946 203.2532 225.3970 252.7232 258.4139 278.9945 306.3184 320.4001 325.1868 337.0607 367.3693 379.9683 392.6497 405.1167 418.4603 427.7119 434.9984 473.7531 526.2462 537.9285 569.7745 608.8004 623.4537 649.1778 665.4535 691.5651 694.2694 723.6675 745.9713 772.1124 796.7229 829.3737 835.2782 837.3278 862.8004 887.0048 896.1189 912.4599 930.1528 945.1348 962.5247 967.2401 974.1356 980.2030 988.0523 993.5492 1014.7320 1027.2642 1027.9166 1031.3938 1053.3301 1083.7257 1104.7463 1134.2866 1139.2153 1152.6153 1158.9396 1194.8998 1219.8918 1221.4812 1227.9023 1238.9630 1244.8912 1254.2634 1278.8845 1306.7056 1312.3757 1320.8327 1327.4790 1336.1810 1345.2161 1356.5520 1380.2644 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AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF10/op #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 triticonazole_Z CONF10 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 35 16 14 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 634 A 612 A 612 969 634 84 84 1944.9922491160 42 42 42 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 -0.0526483709 0.000000 8.866026 0.000000 8.349092 2.902594 0.000000 7.657437 4.063588 1.359279 0.000000 7.889900 4.221309 2.193975 2.263379 0.000000 9.348707 2.514707 3.866740 4.653745 5.848740 0.000000 8.466922 1.428700 2.501581 3.401312 4.323831 1.570803 0.000000 8.750580 3.712493 4.245375 4.597743 6.242078 1.544723 2.411982 0.000000 7.017953 2.481358 2.937881 3.299887 4.389788 2.431915 1.528559 2.429211 0.000000 7.210438 3.695571 4.017105 4.120361 5.661066 2.456103 2.473121 1.544500 1.512579 0.000000 8.998974 2.339808 1.451192 2.443471 3.607161 2.576041 1.551179 3.118922 2.541466 3.349689 0.000000 9.491002 2.861687 5.031134 5.874006 6.768990 1.541318 2.534307 2.529162 3.063238 3.084518 3.893354 0.000000 10.801068 3.243495 4.369469 5.280496 6.451455 1.531990 2.606827 2.566920 3.817673 3.833867 2.928515 2.496706 0.000000 6.028262 2.902622 3.082831 3.266767 3.823757 3.687592 2.504440 3.749628 1.340907 2.584317 3.279963 4.097742 5.032291 0.000000 4.566374 4.339029 4.202901 3.982769 4.474837 4.953055 3.922945 4.704503 2.550437 3.263807 4.600956 5.245132 6.365227 1.464560 0.000000 8.459848 3.057261 1.351031 2.213092 1.322491 4.754118 3.259625 5.363620 3.698269 5.016985 2.533073 5.678789 5.245425 3.443688 4.480594 0.000000 4.022268 5.325836 5.257551 4.892498 5.747826 5.366623 4.682010 4.767813 3.162460 3.223722 5.450943 5.561987 6.840956 2.547708 1.406169 5.742081 0.000000 4.017960 5.068830 4.653138 4.335832 4.223723 6.136714 4.915055 6.019983 3.737926 4.628915 5.391438 6.431652 7.475440 2.454745 1.407491 4.578744 2.404850 0.000000 7.369530 4.646796 2.092568 1.322248 1.362765 5.727066 4.314575 5.784377 4.120623 5.132201 3.482582 6.805737 6.396707 3.667543 4.134798 2.097911 5.206464 4.039859 0.000000 2.728548 6.647350 6.413758 5.883400 6.599635 6.749308 6.056831 6.076073 4.542536 4.537586 6.750024 6.897988 8.221932 3.810970 2.438283 6.804598 1.390785 2.778863 6.008271 0.000000 2.729418 6.443673 5.923349 5.423121 5.314393 7.380794 6.240405 7.107015 4.964164 5.630322 6.700384 7.623213 8.759932 3.751765 2.444201 5.848699 2.789501 1.389273 5.021188 2.419925 0.000000 1.758924 7.115936 6.687557 6.101402 6.406001 7.632567 6.713324 7.119285 5.277665 5.580766 7.280781 7.813315 9.077831 4.269635 2.807455 6.840153 2.403607 2.396562 5.919096 1.391467 1.391482 0.000000 9.236920 4.566389 5.335830 5.662669 7.327193 2.198438 3.386515 1.092392 3.344152 2.208507 4.170330 2.686140 2.973734 4.619283 5.440698 6.442029 5.283170 6.811829 6.853804 6.517545 7.815798 7.677523 0.000000 9.122973 4.193189 4.051631 4.256431 6.137227 2.177572 2.809076 1.093876 2.964957 2.180058 2.938740 3.465465 2.693099 4.230295 5.165846 5.308884 5.264299 6.407257 5.538375 6.522983 7.480088 7.518921 1.755089 0.000000 6.963474 4.202375 4.966671 5.090294 6.456632 2.991210 3.202830 2.180836 2.152165 1.094825 4.321604 3.082676 4.436114 2.950232 3.351839 5.840944 3.006778 4.756615 5.995338 4.240709 5.628220 5.405284 2.394513 3.029255 0.000000 6.778873 4.526163 4.178026 3.921446 5.701711 3.373484 3.245745 2.209369 2.171036 1.093952 3.738735 4.158728 4.597356 2.936159 3.264919 5.260640 3.009984 4.566299 4.933287 4.174049 5.411280 5.238326 2.788715 2.394493 1.756591 0.000000 9.123231 3.305395 2.043923 2.491511 4.207393 2.741009 2.195445 2.792217 2.858875 3.196541 1.087154 4.234581 2.977407 3.756625 4.915786 3.336668 5.551082 5.807652 3.746025 6.814671 7.024260 7.453559 3.802071 2.258707 