Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF132 gas EM64L-G16RevC.01 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2617231/Gau-23621.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2617231/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF132/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF132 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7274 1.7239 1.3912 1.4195 1.402 1.413 1.3366 1.4362 1.3422 1.3101 1.3077 1.3509 1.537 1.5247 1.5195 1.5148 1.0995 1.0981 1.0898 1.5268 1.0944 1.0953 1.0911 1.0877 1.3945 1.3909 1.5237 1.093 1.0943 1.387 1.3842 1.0807 1.0904 1.0907 1.0889 1.3834 1.0806 1.3833 1.0807 1.0786 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.9565 107.8488 121.3035 109.5839 128.8148 102.6903 102.5576 107.0622 111.3184 110.0694 107.2761 110.979 110.0699 101.3227 110.7543 109.9717 114.829 110.0833 109.5961 102.7441 111.3463 108.7657 111.4441 113.5334 108.8914 114.8661 108.6353 107.6162 110.581 108.3605 106.409 111.2276 109.4554 107.8783 109.3524 110.6957 108.1656 123.2191 119.4648 117.3029 115.3222 107.7965 108.8657 109.3276 109.3867 105.7015 121.9416 116.5467 121.5068 122.2014 119.0695 118.728 110.2326 111.4906 112.184 107.7021 107.6319 107.4016 119.4149 120.0293 120.5557 118.9558 120.4602 120.5841 110.2567 123.1516 126.5897 119.3738 120.0147 120.6111 114.9077 121.7496 123.3399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -6.3555 110.5963 -127.076 23.9401 146.2056 -92.5072 -15.9986 -135.5832 104.1421 30.1066 -89.2882 150.7169 -174.8018 -0.5457 91.4275 -147.6261 -30.1507 -81.6218 39.3246 156.8 0.6558 -179.8249 174.355 -6.1257 0.2797 -179.1367 -0.4453 -179.9441 0.0978 179.5038 -53.9849 -174.9917 65.9359 62.8366 -58.1702 -177.2426 -176.3123 62.6808 -56.3916 -48.0411 133.3198 -166.3771 14.9838 75.0214 -103.6176 -32.2996 87.0272 -149.5734 -151.6958 -32.369 91.0304 84.0659 -156.6073 -33.2079 76.2992 -48.1155 -162.9419 -169.7046 65.8807 -48.9456 -45.2093 -169.624 75.5497 -61.4131 176.1454 61.9374 61.97 -60.4715 -174.6795 178.2373 55.7958 -58.4121 -0.3741 -179.5439 178.2925 -0.8773 179.6284 -0.7439 0.9097 -179.4626 -172.277 -52.7133 67.7944 -50.6574 68.9064 -170.586 64.6484 -175.7879 -55.2802 -178.9483 1.0693 0.2641 -179.7182 -0.3205 179.6525 -179.9493 0.0236 -179.8754 0.3616 0.1068 -179.6562 179.9033 -0.3352 -0.0696 179.6919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2194.9804008087 39 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= 602 RedAO= T EigKep= 2.22D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.78D-07 NBFU= 599 Berny optimization. local minimum Step number 12 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00270 0.00433 0.00502 0.00526 0.00770 0.00788 0.00988 0.01196 0.01570 0.01823 0.02207 0.02250 0.02268 0.02283 0.02303 0.02306 0.02313 0.02551 0.02619 0.02683 0.03044 0.03417 0.03686 0.03813 0.04251 0.04535 0.04859 0.04908 0.05083 0.05220 0.05432 0.05573 0.05636 0.05876 0.06780 0.08343 0.08668 0.08721 0.09253 0.09616 0.10152 0.10538 0.11139 0.12395 0.12485 0.12813 0.15005 0.15580 0.15926 0.15991 0.16000 0.16001 0.16017 0.16025 0.16041 0.16314 0.19237 0.20834 0.21854 0.22057 0.22407 0.22545 0.23556 0.24657 0.24805 0.25011 0.25403 0.27290 0.27821 0.28583 0.29589 0.30049 0.30536 0.32431 0.32949 0.33720 0.33902 0.34217 0.34283 0.34325 0.34473 0.34502 0.34700 0.34727 0.34817 0.34860 0.35136 0.35356 0.35903 0.35918 0.36069 0.36172 0.36563 0.37262 0.38675 0.39743 0.40608 0.40676 0.41536 0.43607 0.43970 0.45929 0.48001 0.48374 0.48395 0.51245 0.53042 0.54258 0.54859 0.61739 0.67856 -7.47150305e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.32185 3.31681 2.66680 2.72526 2.69639 2.70863 2.56904 2.73784 2.55656 2.49832 2.49505 2.57807 2.92196 2.89355 2.87909 2.87118 2.07266 2.07322 2.05943 2.90291 2.07065 2.07320 2.06196 2.05407 2.64995 2.64094 2.89692 2.07043 2.07278 2.63290 2.62791 2.04442 2.06669 2.06763 2.06151 2.62557 2.04294 2.62560 2.04460 2.03751 2.03940 1.90409 1.87991 2.11618 1.91034 2.24896 1.78928 1.79238 1.86401 1.95179 1.91258 1.86031 1.94144 1.93238 1.76265 1.92077 1.90366 2.02284 1.92084 1.92476 1.79491 1.92791 1.88516 1.94152 1.98733 1.92227 1.99697 1.88599 1.87610 1.92873 1.90210 1.86916 1.94344 1.90752 1.88066 1.89360 1.92590 1.91261 2.15542 2.07758 2.05014 2.00106 1.88545 1.89677 1.91163 1.91108 1.85187 2.13261 2.03083 2.11974 2.13188 2.06213 2.08915 1.92811 1.93705 1.94603 1.88558 1.89172 1.87315 2.07982 2.09703 2.10634 2.07205 2.10979 2.10135 1.92607 2.14035 2.21673 2.07924 2.09129 2.11265 2.00666 2.12386 2.15262 -0.20418 1.82465 -2.30899 0.50265 2.64933 -1.52017 -0.21148 -2.30037 1.87478 0.51336 -1.55996 2.61989 -3.02876 -0.00912 1.62690 -2.56454 -0.48740 -1.36686 0.72490 2.80203 0.01007 -3.12227 3.01770 -0.11464 0.00556 -3.12641 -0.00615 3.12569 0.00021 3.13201 -0.93282 -3.03280 1.15482 1.09825 -1.00173 -3.09729 -3.07111 1.11209 -0.98347 -0.90074 2.25196 -2.95784 0.19485 1.26024 -1.87026 -0.60800 1.45579 -2.64292 -2.68242 -0.61863 1.56585 1.40205 -2.81734 -0.63287 1.32438 -0.83203 -2.84393 -2.97334 1.15343 -0.85847 -0.77661 -2.93303 1.33826 -1.09855 3.04796 1.04598 1.03475 -1.10193 -3.10391 3.08416 0.94748 -1.05449 -0.00686 3.13849 3.12379 -0.01404 -3.13990 -0.00525 0.01212 -3.13641 -3.06569 -0.97457 1.11274 -0.94324 1.14787 -3.04800 1.08070 -3.11137 -1.02406 -3.13161 0.01028 0.00643 -3.13486 -0.00254 3.13726 -3.13710 0.00271 -3.14062 0.00371 0.00067 -3.13818 3.13872 -0.00563 -0.00109 3.13774 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00007 0.00006 0.00008 0.00005 0.00004 0.00006 0.00007 0.00006 0.00007 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00003 -0.00007 -0.00005 -0.00005 -0.00004 -0.00002 -0.00005 -0.00002 0.00002 0.00003 0.00003 0.00004 -0.00010 -0.00012 -0.00008 -0.00011 -0.00013 -0.00010 -0.00013 -0.00014 -0.00011 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00000 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00004 0.00002 -0.00005 0.00004 0.00005 0.00000 -0.00000 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 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-0.00005 -0.00009 -0.00007 -0.00007 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00005 