4.260978 3.358027 0.000000 10.014439 2.474663 2.075623 3.238440 4.010332 2.890262 2.159080 3.756851 3.467529 4.263189 1.090594 4.124284 2.716590 4.192126 5.573553 2.793786 6.477466 6.294811 4.131629 7.789482 7.635950 8.287923 4.710080 3.555190 5.180199 4.743592 1.774161 0.000000 8.587546 3.023025 5.168209 5.883089 6.696502 2.203326 2.736871 2.787185 2.730162 2.777688 4.252156 1.094050 3.472020 3.554902 4.516925 5.740850 4.742688 5.712742 6.711421 6.027185 6.824856 6.947371 2.953778 3.838257 2.481480 3.858893 4.629835 4.682711 0.000000 10.143544 3.926071 5.955142 6.733528 7.788176 2.171393 3.488126 2.777212 3.933470 3.584065 4.721999 1.093116 2.750906 5.034978 6.078115 6.694255 6.201963 7.333394 7.744734 7.492138 8.460467 8.518419 2.493909 3.685856 3.435608 4.591505 4.888197 4.907494 1.765743 0.000000 10.077849 2.638111 5.218883 6.242221 6.820536 2.183513 2.849059 3.487602 3.662843 4.015705 4.133153 1.092483 2.713935 4.522609 5.758350 5.653765 6.257845 6.804166 7.065887 7.588452 8.050374 8.383168 3.723710 4.316475 4.057722 5.092204 4.675946 4.131855 1.770523 1.766251 0.000000 11.262407 2.976997 4.458438 5.566289 6.376804 2.175475 2.841778 3.510577 4.257866 4.590237 3.122944 2.784783 1.093863 5.316607 6.732001 5.090228 7.373100 7.722725 6.546566 8.763697 9.061764 9.513622 3.969009 3.697173 5.159437 5.417149 3.472394 2.594838 3.778936 3.178526 2.553160 0.000000 11.437212 4.171043 5.431829 6.273206 7.529097 2.166455 3.544096 2.887249 4.579029 4.312090 3.985032 2.678493 1.093725 5.846919 7.106836 6.332821 7.426095 8.296979 7.428267 8.786655 9.538509 9.744617 2.882437 3.071253 4.744419 5.078435 3.905322 3.793745 3.715162 2.477463 2.955863 1.766621 0.000000 10.979499 3.745535 4.095309 4.884114 6.247624 2.196069 2.929575 2.784288 4.099227 4.068897 2.680145 3.471103 1.092532 5.301790 6.604043 5.102973 7.090981 7.672028 6.065209 8.445941 8.941041 9.273232 3.300225 2.459994 4.853977 4.613449 2.434058 2.419195 4.351439 3.727706 3.760481 1.773201 1.759399 0.000000 8.499763 0.963330 3.643100 4.674568 4.723698 2.820652 1.960429 3.944371 2.530495 3.721712 3.179779 2.679737 3.777636 2.765296 4.080405 3.698796 5.014190 4.817831 5.167848 6.299410 6.146366 6.773857 4.680124 4.621816 3.983591 4.631626 4.071603 3.423859 2.555243 3.761790 2.411410 3.551236 4.562926 4.438184 0.000000 6.490238 2.530809 2.774111 3.207706 3.123265 4.050625 2.631365 4.446982 2.061103 3.509912 3.228361 4.442349 5.228168 1.086891 2.142305 2.718534 3.448166 2.565814 3.338084 4.576525 3.953119 4.766600 5.377809 4.874541 3.928459 3.921345 3.951661 3.969163 4.006243 5.477818 4.619890 5.298865 6.139596 5.498948 2.443343 0.000000 9.118484 2.719478 2.133691 3.237150 2.152678 4.786542 3.362505 5.674530 4.074783 5.463300 2.860251 5.531737 5.152594 3.876017 5.031276 1.077887 6.330647 5.133641 3.155981 7.438749 6.443878 7.477872 6.708557 5.732280 6.207836 5.886988 3.836383 2.793858 5.661345 6.567202 5.301412 4.781216 6.228486 5.146862 3.352421 3.009248 0.000000 4.853410 5.270216 5.411677 5.128067 6.278398 4.829369 4.449673 4.046310 2.950377 2.543100 5.326207 4.983663 6.305593 2.810093 2.164745 6.086466 1.079596 3.395069 5.685215 2.124874 3.868723 3.370702 4.408329 4.605272 2.131783 2.351347 5.306889 6.342659 4.186687 5.482124 5.805256 6.944006 6.768800 6.586291 4.970756 3.851422 6.641219 0.000000 4.866581 4.770263 4.272893 4.099663 3.461392 6.234692 4.851229 6.344164 3.952221 5.099611 5.183604 6.577560 7.457505 2.634576 2.155314 3.909537 3.390695 1.084724 3.572462 3.863533 2.137219 3.376356 7.226485 6.687641 5.357582 5.139730 5.744385 5.971742 5.959155 7.563185 6.799232 7.566955 8.360657 7.633920 4.590650 2.282618 4.390142 4.300019 0.000000 7.003142 5.663484 3.132885 2.100706 2.154093 6.632336 5.264342 6.518551 4.870388 5.744724 4.467275 7.709258 7.351690 4.305595 4.440861 3.139305 5.381447 4.147479 1.079129 5.962839 4.866493 5.728024 7.553569 6.227020 6.564122 5.372766 4.587279 5.157983 7.543279 8.622540 8.034918 7.567441 8.355197 6.977872 6.122413 4.084338 4.169336 5.954180 3.764780 0.000000 2.861549 7.459756 7.279617 6.710961 7.603024 7.274475 6.770125 6.440139 5.242065 4.952451 7.501559 7.367467 8.745427 4.696559 3.419307 7.773147 2.153228 3.861430 6.931542 1.082602 3.397715 2.147590 6.726850 6.887626 4.519652 4.511191 7.462567 8.554156 6.482312 7.831827 8.139743 9.370294 9.208372 8.973452 7.095102 5.545963 8.418605 2.449758 4.946087 6.851200 0.000000 2.867040 7.133504 6.496790 5.978998 5.533163 8.287525 7.056224 8.093823 5.877870 6.646825 7.417922 8.538933 