0.00002 0.00004 -0.00011 -0.00013 -0.00010 -0.00013 -0.00015 -0.00012 -0.00014 -0.00016 -0.00013 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00003 0.00001 3.32187 3.31685 2.66680 2.72526 2.69640 2.70863 2.56904 2.73783 2.55653 2.49830 2.49504 2.57805 2.92194 2.89353 2.87906 2.87119 2.07266 2.07322 2.05944 2.90291 2.07065 2.07320 2.06196 2.05407 2.64995 2.64095 2.89692 2.07043 2.07278 2.63291 2.62790 2.04442 2.06669 2.06763 2.06151 2.62556 2.04293 2.62558 2.04460 2.03752 2.03940 1.90410 1.87991 2.11618 1.91033 2.24897 1.78930 1.79239 1.86399 1.95176 1.91260 1.86025 1.94147 1.93243 1.76265 1.92077 1.90366 2.02281 1.92085 1.92477 1.79490 1.92791 1.88516 1.94152 1.98733 1.92227 1.99699 1.88598 1.87611 1.92873 1.90209 1.86915 1.94340 1.90755 1.88066 1.89360 1.92591 1.91261 2.15542 2.07761 2.05010 2.00107 1.88544 1.89678 1.91162 1.91108 1.85187 2.13260 2.03080 2.11978 2.13189 2.06213 2.08914 1.92811 1.93705 1.94604 1.88557 1.89171 1.87316 2.07978 2.09705 2.10635 2.07204 2.10979 2.10135 1.92607 2.14035 2.21673 2.07923 2.09127 2.11268 2.00664 2.12387 2.15263 -0.20414 1.82459 -2.30899 0.50263 2.64928 -1.52021 -0.21152 -2.30033 1.87477 0.51340 -1.55994 2.61992 -3.02877 -0.00910 1.62685 -2.56459 -0.48744 -1.36693 0.72481 2.80196 0.01002 -3.12229 3.01768 -0.11464 0.00559 -3.12643 -0.00609 3.12572 0.00015 3.13199 -0.93257 -3.03256 1.15506 1.09843 -1.00156 -3.09713 -3.07090 1.11230 -0.98327 -0.90076 2.25193 -2.95787 0.19481 1.26022 -1.87029 -0.60800 1.45579 -2.64292 -2.68241 -0.61861 1.56586 1.40205 -2.81734 -0.63287 1.32447 -0.83195 -2.84384 -2.97327 1.15349 -0.85840 -0.77652 -2.93295 1.33835 -1.09862 3.04791 1.04593 1.03468 -1.10198 -3.10396 3.08408 0.94742 -1.05456 -0.00690 3.13846 3.12376 -0.01406 -3.13987 -0.00520 0.01215 -3.13637 -3.06580 -0.97470 1.11263 -0.94338 1.14773 -3.04813 1.08055 -3.11153 -1.02419 -3.13160 0.01028 0.00642 -3.13488 -0.00256 3.13723 -3.13713 0.00266 -3.14062 0.00374 0.00068 -3.13815 3.13873 -0.00564 -0.00106 3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000984 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.484409e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7578 1.7552 1.4112 1.4421 1.4269 1.4333 1.3595 1.4488 1.3529 1.3221 1.3203 1.3643 1.5462 1.5312 1.5235 1.5194 1.0968 1.0971 1.0898 1.5362 1.0957 1.0971 1.0911 1.087 1.4023 1.3975 1.533 1.0956 1.0969 1.3933 1.3906 1.0819 1.0936 1.0941 1.0909 1.3894 1.0811 1.3894 1.082 1.0782 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.0961 107.7109 121.248 109.4544 128.8557 102.5182 102.6956 106.7999 111.8296 109.5828 106.5876 111.2361 110.7173 100.9924 110.0521 109.0719 115.9 110.0558 110.2805 102.8406 110.461 108.0117 111.2407 113.8658 110.1379 114.4178 108.0593 107.4925 110.5079 108.9821 107.0948 111.3509 109.2931 107.7539 108.4953 110.3457 109.5845 123.4967 119.0363 117.4641 114.6525 108.0286 108.6766 109.5284 109.4966 106.1044 122.1893 116.3579 121.4524 122.1478 118.1516 119.6994 110.4725 110.9848 111.4994 108.0359 108.3877 107.3234 119.165 120.1509 120.6842 118.7195 120.882 120.3984 110.3555 122.6329 127.0091 119.1317 119.8219 121.0462 114.9732 121.6883 123.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -11.6987 104.5445 -132.2955 28.7998 151.7956 -87.0995 -12.1169 -131.8015 107.4171 29.4136 -89.3794 150.1089 -173.535 -0.5225 93.2142 -146.9371 -27.9258 -78.3152 41.5335 160.5448 0.577 -178.8931 172.9017 -6.5684 0.3186 -179.1303 -0.3525 179.0887 0.012 179.4507 -53.4468 -173.7668 66.1662 62.9251 -57.3949 -177.4618 -175.9618 63.7182 -56.3487 -51.6084 129.0276 -169.4718 11.1642 72.2062 -107.1578 -34.8357 83.4108 -151.4281 -153.6912 -35.4447 89.7164 80.3316 -161.4219 -36.2609 75.8816 -47.672 -162.9453 -170.3598 66.0865 -49.1868 -44.4965 -168.0502 76.6765 -62.942 174.6352 59.9303 59.2868 -63.1359 -177.8408 176.7096 54.2869 -60.418 -0.3932 179.8221 178.9801 -0.8046 -179.9032 -0.3006 0.6946 -179.7028 -175.651 -55.8387 63.7551 -54.0439 65.7684 -174.6378 61.9194 -178.2683 -58.6744 -179.428 0.5892 0.3686 -179.6141 -0.1458 179.7518 -179.7423 0.1552 -179.9445 0.2128 0.0382 -179.8045 179.8356 -0.3227 -0.0624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489778761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326653 0.000000 2.930595 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2.584765 4.323711 4.469726 5.037416 3.249607 1.402293 5.702043 0.000000 4.042208 4.013480 3.535896 2.739724 4.751639 5.753344 6.571376 2.524855 4.327628 3.630868 5.268905 3.496502 1.397524 6.429512 2.393143 0.000000 4.107940 8.690072 3.020016 5.171314 4.854597 4.212650 5.679242 4.398378 3.156274 4.622257 2.583473 4.978750 5.121112 1.532982 5.051363 6.325013 0.000000 2.684393 2.717608 4.307859 4.869235 5.881087 6.438827 7.995187 3.863309 5.576847 5.569504 6.158076 4.514579 2.438556 6.858849 1.393272 2.774346 6.178724 0.000000 4.541000 2.727017 4.710929 4.122843 6.037427 6.992166 7.930691 3.824831 5.581154 4.915897 6.352474 4.697760 2.440317 7.482118 2.785053 1.390628 7.269169 2.419094 0.000000 5.711510 9.114501 3.707622 3.048613 1.352872 2.214399 1.320321 3.278979 3.561678 3.643267 4.971064 2.527566 4.691107 5.470746 5.648721 5.369880 5.667918 6.944072 6.716033 0.000000 3.987696 1.755178 5.005245 4.997721 6.501937 7.269850 8.546773 4.332458 6.095364 5.739423 6.725467 5.099148 2.802122 7.654395 2.399655 2.391899 7.188866 1.389390 1.389408 7.390305 0.000000 5.744614 10.146073 4.035080 4.484027 2.091684 1.322054 1.364253 4.247939 3.895135 4.691665 4.920004 3.482125 5.683563 4.796306 6.284314 6.700194 4.793403 7.662397 8.009847 2.096703 8.415888 0.000000 4.921524 8.658890 2.077604 2.729725 2.709646 2.782995 3.043217 2.798323 1.096802 2.161084 2.160246 3.290422 4.209964 2.717723 5.019471 5.083706 3.326053 6.350030 6.401950 2.868866 6.929680 2.931007 0.000000 5.290359 6.916696 2.745907 2.087468 4.574806 5.291132 5.474073 2.817889 2.176224 1.097103 2.704999 4.215008 3.339374 4.215189 4.437535 3.419511 4.913693 5.342910 4.526006 4.712166 5.365282 5.736656 3.062896 0.000000 6.138644 8.328278 3.238949 2.051381 3.926073 4.677392 4.170058 3.197443 2.202824 1.089806 3.123283 4.093376 4.279231 4.420569 