9.623341 4.608873 3.425136 6.239527 3.871953 2.154297 5.356497 3.399135 1.082470 2.149896 8.841892 8.433553 6.683626 6.428452 7.794610 8.300906 7.757046 9.417142 8.889922 9.856736 10.447272 9.782605 6.851478 4.616469 6.807761 4.951109 2.469123 5.082997 4.288325 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4389606 0.1506679 0.1234628 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= 612 RedAO= T EigKep= 1.08D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.47D-07 NBFU= 608 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= 627 627 627 627 627 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82240342673 -1359.82240343 1 1.354837689269e+03 -7.075192473309e+03 2.415592779868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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. PT728.500S Sat Aug 14 23:56:28 2021 GINC-BELVIS19 PAULAPLA 14-Aug-2021 0 Wavefunction triticonazole_Z CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8224034 RMSD=5.669e-09 Dipole=-1.2635408,1.6036161,-0.0941386 Quadrupole=-0.7614831,-1.2352689,1.9967521,-4.1794599,0.9968847,-0.9485094 PG=C01 [X(C17H20Cl1N3O1)] 0 5.9711148359 -0.0415131295 -0.3522899142 0 -2.6354386235 0.3577737369 1.7391754414 0 -2.1773224801 -1.8429551199 -0.0971180244 0 -1.3168786096 -2.2846376739 -1.052206143 0 -1.0386182919 -3.451339076 0.8672378428 0 -3.1737556316 1.8922960409 -0.1789506931 0 -2.4422224488 0.6048946486 0.3453384609 0 -2.4207112312 2.1559455959 -1.5016689911 0 -0.9844647604 0.8414284921 -0.0489799747 0 -0.9435839781 1.8159299727 -1.2050820494 0 -3.0055773349 -0.6739228827 -0.3280214822 0 -2.9271778784 3.0486052296 0.8098917564 0 -4.6844724273 1.7251771014 -0.3707843288 0 0.0202540139 0.2113865136 0.5768139492 0 1.4615827911 0.2188801344 0.317100531 0 -1.9882294694 -2.5472853604 1.0401806072 0 2.1304062816 1.143583712 -0.5044275795 0 2.2361064953 -0.784468184 0.9290117663 0 -0.6632666347 -3.2492156558 -0.4271291877 0 3.5043828007 1.0695520815 -0.7068871188 0 3.6078537613 -0.8756991418 0.7288447822 0 4.2344938181 0.057569682 -0.0912489984 0 -2.5544332689 3.1837128974 -1.8468268619 0 -2.8084968887 1.5047131099 -2.290392176 0 -0.3962359105 2.7199381469 -0.9190390209 0 -0.4264318933 1.3955362657 -2.072580845 0 -3.0763562559 -0.5565342205 -1.4064994926 0 -4.0001586855 -0.8655117745 0.0763256051 0 -1.864168608 3.1922039789 1.0251524979 0 -3.3101398141 3.9830035626 0.3913921522 0 -3.4443958591 2.8687417721 1.7552249207 0 -5.1607680097 1.4043001014 0.5601916075 0 -5.1335610477 2.6786835817 -0.6629823986 0 -4.9295969865 1.0006460023 -1.1509087635 0 -2.0634116031 0.9516160644 2.2373135362 0 -0.270641419 -0.4668140382 1.3747838943 0 -2.5460919913 -2.3526794286 1.9417115355 0 1.5871182763 1.9414416156 -0.9879448638 0 1.7470943661 -1.5176497591 1.5614186813 0 0.1053078647 -3.8249953567 -0.9193594424 0 4.0070095343 1.7910590363 -1.3384096772 0 4.1857170121 -1.6595531502 1.2014855034 Gaussian 16 14-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF10/op #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 triticonazole_Z CONF10 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 35 16 14 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 634 A 612 A 612 969 634 84 84 1944.9922491160 42 42 42 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 -0.0526483709 0.000000 8.866026 0.000000 8.349092 2.902594 0.000000 7.657437 4.063588 1.359279 0.000000 7.889900 4.221309 2.193975 2.263379 0.000000 9.348707 2.514707 3.866740 4.653745 5.848740 0.000000 8.466922 1.428700 2.501581 3.401312 4.323831 1.570803 0.000000 8.750580 3.712493 4.245375 4.597743 6.242078 1.544723 2.411982 0.000000 7.017953 2.481358 2.937881 3.299887 4.389788 2.431915 1.528559 2.429211 0.000000 7.210438 3.695571 4.017105 4.120361 5.661066 2.456103 2.473121 1.544500 1.512579 0.000000 8.998974 2.339808 1.451192 2.443471 3.607161 2.576041 1.551179 3.118922 2.541466 3.349689 0.000000 9.491002 2.861687 5.031134 5.874006 6.768990 1.541318 2.534307 2.529162 3.063238 3.084518 3.893354 0.000000 10.801068 3.243495 4.369469 5.280496 6.451455 1.531990 2.606827 2.566920 3.817673 3.833867 2.928515 2.496706 0.000000 6.028262 2.902622 3.082831 3.266767 3.823757 3.687592 2.504440 3.749628 1.340907 2.584317 3.279963 4.097742 5.032291 0.000000 4.566374 4.339029 4.202901 3.982769 4.474837 4.953055 3.922945 4.704503 2.550437 3.263807 4.600956 5.245132 6.365227 1.464560 0.000000 8.459848 3.057261 1.351031 2.213092 1.322491 4.754118 3.259625 5.363620 3.698269 5.016985 2.533073 