5.506847 4.465610 5.311168 6.601345 5.752637 3.578368 6.690520 4.744780 2.424318 1.792924 0.000000 4.687227 7.545501 2.561038 3.866803 5.178381 5.259062 6.072972 3.682574 2.131032 2.859955 1.095740 4.975194 4.177271 2.177111 4.595078 4.876250 2.843357 5.549574 5.789436 5.684398 6.070040 5.784664 3.042181 2.591241 3.601607 0.000000 6.035195 9.005220 3.336612 4.057921 5.210500 5.262647 5.446510 4.335784 2.124648 2.724315 1.097090 5.431933 5.245732 2.158645 5.950312 5.842054 3.509519 7.028833 6.937892 5.317360 7.454368 5.377689 2.574279 2.767627 2.919767 1.763800 0.000000 4.144308 6.675480 3.365204 2.589309 2.081883 3.277292 3.993382 2.156819 4.116460 3.920962 5.565139 1.091142 2.781026 6.288974 3.623348 3.364172 6.049937 4.693628 4.494631 2.758876 5.043658 4.148581 4.117414 4.610702 4.420677 5.796444 6.205281 0.000000 2.739820 6.646852 2.770017 3.336046 2.059349 2.544387 4.226900 2.177395 3.896883 4.321746 5.116561 1.086966 2.748178 5.476956 2.967585 3.900262 4.860368 4.198620 4.909979 3.339128 5.016205 3.787277 3.904513 4.971292 5.042481 5.311449 5.984007 1.779662 0.000000 5.934819 9.752393 4.102434 5.756866 6.077679 5.607365 6.398061 5.469006 3.483688 4.709480 2.145217 6.344401 6.257229 1.095627 6.471213 7.189475 2.161784 7.521789 8.155838 6.516101 8.288825 5.815585 3.712763 4.798676 5.128706 2.505197 2.425308 7.333741 6.520524 0.000000 5.768888 10.024719 3.584794 5.067177 4.790946 4.197165 4.779783 4.842273 2.807275 4.176690 2.154537 5.386385 5.974219 1.096867 6.367395 6.991282 2.162300 7.612996 8.148143 5.092739 8.406398 4.180761 2.517283 4.661159 4.432931 3.069705 2.475549 6.374049 5.639050 1.752205 0.000000 4.902533 4.870287 3.776501 2.307939 4.691224 5.825549 6.259860 2.678937 4.244394 3.218118 5.282206 3.629834 2.133110 6.572463 3.370183 1.081858 6.693612 3.856187 2.143603 5.038444 3.374639 6.601969 4.929303 3.042757 3.853398 5.015356 5.680915 3.358961 4.289345 7.338924 7.029222 0.000000 4.800549 9.572851 4.061172 6.206192 5.584649 4.732382 6.223333 5.408474 4.163022 5.657206 3.519376 5.830448 6.132797 2.172294 5.951995 7.374012 1.093646 7.037380 8.288294 6.386199 8.123601 5.201196 4.172008 5.976871 6.277632 3.817969 4.316609 6.918348 5.611007 2.465747 2.515372 7.767841 0.000000 3.661191 7.935781 3.087784 5.292799 5.357503 4.886557 6.468348 4.418611 3.484947 4.789155 2.823686 5.188205 4.816524 2.179112 4.552321 5.976597 1.094141 5.520252 6.756975 6.273183 6.542712 5.637248 3.944171 4.866241 5.618790 2.644405 3.806941 6.216805 4.997238 2.548120 3.077745 6.470087 1.770360 0.000000 3.484889 8.376784 2.481344 4.639020 3.910279 3.214601 4.906414 3.731995 2.897903 4.359963 2.889509 4.060107 4.564390 2.183095 4.519430 5.856167 1.090905 5.753680 6.865641 4.839417 6.804797 3.946867 2.911401 4.827046 5.070547 3.256342 3.881810 5.148290 3.871305 3.077181 2.508560 6.232852 1.771674 1.760126 0.000000 2.791178 2.859910 5.005561 5.845608 6.587305 6.987900 8.724497 4.733078 6.329090 6.489575 6.783420 5.262783 3.414605 7.306779 2.150125 3.855417 6.448649 1.081078 3.399675 7.739330 2.152239 8.258637 7.077493 6.266346 7.545214 6.138002 7.712996 5.508811 4.765015 7.912272 8.099990 4.937249 7.193568 5.705964 6.063154 0.000000 5.622680 2.870929 5.616658 4.722383 6.837628 7.879073 8.623801 4.680988 6.339869 5.477176 7.098127 5.543524 3.419601 8.325290 3.867006 2.156156 8.225553 3.398574 1.081956 7.377847 2.149984 8.828470 7.164264 4.999978 6.195076 6.522587 7.569360 5.209384 5.851374 8.961317 8.980404 2.481998 9.264183 7.716463 7.855838 4.292670 0.000000 6.207668 8.972992 4.143207 2.837929 2.136816 3.239327 2.149325 3.439112 3.934977 3.576563 5.391642 2.854092 4.717965 6.126532 5.843505 5.119488 6.439170 7.043401 6.448070 1.078206 7.288630 3.154867 3.423008 4.581741 3.361281 6.024285 5.622712 2.722623 3.821022 7.135652 5.817501 4.604910 7.240514 6.955137 5.665650 7.928322 6.976061 0.000000 6.349984 11.025019 4.772581 5.467719 3.132105 2.100347 2.155011 5.182681 4.560695 5.520701 5.342066 4.468607 6.596854 4.924846 7.088266 7.676571 4.893668 8.468526 8.971036 3.137803 9.305889 1.079203 3.554814 6.536450 5.542157 6.264202 5.765423 5.183626 4.637301 5.855368 4.161931 7.616473 5.080423 5.846643 4.137827 8.988695 9.819882 4.167607 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4169473 0.1454816 0.1364479 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2178.2660108825 39 39 39 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 -0.0490818135 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.9179093100 39 39 39 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 -0.0494245044 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.3611949871 39 39 39 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 -0.0494128423 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.4989589309 39 39 39 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 -0.0495058054 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.2235516572 39 39 39 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 -0.0493913977 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2181.0940949386 39 39 39 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 -0.0494646516 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.6726461021 39 39 39 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 -0.0494385780 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.4862417354 39 39 39 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 -0.0494382705 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.4910798445 39 39 39 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 -0.0494424044 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.5101870922 39 39 39 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 -0.0494458289 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.5348071898 39 39 39 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 -0.0494469672 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= 602 RedAO= T EigKep= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.36D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69158799388 -1816.89127092469 -0.199682930806 -1817.20238898218 -0.311118057490 -1817.22252964690 -0.020140664722 -1817.23932097355 -0.016791326648 -1817.24015709276 -0.000836119217 -1817.24024848052 -0.000091387756 -1817.24025658723 -0.000008106713 -1817.24025716418 -0.000000576943 -1817.24025724347 -0.000000079292 -1817.24025724866 -0.000000005196 -1817.24025725042 -0.000000001756 -1817.24025725040 0.000000000019 -1817.24025725065 -0.000000000254 -1817.24025725064 0.000000000015 -1817.24025725 15 1.812066689167e+03 -8.666520694000e+03 2.842282324650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 5.95468972e-01 -2.01561272e-02 1.03504695e+00 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004502506 0.002811380 0.013822577 0.002285058 -0.014390806 -0.001966818 -0.008754044 -0.003038180 0.012061750 0.010686596 0.005246476 -0.010209597 0.006013532 -0.008892536 -0.006211952 -0.007507565 -0.007060268 0.016216110 -0.000571915 0.014841680 -0.003840514 0.009303285 -0.008055409 0.003303249 -0.006330956 0.007719604 -0.005029708 -0.008440333 0.003956678 -0.007307256 -0.002343713 -0.000531286 -0.002108304 0.006638488 -0.004865874 0.002537949 0.000279356 0.000268569 -0.000869611 -0.002555043 0.001623594 0.000248979 0.001874617 -0.001862334 -0.003460462 0.001341895 0.002584425 -0.004877503 0.000738354 -0.000951336 0.003659243 -0.001099918 -0.003878444 0.003363158 0.001921683 -0.000367048 -0.005090757 0.009025603 -0.001559694 -0.014662111 -0.001124430 0.006201025 0.001075683 -0.007833916 0.012538215 0.010205615 0.001826272 -0.000866020 0.000938624 0.000563584 -0.001446878 0.000923188 0.000944701 0.000567701 0.000072268 0.001081814 -0.001338527 0.000578118 0.000059102 0.000929804 -0.001502590 -0.000578431 0.000227068 -0.001803590 -0.001729432 -0.000422772 -0.000022422 -0.001938025 -0.000483645 -0.000226380 0.000449221 0.001930601 0.000027732 -0.000470268 0.002009907 0.000144800 -0.001486453 0.000602431 0.001878200 0.000273180 -0.002092990 -0.000695579 0.002400014 -0.000013155 -0.001159439 -0.000085968 -0.000322485 0.000413188 0.000384362 -0.000881915 -0.000736075 -0.000417621 -0.001026137 -0.000082120 -0.000320178 0.000288580 0.000392358 0.016216110 0.005093568 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24467765005 -1817.24467826111 -0.000000611063 -1817.24467825904 0.000000002070 -1817.24467826902 -0.000000009983 -1817.24467826939 -0.000000000367 -1817.24467826951 -0.000000000125 -1817.24467826952 -0.000000000006 -1817.24467826993 -0.000000000412 -1817.24467827 8 1.811397551759e+03 -8.637144994338e+03 2.828017404086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT131138.799S Fri Sep 3 07:55:10 2021 5.00349432e-01 -1.23329032e-01 1.04120255e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2446783 8.176E-9 5.535E-6 6.4941036,-11.3382998,4.8441962,-3.436176,0.0247072,-2.4291603 C01 [X(C15H17Cl2N3O2)] -0.1471168 -0.3454744 -1.0993937 -0.000000175 -0.000000123 0.000007902 0.000002679 -0.000011386 -0.000000587 0.000007492 0.000006205 -0.000004052 0.000000693 0.000007388 0.000002168 -0.000000117 0.000001557 -0.000012042 -0.000003013 0.000014537 -0.000011169 -0.000006485 -0.000011232 0.000003352 0.000000926 -0.000016344 0.000008191 0.000006901 -0.000000568 -0.000008379 -0.000007585 0.000000789 0.000006213 -0.000001530 0.000002417 0.000002878 -0.000006869 0.000011052 -0.000006503 -0.000003637 0.000013608 0.000005166 0.000002624 -0.000000405 -0.000003079 0.000005030 -0.000000857 -0.000016317 0.000001123 -0.000008436 -0.000000765 0.000002213 0.000000102 -0.000003075 -0.000002534 -0.000011367 0.000013125 0.000002398 -0.000007489 0.000000877 -0.000001418 -0.000006542 0.000008730 -0.000003015 0.000021733 -0.000000687 0.000006274 -0.000002229 0.000003418 0.000000856 0.000001466 0.000001647 -0.000000323 0.000000043 0.000000089 -0.000001251 -0.000000854 -0.000002281 -0.000000416 -0.000001316 0.000000030 -0.000001808 -0.000002633 0.000000257 0.000000990 -0.000002760 -0.000000549 0.000003067 -0.000001122 -0.000000347 0.000000408 -0.000000836 0.000000775 -0.000001923 0.000000228 0.000001429 0.000001711 -0.000001657 0.000000293 0.000001455 0.000000572 0.000002107 -0.000002273 0.000000680 0.000002053 -0.000002253 0.000001101 0.000002099 0.000002127 0.000001819 -0.000001358 -0.000002000 -0.000000070 0.000000915 0.000000777 0.000000999 -0.000002506 -0.000001121 0.000001932 -0.000000019 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF132 gas EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF132 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF132/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7578 1.7552 1.4112 1.4421 1.4269 1.4333 1.3595 1.4488 1.3529 1.3221 1.3203 1.3643 1.5462 1.5312 1.5235 1.5194 1.0968 1.0971 1.0898 1.5362 1.0957 1.0971 1.0911 1.087 1.4023 1.3975 1.533 1.0956 1.0969 1.3933 1.3906 1.0819 1.0936 1.0941 1.0909 1.3894 1.0811 1.3894 1.082 1.0782 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.0961 107.7109 121.248 109.4544 128.8557 102.5182 102.6956 106.7999 111.8296 109.5828 106.5876 111.2361 110.7173 100.9924 110.0521 109.0719 115.9 110.0558 110.2805 102.8406 110.461 108.0117 111.2407 113.8658 110.1379 114.4178 108.0593 107.4925 110.5079 108.9821 107.0948 111.3509 109.2931 107.7539 108.4953 110.3457 109.5845 123.4967 119.0363 117.4641 114.6525 108.0286 108.6766 109.5284 109.4966 106.1044 122.1893 116.3579 121.4524 122.1478 118.1516 119.6994 110.4725 110.9848 111.4994 108.0359 108.3877 107.3234 119.165 120.1509 120.6842 118.7195 120.882 120.3984 110.3555 122.6329 127.0091 119.1317 119.8219 121.0462 114.9732 121.6883 123.336 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -11.6987 104.5445 -132.2955 28.7998 151.7956 -87.0995 -12.1169 -131.8015 107.4171 29.4136 -89.3794 150.1089 -173.535 -0.5225 93.2142 -146.9371 -27.9258 -78.3152 41.5335 160.5448 0.577 -178.8931 172.9017 -6.5684 0.3186 -179.1303 -0.3525 179.0887 0.012 179.4507 -53.4468 -173.7668 66.1662 62.9251 -57.3949 -177.4618 -175.9618 63.7182 -56.3487 -51.6084 129.0276 -169.4718 11.1642 72.2062 -107.1578 -34.8357 83.4108 -151.4281 -153.6912 -35.4447 89.7164 80.3316 -161.4219 -36.2609 75.8816 -47.672 -162.9453 -170.3598 66.0865 -49.1868 -44.4965 -168.0502 76.6765 -62.942 174.6352 59.9303 59.2868 -63.1359 -177.8408 176.7096 54.2869 -60.418 -0.3932 179.8221 178.9801 -0.8046 -179.9032 -0.3006 0.6946 -179.7028 -175.651 -55.8387 63.7551 -54.0439 65.7684 -174.6378 61.9194 -178.2683 -58.6744 -179.428 0.5892 0.3686 -179.6141 -0.1458 179.7518 -179.7423 0.1552 -179.9445 0.2128 0.0382 -179.8045 179.8356 -0.3227 -0.0624 179.7793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00156 0.00261 0.00363 0.00413 0.00453 0.00667 0.00862 0.00880 0.00948 0.01328 0.01746 0.01787 0.02120 0.02294 0.02413 0.02514 0.02718 0.03023 0.03336 0.03578 0.03677 0.03766 0.03789 0.03799 0.04129 0.04278 0.04384 0.04536 0.04613 0.04870 0.05052 0.05261 0.05785 0.05947 0.07102 0.07242 0.07327 0.07664 0.08276 0.08961 0.09508 0.09925 0.10388 0.10622 0.10771 0.11306 0.11318 0.11561 0.11621 0.11759 0.12248 0.12285 0.13371 0.14780 0.15359 0.15941 0.16177 0.16413 0.17310 0.18413 0.19394 0.20251 0.20458 0.21141 0.21384 0.21922 0.23333 0.24066 0.24522 0.24732 0.24879 0.25660 0.25840 0.26218 0.27943 0.28729 0.29276 0.30120 0.30855 0.31564 0.32111 0.32325 0.32654 0.32966 0.33064 0.33168 0.33347 0.33596 0.34039 0.34285 0.34317 0.35131 0.35296 0.36021 0.36257 0.36464 0.36688 0.37090 0.37210 0.37854 0.39307 0.40071 0.41205 0.42680 0.45196 0.45748 0.46336 0.50280 0.50859 0.52500 0.60051 Angle between quadratic step and forces= 74.43 degrees. 1 2 0.00023880 0.00000003 0.00000002 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 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 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 3.32185 3.31681 2.66680 2.72526 2.69639 2.70863 2.56904 2.73784 2.55656 2.49832 2.49505 2.57807 2.92196 2.89355 2.87909 2.87118 2.07266 2.07322 2.05943 2.90291 2.07065 2.07320 2.06196 2.05407 2.64995 2.64094 2.89692 2.07043 2.07278 2.63290 2.62791 2.04442 2.06669 2.06763 2.06151 2.62557 2.04294 2.62560 2.04460 2.03751 2.03940 1.90409 1.87991 2.11618 1.91034 2.24896 1.78928 1.79238 1.86401 1.95179 1.91258 1.86031 1.94144 1.93238 1.76265 1.92077 1.90366 2.02284 1.92084 1.92476 1.79491 1.92791 1.88516 1.94152 1.98733 1.92227 1.99697 1.88599 1.87610 1.92873 1.90210 1.86916 1.94344 1.90752 1.88066 1.89360 1.92590 1.91261 2.15542 2.07758 2.05014 2.00106 1.88545 1.89677 1.91163 1.91108 1.85187 2.13261 2.03083 2.11974 2.13188 2.06213 2.08915 1.92811 1.93705 1.94603 1.88558 1.89172 1.87315 2.07982 2.09703 2.10634 2.07205 2.10979 2.10135 1.92607 2.14035 2.21673 2.07924 2.09129 2.11265 2.00666 2.12386 2.15262 -0.20418 1.82465 -2.30899 0.50265 2.64933 -1.52017 -0.21148 -2.30037 1.87478 0.51336 -1.55996 2.61989 -3.02876 -0.00912 1.62690 -2.56454 -0.48740 -1.36686 0.72490 2.80203 0.01007 -3.12227 3.01770 -0.11464 0.00556 -3.12641 -0.00615 3.12569 0.00021 3.13201 -0.93282 -3.03280 1.15482 1.09825 -1.00173 -3.09729 -3.07111 1.11209 -0.98347 -0.90074 2.25196 -2.95784 0.19485 1.26024 -1.87026 -0.60800 1.45579 -2.64292 -2.68242 -0.61863 1.56585 1.40205 -2.81734 -0.63287 1.32438 -0.83203 -2.84393 -2.97334 1.15343 -0.85847 -0.77661 -2.93303 1.33826 -1.09855 3.04796 1.04598 1.03475 -1.10193 -3.10391 3.08416 0.94748 -1.05449 -0.00686 3.13849 3.12379 -0.01404 -3.13990 -0.00525 0.01212 -3.13641 -3.06569 -0.97457 1.11274 -0.94324 1.14787 -3.04800 1.08070 -3.11137 -1.02406 -3.13161 0.01028 0.00643 -3.13486 -0.00254 3.13726 -3.13710 0.00271 -3.14062 0.00371 0.00067 -3.13818 3.13872 -0.00563 -0.00109 3.13774 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 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0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00006 0.00003 0.00005 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00009 -0.00000 0.00006 -0.00003 -0.00005 -0.00005 -0.00010 -0.00004 -0.00008 0.00008 0.00008 0.00010 -0.00006 -0.00001 -0.00011 -0.00012 -0.00014 -0.00017 -0.00018 -0.00020 -0.00002 -0.00002 0.00004 0.00004 0.00003 -0.00001 0.00003 0.00004 -0.00004 0.00001 0.00028 0.00027 0.00030 0.00022 0.00020 0.00023 0.00024 0.00022 0.00026 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00012 0.00011 0.00014 0.00011 0.00010 0.00013 0.00013 0.00012 0.00015 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 -0.00006 -0.00011 -0.00009 -0.00009 -0.00007 -0.00004 -0.00005 -0.00002 0.00005 0.00007 0.00003 0.00005 -0.00020 -0.00023 -0.00019 -0.00022 -0.00024 -0.00020 -0.00024 -0.00026 -0.00022 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00006 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00006 -0.00001 0.00001 0.00003 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00006 0.00003 0.00005 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00004 0.00003 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00009 -0.00000 0.00006 -0.00003 -0.00005 -0.00005 -0.00010 -0.00004 -0.00008 0.00008 0.00008 0.00010 -0.00006 -0.00001 -0.00011 -0.00012 -0.00014 -0.00017 -0.00018 -0.00020 -0.00002 -0.00002 0.00004 0.00004 0.00003 -0.00001 0.00003 0.00004 -0.00004 0.00001 0.00028 0.00027 0.00030 0.00022 0.00020 0.00023 0.00024 0.00022 0.00026 -0.00002 -0.00004 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00012 0.00011 0.00014 0.00011 0.00010 0.00013 0.00013 0.00012 0.00015 -0.00008 -0.00006 -0.00006 -0.00008 -0.00006 -0.00006 -0.00011 -0.00009 -0.00009 -0.00007 -0.00004 -0.00005 -0.00002 0.00005 0.00007 0.00003 0.00005 -0.00020 -0.00023 -0.00019 -0.00022 -0.00024 -0.00020 -0.00024 -0.00026 -0.00022 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00006 0.00001 0.00003 0.00002 0.00004 0.00000 -0.00002 0.00003 0.00001 3.32189 3.31687 2.66679 2.72527 2.69642 2.70863 2.56905 2.73782 2.55653 2.49830 2.49504 2.57805 2.92194 2.89353 2.87905 2.87119 2.07266 2.07322 2.05944 2.90290 2.07065 2.07320 2.06196 2.05407 2.64995 2.64095 2.89691 2.07043 2.07278 2.63291 2.62791 2.04442 2.06670 2.06763 2.06151 2.62556 2.04293 2.62558 2.04460 2.03752 2.03940 1.90411 1.87990 2.11616 1.91033 2.24899 1.78930 1.79239 1.86399 1.95178 1.91260 1.86025 1.94146 1.93243 1.76265 1.92077 1.90366 2.02282 1.92086 1.92476 1.79490 1.92791 1.88516 1.94152 1.98735 1.92225 1.99699 1.88598 1.87611 1.92873 1.90209 1.86914 1.94342 1.90755 1.88067 1.89359 1.92592 1.91258 2.15542 2.07761 2.05010 2.00107 1.88545 1.89678 1.91161 1.91108 1.85186 2.13260 2.03079 2.11979 2.13189 2.06213 2.08914 1.92811 1.93705 1.94605 1.88556 1.89170 1.87317 2.07978 2.09705 2.10635 2.07204 2.10979 2.10136 1.92606 2.14036 2.21671 2.07923 2.09127 2.11268 2.00664 2.12387 2.15263 -0.20409 1.82464 -2.30893 0.50262 2.64928 -1.52023 -0.21158 -2.30041 1.87471 0.51344 -1.55989 2.61999 -3.02882 -0.00913 1.62679 -2.56465 -0.48753 -1.36703 0.72472 2.80184 0.01005 -3.12229 3.01774 -0.11460 0.00559 -3.12643 -0.00612 3.12572 0.00017 3.13201 -0.93254 -3.03253 1.15512 1.09847 -1.00153 -3.09706 -3.07087 1.11232 -0.98321 -0.90076 2.25192 -2.95786 0.19481 1.26024 -1.87027 -0.60802 1.45577 -2.64295 -2.68243 -0.61864 1.56583 1.40203 -2.81737 -0.63290 1.32450 -0.83192 -2.84379 -2.97323 1.15353 -0.85834 -0.77648 -2.93291 1.33841 -1.09863 3.04790 1.04592 1.03467 -1.10199 -3.10397 3.08406 0.94740 -1.05458 -0.00693 3.13845 3.12374 -0.01407 -3.13985 -0.00518 0.01216 -3.13636 -3.06589 -0.97480 1.11255 -0.94346 1.14763 -3.04820 1.08046 -3.11163 -1.02428 -3.13159 0.01029 0.00643 -3.13488 -0.00256 3.13722 -3.13713 0.00265 -3.14062 0.00374 0.00069 -3.13814 3.13873 -0.00565 -0.00106 3.13775 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001050 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.620222e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7578 1.7552 1.4112 1.4421 1.4269 1.4333 1.3595 1.4488 1.3529 1.3221 1.3203 1.3643 1.5462 1.5312 1.5235 1.5194 1.0968 1.0971 1.0898 1.5362 1.0957 1.0971 1.0911 1.087 1.4023 1.3975 1.533 1.0956 1.0969 1.3933 1.3906 1.0819 1.0936 1.0941 1.0909 1.3894 1.0811 1.3894 1.082 1.0782 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.0961 107.7109 121.248 109.4544 128.8557 102.5182 102.6956 106.7999 111.8296 109.5828 106.5876 111.2361 110.7173 100.9924 110.0521 109.0719 115.9 110.0558 110.2805 102.8406 110.461 108.0117 111.2407 113.8658 110.1379 114.4178 108.0593 107.4925 110.5079 108.9821 107.0948 111.3509 109.2931 107.7539 108.4953 110.3457 109.5845 123.4967 119.0363 117.4641 114.6525 108.0286 108.6766 109.5284 109.4966 106.1044 122.1893 116.3579 121.4524 122.1478 118.1516 119.6994 110.4725 110.9848 111.4994 108.0359 108.3877 107.3234 119.165 120.1509 120.6842 118.7195 120.882 120.3984 110.3555 122.6329 127.0091 119.1317 119.8219 121.0462 114.9732 121.6883 123.336 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -11.6987 104.5445 -132.2955 28.7998 151.7956 -87.0995 -12.1169 -131.8015 107.4171 29.4136 -89.3794 150.1089 -173.535 -0.5225 93.2142 -146.9371 -27.9258 -78.3152 41.5335 160.5448 0.577 -178.8931 172.9017 -6.5684 0.3186 -179.1303 -0.3525 179.0887 0.012 179.4507 -53.4468 -173.7668 66.1662 62.9251 -57.3949 -177.4618 -175.9618 63.7182 -56.3487 -51.6084 129.0276 -169.4718 11.1642 72.2062 -107.1578 -34.8357 83.4108 -151.4281 -153.6912 -35.4447 89.7164 80.3316 -161.4219 -36.2609 75.8816 -47.672 -162.9453 -170.3598 66.0865 -49.1868 -44.4965 -168.0502 76.6765 -62.942 174.6352 59.9303 59.2868 -63.1359 -177.8408 176.7096 54.2869 -60.418 -0.3932 179.8221 178.9801 -0.8046 -179.9032 -0.3006 0.6946 -179.7028 -175.651 -55.8387 63.7551 -54.0439 65.7684 -174.6378 61.9194 -178.2683 -58.6744 -179.428 0.5892 0.3686 -179.6141 -0.1458 179.7518 -179.7423 0.1552 -179.9445 0.2128 0.0382 -179.8045 179.8356 -0.3227 -0.0624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.5348071898 39 39 39 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 -0.0494469672 0.000000 5.383684 0.000000 3.018789 6.714854 0.000000 4.593898 6.701850 2.278476 0.000000 4.426724 8.224170 2.860667 2.857748 0.000000 4.465270 8.975083 3.155898 3.916188 1.359479 0.000000 6.450174 10.286900 4.381541 4.123559 2.194577 2.265384 0.000000 3.190762 6.087587 1.411212 1.426866 2.474082 3.315784 4.307568 0.000000 4.436149 7.789761 1.442145 2.312209 3.206396 3.469634 4.005509 2.324420 0.000000 5.120828 7.399377 2.288863 1.433343 3.599905 4.332983 4.378071 2.309712 1.523548 0.000000 4.978228 8.302374 2.427099 3.677525 4.603031 4.580583 5.191194 3.612432 1.519361 2.579126 0.000000 3.438612 6.802950 2.450542 2.384637 1.448800 2.447581 3.602936 1.546237 3.307806 3.473853 4.699331 0.000000 2.771779 4.557269 2.405116 2.441976 3.816764 4.621664 5.790290 1.531198 3.510884 3.303386 4.481653 2.531900 0.000000 5.154380 9.207797 3.143855 4.859835 4.987242 4.528192 5.400013 4.509409 2.568639 3.945434 1.536156 5.287324 5.422536 0.000000 1.757845 4.013005 2.986963 3.762688 4.553097 5.073689 6.647112 2.584765 4.323711 4.469726 5.037416 3.249607 1.402293 5.702043 0.000000 4.042208 4.013480 3.535896 2.739724 4.751639 5.753344 6.571376 2.524855 4.327628 3.630868 5.268905 3.496502 1.397524 6.429512 2.393143 0.000000 4.107940 8.690072 3.020016 5.171314 4.854597 4.212650 5.679242 4.398378 3.156274 4.622257 2.583473 4.978750 5.121112 1.532982 5.051363 6.325013 0.000000 2.684393 2.717608 4.307859 4.869235 5.881087 6.438827 7.995187 3.863309 5.576847 5.569504 6.158076 4.514579 2.438556 6.858849 1.393272 2.774346 6.178724 0.000000 4.541000 2.727017 4.710929 4.122843 6.037427 6.992166 7.930691 3.824831 5.581154 4.915897 6.352474 4.697760 2.440317 7.482118 2.785053 1.390628 7.269169 2.419094 0.000000 5.711510 9.114501 3.707622 3.048613 1.352872 2.214399 1.320321 3.278979 3.561678 3.643267 4.971064 2.527566 4.691107 5.470746 5.648721 5.369880 5.667918 6.944072 6.716033 0.000000 3.987696 1.755178 5.005245 4.997721 6.501937 7.269850 8.546773 4.332458 6.095364 5.739423 6.725467 5.099148 2.802122 7.654395 2.399655 2.391899 7.188866 1.389390 1.389408 7.390305 0.000000 5.744614 10.146073 4.035080 4.484027 2.091684 1.322054 1.364253 4.247939 3.895135 4.691665 4.920004 3.482125 5.683563 4.796306 6.284314 6.700194 4.793403 7.662397 8.009847 2.096703 8.415888 0.000000 4.921524 8.658890 2.077604 2.729725 2.709646 2.782995 3.043217 2.798323 1.096802 2.161084 2.160246 3.290422 4.209964 2.717723 5.019471 5.083706 3.326053 6.350030 6.401950 2.868866 6.929680 2.931007 0.000000 5.290359 6.916696 2.745907 2.087468 4.574806 5.291132 5.474073 2.817889 2.176224 1.097103 2.704999 4.215008 3.339374 4.215189 4.437535 3.419511 4.913693 5.342910 4.526006 4.712166 5.365282 5.736656 3.062896 0.000000 6.138644 8.328278 3.238949 2.051381 