5.678789 5.245425 3.443688 4.480594 0.000000 4.022268 5.325836 5.257551 4.892498 5.747826 5.366623 4.682010 4.767813 3.162460 3.223722 5.450943 5.561987 6.840956 2.547708 1.406169 5.742081 0.000000 4.017960 5.068830 4.653138 4.335832 4.223723 6.136714 4.915055 6.019983 3.737926 4.628915 5.391438 6.431652 7.475440 2.454745 1.407491 4.578744 2.404850 0.000000 7.369530 4.646796 2.092568 1.322248 1.362765 5.727066 4.314575 5.784377 4.120623 5.132201 3.482582 6.805737 6.396707 3.667543 4.134798 2.097911 5.206464 4.039859 0.000000 2.728548 6.647350 6.413758 5.883400 6.599635 6.749308 6.056831 6.076073 4.542536 4.537586 6.750024 6.897988 8.221932 3.810970 2.438283 6.804598 1.390785 2.778863 6.008271 0.000000 2.729418 6.443673 5.923349 5.423121 5.314393 7.380794 6.240405 7.107015 4.964164 5.630322 6.700384 7.623213 8.759932 3.751765 2.444201 5.848699 2.789501 1.389273 5.021188 2.419925 0.000000 1.758924 7.115936 6.687557 6.101402 6.406001 7.632567 6.713324 7.119285 5.277665 5.580766 7.280781 7.813315 9.077831 4.269635 2.807455 6.840153 2.403607 2.396562 5.919096 1.391467 1.391482 0.000000 9.236920 4.566389 5.335830 5.662669 7.327193 2.198438 3.386515 1.092392 3.344152 2.208507 4.170330 2.686140 2.973734 4.619283 5.440698 6.442029 5.283170 6.811829 6.853804 6.517545 7.815798 7.677523 0.000000 9.122973 4.193189 4.051631 4.256431 6.137227 2.177572 2.809076 1.093876 2.964957 2.180058 2.938740 3.465465 2.693099 4.230295 5.165846 5.308884 5.264299 6.407257 5.538375 6.522983 7.480088 7.518921 1.755089 0.000000 6.963474 4.202375 4.966671 5.090294 6.456632 2.991210 3.202830 2.180836 2.152165 1.094825 4.321604 3.082676 4.436114 2.950232 3.351839 5.840944 3.006778 4.756615 5.995338 4.240709 5.628220 5.405284 2.394513 3.029255 0.000000 6.778873 4.526163 4.178026 3.921446 5.701711 3.373484 3.245745 2.209369 2.171036 1.093952 3.738735 4.158728 4.597356 2.936159 3.264919 5.260640 3.009984 4.566299 4.933287 4.174049 5.411280 5.238326 2.788715 2.394493 1.756591 0.000000 9.123231 3.305395 2.043923 2.491511 4.207393 2.741009 2.195445 2.792217 2.858875 3.196541 1.087154 4.234581 2.977407 3.756625 4.915786 3.336668 5.551082 5.807652 3.746025 6.814671 7.024260 7.453559 3.802071 2.258707 4.260978 3.358027 0.000000 10.014439 2.474663 2.075623 3.238440 4.010332 2.890262 2.159080 3.756851 3.467529 4.263189 1.090594 4.124284 2.716590 4.192126 5.573553 2.793786 6.477466 6.294811 4.131629 7.789482 7.635950 8.287923 4.710080 3.555190 5.180199 4.743592 1.774161 0.000000 8.587546 3.023025 5.168209 5.883089 6.696502 2.203326 2.736871 2.787185 2.730162 2.777688 4.252156 1.094050 3.472020 3.554902 4.516925 5.740850 4.742688 5.712742 6.711421 6.027185 6.824856 6.947371 2.953778 3.838257 2.481480 3.858893 4.629835 4.682711 0.000000 10.143544 3.926071 5.955142 6.733528 7.788176 2.171393 3.488126 2.777212 3.933470 3.584065 4.721999 1.093116 2.750906 5.034978 6.078115 6.694255 6.201963 7.333394 7.744734 7.492138 8.460467 8.518419 2.493909 3.685856 3.435608 4.591505 4.888197 4.907494 1.765743 0.000000 10.077849 2.638111 5.218883 6.242221 6.820536 2.183513 2.849059 3.487602 3.662843 4.015705 4.133153 1.092483 2.713935 4.522609 5.758350 5.653765 6.257845 6.804166 7.065887 7.588452 8.050374 8.383168 3.723710 4.316475 4.057722 5.092204 4.675946 4.131855 1.770523 1.766251 0.000000 11.262407 2.976997 4.458438 5.566289 6.376804 2.175475 2.841778 3.510577 4.257866 4.590237 3.122944 2.784783 1.093863 5.316607 6.732001 5.090228 7.373100 7.722725 6.546566 8.763697 9.061764 9.513622 3.969009 3.697173 5.159437 5.417149 3.472394 2.594838 3.778936 3.178526 2.553160 0.000000 11.437212 4.171043 5.431829 6.273206 7.529097 2.166455 3.544096 2.887249 4.579029 4.312090 3.985032 2.678493 1.093725 5.846919 7.106836 6.332821 7.426095 8.296979 7.428267 8.786655 9.538509 9.744617 2.882437 3.071253 4.744419 5.078435 3.905322 3.793745 3.715162 2.477463 2.955863 1.766621 0.000000 10.979499 3.745535 4.095309 4.884114 6.247624 2.196069 2.929575 2.784288 4.099227 4.068897 2.680145 3.471103 1.092532 5.301790 6.604043 5.102973 7.090981 7.672028 6.065209 8.445941 8.941041 9.273232 3.300225 2.459994 4.853977 4.613449 2.434058 2.419195 4.351439 3.727706 3.760481 1.773201 1.759399 0.000000 8.499763 0.963330 3.643100 4.674568 4.723698 2.820652 1.960429 3.944371 2.530495 3.721712 3.179779 2.679737 3.777636 2.765296 4.080405 3.698796 5.014190 4.817831 5.167848 6.299410 6.146366 6.773857 4.680124 4.621816 3.983591 4.631626 4.071603 3.423859 2.555243 3.761790 2.411410 3.551236 4.562926 4.438184 0.000000 6.490238 2.530809 2.774111 3.207706 3.123265 4.050625 2.631365 4.446982 2.061103 3.509912 3.228361 4.442349 5.228168 1.086891 2.142305 2.718534 3.448166 2.565814 3.338084 4.576525 3.953119 4.766600 5.377809 4.874541 3.928459 3.921345 3.951661 3.969163 4.006243 5.477818 4.619890 5.298865 6.139596 5.498948 2.443343 0.000000 9.118484 2.719478 2.133691 3.237150 2.152678 4.786542 3.362505 5.674530 4.074783 5.463300 2.860251 5.531737 5.152594 3.876017 5.031276 1.077887 6.330647 5.133641 3.155981 7.438749 6.443878 7.477872 6.708557 5.732280 6.207836 5.886988 3.836383 2.793858 5.661345 6.567202 5.301412 4.781216 6.228486 5.146862 3.352421 3.009248 0.000000 4.853410 5.270216 5.411677 5.128067 6.278398 4.829369 4.449673 4.046310 2.950377 2.543100 5.326207 4.983663 6.305593 2.810093 2.164745 6.086466 1.079596 3.395069 5.685215 2.124874 3.868723 3.370702 4.408329 4.605272 2.131783 2.351347 5.306889 6.342659 4.186687 5.482124 5.805256 6.944006 6.768800 6.586291 4.970756 3.851422 6.641219 0.000000 4.866581 4.770263 4.272893 4.099663 3.461392 6.234692 4.851229 6.344164 3.952221 5.099611 5.183604 6.577560 7.457505 2.634576 2.155314 3.909537 3.390695 1.084724 3.572462 3.863533 2.137219 3.376356 7.226485 6.687641 5.357582 5.139730 5.744385 5.971742 5.959155 7.563185 6.799232 7.566955 8.360657 7.633920 4.590650 2.282618 4.390142 4.300019 0.000000 7.003142 5.663484 3.132885 2.100706 2.154093 6.632336 5.264342 6.518551 4.870388 5.744724 4.467275 7.709258 7.351690 4.305595 4.440861 3.139305 5.381447 4.147479 1.079129 5.962839 4.866493 5.728024 7.553569 6.227020 6.564122 5.372766 4.587279 5.157983 7.543279 8.622540 8.034918 7.567441 8.355197 6.977872 6.122413 4.084338 4.169336 5.954180 3.764780 0.000000 2.861549 7.459756 7.279617 6.710961 7.603024 7.274475 6.770125 6.440139 5.242065 4.952451 7.501559 7.367467 8.745427 4.696559 3.419307 7.773147 2.153228 3.861430 6.931542 1.082602 3.397715 2.147590 6.726850 6.887626 4.519652 4.511191 7.462567 8.554156 6.482312 7.831827 8.139743 9.370294 9.208372 8.973452 7.095102 5.545963 8.418605 2.449758 4.946087 6.851200 0.000000 2.867040 7.133504 6.496790 5.978998 5.533163 8.287525 7.056224 8.093823 5.877870 6.646825 7.417922 8.538933 9.623341 4.608873 3.425136 6.239527 3.871953 2.154297 5.356497 3.399135 1.082470 2.149896 8.841892 8.433553 6.683626 6.428452 7.794610 8.300906 7.757046 9.417142 8.889922 9.856736 10.447272 9.782605 6.851478 4.616469 6.807761 4.951109 2.469123 5.082997 4.288325 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4389606 0.1506679 0.1234628 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= 612 RedAO= T EigKep= 1.08D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.47D-07 NBFU= 608 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= 627 627 627 627 627 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82240342673 -1359.82240343 1 1.354837689269e+03 -7.075192473309e+03 2.415592779868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774052475 LenY= 3773649885 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 4.5020 275.40 0.5835 0.000 82 85 -0.10721 84 85 0.66112 84 86 0.19855 -1359.65695620 2 Singlet-A 4.6478 266.76 0.1003 0.000 82 85 -0.32179 83 85 0.12782 84 85 -0.21936 84 86 0.57132 3 Singlet-A 5.1568 240.43 0.0171 0.000 82 85 0.15107 83 85 0.68155 4 Singlet-A 5.2627 235.59 0.0028 0.000 84 87 0.56827 84 88 -0.38033 84 89 -0.11984 5 Singlet-A 5.3440 232.01 0.0106 0.000 84 87 0.36511 84 88 0.57402 84 89 -0.10677 6 Singlet-A 5.5508 223.36 0.0009 0.000 81 85 0.69177 7 Singlet-A 5.5776 222.29 0.0424 0.000 80 85 0.21172 82 85 0.42777 84 86 0.25764 84 87 -0.12159 84 89 -0.34146 8 Singlet-A 5.5934 221.66 0.0331 0.000 82 85 0.30592 84 86 0.18837 84 89 0.51985 84 91 0.14518 84 92 0.11001 84 93 -0.10813 9 Singlet-A 5.6068 221.13 0.0062 0.000 78 85 -0.12478 80 85 0.63403 81 85 0.10790 82 85 -0.14313 84 89 0.11581 10 Singlet-A 5.7719 214.81 0.0024 0.000 79 85 -0.43227 84 90 0.48354 84 92 -0.20929 PT43859.900S Sun Aug 15 00:42:12 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Electronic spectrum triticonazole_Z CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8224034 RMSD=5.925e-09 PG=C01[X(C17H20Cl1N3O1)] 0 5.9711148359 -0.0415131295 -0.3522899142 0 -2.6354386235 0.3577737369 1.7391754414 0 -2.1773224801 -1.8429551199 -0.0971180244 0 -1.3168786096 -2.2846376739 -1.052206143 0 -1.0386182919 -3.451339076 0.8672378428 0 -3.1737556316 1.8922960409 -0.1789506931 0 -2.4422224488 0.6048946486 0.3453384609 0 -2.4207112312 2.1559455959 -1.5016689911 0 -0.9844647604 0.8414284921 -0.0489799747 0 -0.9435839781 1.8159299727 -1.2050820494 0 -3.0055773349 -0.6739228827 -0.3280214822 0 -2.9271778784 3.0486052296 0.8098917564 0 -4.6844724273 1.7251771014 -0.3707843288 0 0.0202540139 0.2113865136 0.5768139492 0 1.4615827911 0.2188801344 0.317100531 0 -1.9882294694 -2.5472853604 1.0401806072 0 2.1304062816 1.143583712 -0.5044275795 0 2.2361064953 -0.784468184 0.9290117663 0 -0.6632666347 -3.2492156558 -0.4271291877 0 3.5043828007 1.0695520815 -0.7068871188 0 3.6078537613 -0.8756991418 0.7288447822 0 4.2344938181 0.057569682 -0.0912489984 0 -2.5544332689 3.1837128974 -1.8468268619 0 -2.8084968887 1.5047131099 -2.290392176 0 -0.3962359105 2.7199381469 -0.9190390209 0 -0.4264318933 1.3955362657 -2.072580845 0 -3.0763562559 -0.5565342205 -1.4064994926 0 -4.0001586855 -0.8655117745 0.0763256051 0 -1.864168608 3.1922039789 1.0251524979 0 -3.3101398141 3.9830035626 0.3913921522 0 -3.4443958591 2.8687417721 1.7552249207 0 -5.1607680097 1.4043001014 0.5601916075 0 -5.1335610477 2.6786835817 -0.6629823986 0 -4.9295969865 1.0006460023 -1.1509087635 0 -2.0634116031 0.9516160644 2.2373135362 0 -0.270641419 -0.4668140382 1.3747838943 0 -2.5460919913 -2.3526794286 1.9417115355 0 1.5871182763 1.9414416156 -0.9879448638 0 1.7470943661 -1.5176497591 1.5614186813 0 0.1053078647 -3.8249953567 -0.9193594424 0 4.0070095343 1.7910590363 -1.3384096772 0 4.1857170121 -1.6595531502 1.2014855034 Gaussian 16 15-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/gas/CONF10/op #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 triticonazole_Z CONF10 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 35 16 14 14 14 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 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1178 A 1046 A 1046 1513 1178 84 84 1944.9922491160 42 42 42 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 -0.0526483709 0.000000 8.866026 0.000000 8.349092 2.902594 0.000000 7.657437 4.063588 1.359279 0.000000 7.889900 4.221309 2.193975 2.263379 0.000000 9.348707 2.514707 3.866740 4.653745 5.848740 0.000000 8.466922 1.428700 2.501581 3.401312 4.323831 1.570803 0.000000 8.750580 3.712493 4.245375 4.597743 6.242078 1.544723 2.411982 0.000000 7.017953 2.481358 2.937881 3.299887 4.389788 2.431915 1.528559 2.429211 0.000000 7.210438 3.695571 4.017105 4.120361 5.661066 2.456103 2.473121 1.544500 1.512579 0.000000 8.998974 2.339808 1.451192 2.443471 3.607161 2.576041 1.551179 3.118922 2.541466 3.349689 0.000000 9.491002 2.861687 5.031134 5.874006 6.768990 1.541318 2.534307 2.529162 3.063238 3.084518 3.893354 0.000000 10.801068 3.243495 4.369469 5.280496 6.451455 1.531990 2.606827 2.566920 3.817673 3.833867 2.928515 2.496706 0.000000 6.028262 2.902622 3.082831 3.266767 3.823757 3.687592 2.504440 3.749628 1.340907 2.584317 3.279963 4.097742 5.032291 0.000000 4.566374 4.339029 4.202901 3.982769 4.474837 4.953055 3.922945 4.704503 2.550437 3.263807 4.600956 5.245132 6.365227 1.464560 0.000000 8.459848 3.057261 1.351031 2.213092 1.322491 4.754118 3.259625 5.363620 3.698269 5.016985 2.533073 5.678789 5.245425 3.443688 4.480594 0.000000 4.022268 5.325836 5.257551 4.892498 5.747826 5.366623 4.682010 4.767813 3.162460 3.223722 5.450943 5.561987 6.840956 2.547708 1.406169 5.742081 0.000000 4.017960 5.068830 4.653138 4.335832 4.223723 6.136714 4.915055 6.019983 3.737926 4.628915 5.391438 6.431652 7.475440 2.454745 1.407491 4.578744 2.404850 0.000000 7.369530 4.646796 2.092568 1.322248 1.362765 5.727066 4.314575 5.784377 4.120623 5.132201 3.482582 6.805737 6.396707 3.667543 4.134798 2.097911 5.206464 4.039859 0.000000 2.728548 6.647350 6.413758 5.883400 6.599635 6.749308 6.056831 6.076073 4.542536 4.537586 6.750024 6.897988 8.221932 3.810970 2.438283 6.804598 1.390785 2.778863 6.008271 0.000000 2.729418 6.443673 5.923349 5.423121 5.314393 7.380794 6.240405 7.107015 4.964164 5.630322 6.700384 7.623213 8.759932 3.751765 2.444201 5.848699 2.789501 1.389273 5.021188 2.419925 0.000000 1.758924 7.115936 6.687557 6.101402 6.406001 7.632567 6.713324 7.119285 5.277665 5.580766 7.280781 7.813315 9.077831 4.269635 2.807455 6.840153 2.403607 2.396562 5.919096 1.391467 1.391482 0.000000 9.236920 4.566389 5.335830 5.662669 7.327193 2.198438 3.386515 1.092392 3.344152 2.208507 4.170330 2.686140 2.973734 4.619283 5.440698 6.442029 5.283170 6.811829 6.853804 6.517545 7.815798 7.677523 0.000000 9.122973 4.193189 4.051631 4.256431 6.137227 2.177572 2.809076 1.093876 2.964957 