3.926073 4.677392 4.170058 3.197443 2.202824 1.089806 3.123283 4.093376 4.279231 4.420569 5.506847 4.465610 5.311168 6.601345 5.752637 3.578368 6.690520 4.744780 2.424318 1.792924 0.000000 4.687227 7.545501 2.561038 3.866803 5.178381 5.259062 6.072972 3.682574 2.131032 2.859955 1.095740 4.975194 4.177271 2.177111 4.595078 4.876250 2.843357 5.549574 5.789436 5.684398 6.070040 5.784664 3.042181 2.591241 3.601607 0.000000 6.035195 9.005220 3.336612 4.057921 5.210500 5.262647 5.446510 4.335784 2.124648 2.724315 1.097090 5.431933 5.245732 2.158645 5.950312 5.842054 3.509519 7.028833 6.937892 5.317360 7.454368 5.377689 2.574279 2.767627 2.919767 1.763800 0.000000 4.144308 6.675480 3.365204 2.589309 2.081883 3.277292 3.993382 2.156819 4.116460 3.920962 5.565139 1.091142 2.781026 6.288974 3.623348 3.364172 6.049937 4.693628 4.494631 2.758876 5.043658 4.148581 4.117414 4.610702 4.420677 5.796444 6.205281 0.000000 2.739820 6.646852 2.770017 3.336046 2.059349 2.544387 4.226900 2.177395 3.896883 4.321746 5.116561 1.086966 2.748178 5.476956 2.967585 3.900262 4.860368 4.198620 4.909979 3.339128 5.016205 3.787277 3.904513 4.971292 5.042481 5.311449 5.984007 1.779662 0.000000 5.934819 9.752393 4.102434 5.756866 6.077679 5.607365 6.398061 5.469006 3.483688 4.709480 2.145217 6.344401 6.257229 1.095627 6.471213 7.189475 2.161784 7.521789 8.155838 6.516101 8.288825 5.815585 3.712763 4.798676 5.128706 2.505197 2.425308 7.333741 6.520524 0.000000 5.768888 10.024719 3.584794 5.067177 4.790946 4.197165 4.779783 4.842273 2.807275 4.176690 2.154537 5.386385 5.974219 1.096867 6.367395 6.991282 2.162300 7.612996 8.148143 5.092739 8.406398 4.180761 2.517283 4.661159 4.432931 3.069705 2.475549 6.374049 5.639050 1.752205 0.000000 4.902533 4.870287 3.776501 2.307939 4.691224 5.825549 6.259860 2.678937 4.244394 3.218118 5.282206 3.629834 2.133110 6.572463 3.370183 1.081858 6.693612 3.856187 2.143603 5.038444 3.374639 6.601969 4.929303 3.042757 3.853398 5.015356 5.680915 3.358961 4.289345 7.338924 7.029222 0.000000 4.800549 9.572851 4.061172 6.206192 5.584649 4.732382 6.223333 5.408474 4.163022 5.657206 3.519376 5.830448 6.132797 2.172294 5.951995 7.374012 1.093646 7.037380 8.288294 6.386199 8.123601 5.201196 4.172008 5.976871 6.277632 3.817969 4.316609 6.918348 5.611007 2.465747 2.515372 7.767841 0.000000 3.661191 7.935781 3.087784 5.292799 5.357503 4.886557 6.468348 4.418611 3.484947 4.789155 2.823686 5.188205 4.816524 2.179112 4.552321 5.976597 1.094141 5.520252 6.756975 6.273183 6.542712 5.637248 3.944171 4.866241 5.618790 2.644405 3.806941 6.216805 4.997238 2.548120 3.077745 6.470087 1.770360 0.000000 3.484889 8.376784 2.481344 4.639020 3.910279 3.214601 4.906414 3.731995 2.897903 4.359963 2.889509 4.060107 4.564390 2.183095 4.519430 5.856167 1.090905 5.753680 6.865641 4.839417 6.804797 3.946867 2.911401 4.827046 5.070547 3.256342 3.881810 5.148290 3.871305 3.077181 2.508560 6.232852 1.771674 1.760126 0.000000 2.791178 2.859910 5.005561 5.845608 6.587305 6.987900 8.724497 4.733078 6.329090 6.489575 6.783420 5.262783 3.414605 7.306779 2.150125 3.855417 6.448649 1.081078 3.399675 7.739330 2.152239 8.258637 7.077493 6.266346 7.545214 6.138002 7.712996 5.508811 4.765015 7.912272 8.099990 4.937249 7.193568 5.705964 6.063154 0.000000 5.622680 2.870929 5.616658 4.722383 6.837628 7.879073 8.623801 4.680988 6.339869 5.477176 7.098127 5.543524 3.419601 8.325290 3.867006 2.156156 8.225553 3.398574 1.081956 7.377847 2.149984 8.828470 7.164264 4.999978 6.195076 6.522587 7.569360 5.209384 5.851374 8.961317 8.980404 2.481998 9.264183 7.716463 7.855838 4.292670 0.000000 6.207668 8.972992 4.143207 2.837929 2.136816 3.239327 2.149325 3.439112 3.934977 3.576563 5.391642 2.854092 4.717965 6.126532 5.843505 5.119488 6.439170 7.043401 6.448070 1.078206 7.288630 3.154867 3.423008 4.581741 3.361281 6.024285 5.622712 2.722623 3.821022 7.135652 5.817501 4.604910 7.240514 6.955137 5.665650 7.928322 6.976061 0.000000 6.349984 11.025019 4.772581 5.467719 3.132105 2.100347 2.155011 5.182681 4.560695 5.520701 5.342066 4.468607 6.596854 4.924846 7.088266 7.676571 4.893668 8.468526 8.971036 3.137803 9.305889 1.079203 3.554814 6.536450 5.542157 6.264202 5.765423 5.183626 4.637301 5.855368 4.161931 7.616473 5.080423 5.846643 4.137827 8.988695 9.819882 4.167607 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4169473 0.1454816 0.1364479 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= 602 RedAO= T EigKep= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.36D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24467826981 -1817.24467827 1 1.811397549912e+03 -8.637144995999e+03 2.828017407595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.33% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.62D+02 5.96D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 5.42D+01 8.46D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 4.99D-01 5.29D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.83D-03 3.38D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 8.28D-06 2.84D-04. 108 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.75D-08 1.35D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.51D-11 3.47D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.32D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.04D-14 Solved reduced A of dimension 743 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.116 -4.094 187.576 5.409 -24.710 191.656 395.107 -2.984 289.052 6.925 -60.543 311.