2.180058 2.938740 3.465465 2.693099 4.230295 5.165846 5.308884 5.264299 6.407257 5.538375 6.522983 7.480088 7.518921 1.755089 0.000000 6.963474 4.202375 4.966671 5.090294 6.456632 2.991210 3.202830 2.180836 2.152165 1.094825 4.321604 3.082676 4.436114 2.950232 3.351839 5.840944 3.006778 4.756615 5.995338 4.240709 5.628220 5.405284 2.394513 3.029255 0.000000 6.778873 4.526163 4.178026 3.921446 5.701711 3.373484 3.245745 2.209369 2.171036 1.093952 3.738735 4.158728 4.597356 2.936159 3.264919 5.260640 3.009984 4.566299 4.933287 4.174049 5.411280 5.238326 2.788715 2.394493 1.756591 0.000000 9.123231 3.305395 2.043923 2.491511 4.207393 2.741009 2.195445 2.792217 2.858875 3.196541 1.087154 4.234581 2.977407 3.756625 4.915786 3.336668 5.551082 5.807652 3.746025 6.814671 7.024260 7.453559 3.802071 2.258707 4.260978 3.358027 0.000000 10.014439 2.474663 2.075623 3.238440 4.010332 2.890262 2.159080 3.756851 3.467529 4.263189 1.090594 4.124284 2.716590 4.192126 5.573553 2.793786 6.477466 6.294811 4.131629 7.789482 7.635950 8.287923 4.710080 3.555190 5.180199 4.743592 1.774161 0.000000 8.587546 3.023025 5.168209 5.883089 6.696502 2.203326 2.736871 2.787185 2.730162 2.777688 4.252156 1.094050 3.472020 3.554902 4.516925 5.740850 4.742688 5.712742 6.711421 6.027185 6.824856 6.947371 2.953778 3.838257 2.481480 3.858893 4.629835 4.682711 0.000000 10.143544 3.926071 5.955142 6.733528 7.788176 2.171393 3.488126 2.777212 3.933470 3.584065 4.721999 1.093116 2.750906 5.034978 6.078115 6.694255 6.201963 7.333394 7.744734 7.492138 8.460467 8.518419 2.493909 3.685856 3.435608 4.591505 4.888197 4.907494 1.765743 0.000000 10.077849 2.638111 5.218883 6.242221 6.820536 2.183513 2.849059 3.487602 3.662843 4.015705 4.133153 1.092483 2.713935 4.522609 5.758350 5.653765 6.257845 6.804166 7.065887 7.588452 8.050374 8.383168 3.723710 4.316475 4.057722 5.092204 4.675946 4.131855 1.770523 1.766251 0.000000 11.262407 2.976997 4.458438 5.566289 6.376804 2.175475 2.841778 3.510577 4.257866 4.590237 3.122944 2.784783 1.093863 5.316607 6.732001 5.090228 7.373100 7.722725 6.546566 8.763697 9.061764 9.513622 3.969009 3.697173 5.159437 5.417149 3.472394 2.594838 3.778936 3.178526 2.553160 0.000000 11.437212 4.171043 5.431829 6.273206 7.529097 2.166455 3.544096 2.887249 4.579029 4.312090 3.985032 2.678493 1.093725 5.846919 7.106836 6.332821 7.426095 8.296979 7.428267 8.786655 9.538509 9.744617 2.882437 3.071253 4.744419 5.078435 3.905322 3.793745 3.715162 2.477463 2.955863 1.766621 0.000000 10.979499 3.745535 4.095309 4.884114 6.247624 2.196069 2.929575 2.784288 4.099227 4.068897 2.680145 3.471103 1.092532 5.301790 6.604043 5.102973 7.090981 7.672028 6.065209 8.445941 8.941041 9.273232 3.300225 2.459994 4.853977 4.613449 2.434058 2.419195 4.351439 3.727706 3.760481 1.773201 1.759399 0.000000 8.499763 0.963330 3.643100 4.674568 4.723698 2.820652 1.960429 3.944371 2.530495 3.721712 3.179779 2.679737 3.777636 2.765296 4.080405 3.698796 5.014190 4.817831 5.167848 6.299410 6.146366 6.773857 4.680124 4.621816 3.983591 4.631626 4.071603 3.423859 2.555243 3.761790 2.411410 3.551236 4.562926 4.438184 0.000000 6.490238 2.530809 2.774111 3.207706 3.123265 4.050625 2.631365 4.446982 2.061103 3.509912 3.228361 4.442349 5.228168 1.086891 2.142305 2.718534 3.448166 2.565814 3.338084 4.576525 3.953119 4.766600 5.377809 4.874541 3.928459 3.921345 3.951661 3.969163 4.006243 5.477818 4.619890 5.298865 6.139596 5.498948 2.443343 0.000000 9.118484 2.719478 2.133691 3.237150 2.152678 4.786542 3.362505 5.674530 4.074783 5.463300 2.860251 5.531737 5.152594 3.876017 5.031276 1.077887 6.330647 5.133641 3.155981 7.438749 6.443878 7.477872 6.708557 5.732280 6.207836 5.886988 3.836383 2.793858 5.661345 6.567202 5.301412 4.781216 6.228486 5.146862 3.352421 3.009248 0.000000 4.853410 5.270216 5.411677 5.128067 6.278398 4.829369 4.449673 4.046310 2.950377 2.543100 5.326207 4.983663 6.305593 2.810093 2.164745 6.086466 1.079596 3.395069 5.685215 2.124874 3.868723 3.370702 4.408329 4.605272 2.131783 2.351347 5.306889 6.342659 4.186687 5.482124 5.805256 6.944006 6.768800 6.586291 4.970756 3.851422 6.641219 0.000000 4.866581 4.770263 4.272893 4.099663 3.461392 6.234692 4.851229 6.344164 3.952221 5.099611 5.183604 6.577560 7.457505 2.634576 2.155314 3.909537 3.390695 1.084724 3.572462 3.863533 2.137219 3.376356 7.226485 6.687641 5.357582 5.139730 5.744385 5.971742 5.959155 7.563185 6.799232 7.566955 8.360657 7.633920 4.590650 2.282618 4.390142 4.300019 0.000000 7.003142 5.663484 3.132885 2.100706 2.154093 6.632336 5.264342 6.518551 4.870388 5.744724 4.467275 7.709258 7.351690 4.305595 4.440861 3.139305 5.381447 4.147479 1.079129 5.962839 4.866493 5.728024 7.553569 6.227020 6.564122 5.372766 4.587279 5.157983 7.543279 8.622540 8.034918 7.567441 8.355197 6.977872 6.122413 4.084338 4.169336 5.954180 3.764780 0.000000 2.861549 7.459756 7.279617 6.710961 7.603024 7.274475 6.770125 6.440139 5.242065 4.952451 7.501559 7.367467 8.745427 4.696559 3.419307 7.773147 2.153228 3.861430 6.931542 1.082602 3.397715 2.147590 6.726850 6.887626 4.519652 4.511191 7.462567 8.554156 6.482312 7.831827 8.139743 9.370294 9.208372 8.973452 7.095102 5.545963 8.418605 2.449758 4.946087 6.851200 0.000000 2.867040 7.133504 6.496790 5.978998 5.533163 8.287525 7.056224 8.093823 5.877870 6.646825 7.417922 8.538933 9.623341 4.608873 3.425136 6.239527 3.871953 2.154297 5.356497 3.399135 1.082470 2.149896 8.841892 8.433553 6.683626 6.428452 7.794610 8.300906 7.757046 9.417142 8.889922 9.856736 10.447272 9.782605 6.851478 4.616469 6.807761 4.951109 2.469123 5.082997 4.288325 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:12,13,17,18,20,21,10,8,14,11,19,16,15,9,22,6,7,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2/rA:42ClONN2N2CCCC3CCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s2s6;s6;s7;s8s9;s3s7;s6;s6;s9;s14;s3s5;s15;s15;s4s5;s17;s18;s1s20s21;s8;s8;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s2;s14;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4389606 0.1506679 0.1234628 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= 1046 RedAO= T EigKep= 1.16D-06 NBF= 1046 NBsUse= 1041 1.00D-06 EigRej= 7.25D-07 NBFU= 1041 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= 1156 1156 1156 1156 1156 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.82794190492 -1359.88698635975 -0.059044454832 -1359.88687588028 0.000110479475 -1359.88729708124 -0.000421200961 -1359.88732131002 -0.000024228784 -1359.88732854133 -0.000007231312 -1359.88732931679 -0.000000775455 -1359.88732935681 -0.000000040025 -1359.88732936746 -0.000000010644 -1359.88732936842 -0.000000000960 -1359.88732936856 -0.000000000139 -1359.88732936836 0.000000000195 -1359.88732937 12 1.354543621921e+03 -7.075278214857e+03 2.415907662823e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772068531 LenY= 3770679669 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. PT41414.600S Sun Aug 15 01:25:25 2021 GINC-BELVIS19 PAULAPLA 15-Aug-2021 0 Single Point triticonazole_Z CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8873294 RMSD=6.700e-09 Dipole=-1.2649279,1.5663987,-0.0805966 Quadrupole=-0.8545012,-1.2235863,2.0780875,-4.0565196,0.934383,-0.8690785 PG=C01 [X(C17H20Cl1N3O1)] 0 5.9711148359 -0.0415131295 -0.3522899142 0 -2.6354386235 0.3577737369 1.7391754414 0 -2.1773224801 -1.8429551199 -0.0971180244 0 -1.3168786096 -2.2846376739 -1.052206143 0 -1.0386182919 -3.451339076 0.8672378428 0 -3.1737556316 1.8922960409 -0.1789506931 0 -2.4422224488 0.6048946486 0.3453384609 0 -2.4207112312 2.1559455959 -1.5016689911 0 -0.9844647604 0.8414284921 -0.0489799747 0 -0.9435839781 1.8159299727 -1.2050820494 0 -3.0055773349 -0.6739228827 -0.3280214822 0 -2.9271778784 3.0486052296 0.8098917564 0 -4.6844724273 1.7251771014 -0.3707843288 0 0.0202540139 0.2113865136 0.5768139492 0 1.4615827911 0.2188801344 0.317100531 0 -1.9882294694 -2.5472853604 1.0401806072 0 2.1304062816 1.143583712 -0.5044275795 0 2.2361064953 -0.784468184 0.9290117663 0 -0.6632666347 -3.2492156558 -0.4271291877 0 3.5043828007 1.0695520815 -0.7068871188 0 3.6078537613 -0.8756991418 0.7288447822 0 4.2344938181 0.057569682 -0.0912489984 0 -2.5544332689 3.1837128974 -1.8468268619 0 -2.8084968887 1.5047131099 -2.290392176 0 -0.3962359105 2.7199381469 -0.9190390209 0 -0.4264318933 1.3955362657 -2.072580845 0 -3.0763562559 -0.5565342205 -1.4064994926 0 -4.0001586855 -0.8655117745 0.0763256051 0 -1.864168608 3.1922039789 1.0251524979 0 -3.3101398141 3.9830035626 0.3913921522 0 -3.4443958591 2.8687417721 1.7552249207 0 -5.1607680097 1.4043001014 0.5601916075 0 -5.1335610477 2.6786835817 -0.6629823986 0 -4.9295969865 1.0006460023 -1.1509087635 0 -2.0634116031 0.9516160644 2.2373135362 0 -0.270641419 -0.4668140382 1.3747838943 0 -2.5460919913 -2.3526794286 1.9417115355 0 1.5871182763 1.9414416156 -0.9879448638 0 1.7470943661 -1.5176497591 1.5614186813 0 0.1053078647 -3.8249953567 -0.9193594424 0 4.0070095343 1.7910590363 -1.3384096772 0 4.1857170121 -1.6595531502 1.2014855034