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125994.300S Fri Sep 3 10:08:15 2021 5.00349891e-01 -1.23328712e-01 1.04120229e+00 2.90116051e+02 -4.09397815e+00 1.87576328e+02 5.40891063e+00 -2.47097658e+01 1.91655808e+02 -0.0004 0.0017 0.0020 1.3480 2.3596 4.9372 25.3375 30.7145 44.6590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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0.000000787 0.000006221 -0.000001528 0.000002417 0.000002873 -0.000006869 0.000011085 -0.000006482 -0.000003630 0.000013615 0.000005165 0.000002630 -0.000000404 -0.000003091 0.000005023 -0.000000915 -0.000016284 0.000001133 -0.000008473 -0.000000788 0.000002216 0.000000099 -0.000003070 -0.000002529 -0.000011388 0.000013109 0.000002401 -0.000007553 0.000000897 -0.000001435 -0.000006523 0.000008749 -0.000003029 0.000021834 -0.000000683 0.000006290 -0.000002226 0.000003392 0.000000855 0.000001465 0.000001644 -0.000000322 0.000000042 0.000000089 -0.000001250 -0.000000858 -0.000002279 -0.000000416 -0.000001315 0.000000030 -0.000001808 -0.000002634 0.000000260 0.000001002 -0.000002763 -0.000000556 0.000003067 -0.000001127 -0.000000344 0.000000404 -0.000000836 0.000000776 -0.000001923 0.000000228 0.000001430 0.000001713 -0.000001640 0.000000280 0.000001453 0.000000573 0.000002110 -0.000002274 0.000000680 0.000002053 -0.000002255 0.000001100 0.000002098 0.000002128 0.000001828 -0.000001363 -0.000002004 -0.000000062 0.000000922 0.000000783 0.000000997 -0.000002514 -0.000001122 0.000001931 -0.000000017 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF132/ #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 propiconazole_RR CONF132 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.5348071898 39 39 39 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 -0.0494469672 0.000000 5.383684 0.000000 3.018789 6.714854 0.000000 4.593898 6.701850 2.278476 0.000000 4.426724 8.224170 2.860667 2.857748 0.000000 4.465270 8.975083 3.155898 3.916188 1.359479 0.000000 6.450174 10.286900 4.381541 4.123559 2.194577 2.265384 0.000000 3.190762 6.087587 1.411212 1.426866 2.474082 3.315784 4.307568 0.000000 4.436149 7.789761 1.442145 2.312209 3.206396 3.469634 4.005509 2.324420 0.000000 5.120828 7.399377 2.288863 1.433343 3.599905 4.332983 4.378071 2.309712 1.523548 0.000000 4.978228 8.302374 2.427099 3.677525 4.603031 4.580583 5.191194 3.612432 1.519361 2.579126 0.000000 3.438612 6.802950 2.450542 2.384637 1.448800 2.447581 3.602936 1.546237 3.307806 3.473853 4.699331 0.000000 2.771779 4.557269 2.405116 2.441976 3.816764 4.621664 5.790290 1.531198 3.510884 3.303386 4.481653 2.531900 0.000000 5.154380 9.207797 3.143855 4.859835 4.987242 4.528192 5.400013 4.509409 2.568639 3.945434 1.536156 5.287324 5.422536 0.000000 1.757845 4.013005 2.986963 3.762688 4.553097 5.073689 6.647112 2.584765 4.323711 4.469726 5.037416 3.249607 1.402293 5.702043 0.000000 4.042208 4.013480 3.535896 2.739724 4.751639 5.753344 6.571376 2.524855 4.327628 3.630868 5.268905 3.496502 1.397524 6.429512 2.393143 0.000000 4.107940 8.690072 3.020016 5.171314 4.854597 4.212650 5.679242 4.398378 3.156274 4.622257 2.583473 4.978750 5.121112 1.532982 5.051363 6.325013 0.000000 2.684393 2.717608 4.307859 4.869235 5.881087 6.438827 7.995187 3.863309 5.576847 5.569504 6.158076 4.514579 2.438556 6.858849 1.393272 2.774346 6.178724 0.000000 4.541000 2.727017 4.710929 4.122843 6.037427 6.992166 7.930691 3.824831 5.581154 4.915897 6.352474 4.697760 2.440317 7.482118 2.785053 1.390628 7.269169 2.419094 0.000000 5.711510 9.114501 3.707622 3.048613 1.352872 2.214399 1.320321 3.278979 3.561678 3.643267 4.971064 2.527566 4.691107 5.470746 5.648721 5.369880 5.667918 6.944072 6.716033 0.000000 3.987696 1.755178 5.005245 4.997721 6.501937 7.269850 8.546773 4.332458 6.095364 5.739423 6.725467 5.099148 2.802122 7.654395 2.399655 2.391899 7.188866 1.389390 1.389408 7.390305 0.000000 5.744614 10.146073 4.035080 4.484027 2.091684 1.322054 1.364253 4.247939 3.895135 4.691665 4.920004 3.482125 5.683563 4.796306 6.284314 6.700194 4.793403 7.662397 8.009847 2.096703 8.415888 0.000000 4.921524 8.658890 2.077604 2.729725 2.709646 2.782995 3.043217 2.798323 1.096802 2.161084 2.160246 3.290422 4.209964 2.717723 5.019471 5.083706 3.326053 6.350030 6.401950 2.868866 6.929680 2.931007 0.000000 5.290359 6.916696 2.745907 2.087468 4.574806 5.291132 5.474073 2.817889 2.176224 1.097103 2.704999 4.215008 3.339374 4.215189 4.437535 3.419511 4.913693 5.342910 4.526006 4.712166 5.365282 5.736656 3.062896 0.000000 6.138644 8.328278 3.238949 2.051381 3.926073 4.677392 4.170058 3.197443 2.202824 1.089806 3.123283 4.093376 4.279231 4.420569 5.506847 4.465610 5.311168 6.601345 5.752637 3.578368 6.690520 4.744780 2.424318 1.792924 0.000000 4.687227 7.545501 2.561038 3.866803 5.178381 5.259062 6.072972 3.682574 2.131032 2.859955 1.095740 4.975194 4.177271 2.177111 4.595078 4.876250 2.843357 5.549574 5.789436 5.684398 6.070040 5.784664 3.042181 2.591241 3.601607 0.000000 6.035195 9.005220 3.336612 4.057921 5.210500 5.262647 5.446510 4.335784 2.124648 2.724315 1.097090 5.431933 5.245732 2.158645 5.950312 5.842054 3.509519 7.028833 6.937892 5.317360 7.454368 5.377689 2.574279 2.767627 2.919767 1.763800 0.000000 4.144308 6.675480 3.365204 2.589309 2.081883 3.277292 3.993382 2.156819 4.116460 3.920962 5.565139 1.091142 2.781026 6.288974 3.623348 3.364172 6.049937 4.693628 4.494631 2.758876 5.043658 4.148581 4.117414 4.610702 4.420677 5.796444 6.205281 0.000000 2.739820 6.646852 2.770017 3.336046 2.059349 2.544387 4.226900 2.177395 3.896883 4.321746 5.116561 1.086966 2.748178 5.476956 2.967585 3.900262 4.860368 4.198620 4.909979 3.339128 5.016205 3.787277 3.904513 4.971292 5.042481 5.311449 5.984007 1.779662 0.000000 5.934819 9.752393 4.102434 5.756866 6.077679 5.607365 6.398061 5.469006 3.483688 4.709480 2.145217 6.344401 6.257229 1.095627 6.471213 7.189475 2.161784 7.521789 8.155838 6.516101 8.288825 5.815585 3.712763 4.798676 5.128706 2.505197 2.425308 7.333741 6.520524 0.000000 5.768888 10.024719 3.584794 5.067177 4.790946 4.197165 4.779783 4.842273 2.807275 4.176690 2.154537 5.386385 5.974219 1.096867 6.367395 6.991282 2.162300 7.612996 8.148143 5.092739 8.406398 4.180761 2.517283 4.661159 4.432931 3.069705 2.475549 6.374049 5.639050 1.752205 0.000000 4.902533 4.870287 3.776501 2.307939 4.691224 5.825549 6.259860 2.678937 4.244394 3.218118 5.282206 3.629834 2.133110 6.572463 3.370183 1.081858 6.693612 3.856187 2.143603 5.038444 3.374639 6.601969 4.929303 3.042757 3.853398 5.015356 5.680915 3.358961 4.289345 7.338924 7.029222 0.000000 4.800549 9.572851 4.061172 6.206192 5.584649 4.732382 6.223333 5.408474 4.163022 5.657206 3.519376 5.830448 6.132797 2.172294 5.951995 7.374012 1.093646 7.037380 8.288294 6.386199 8.123601 5.201196 4.172008 5.976871 6.277632 3.817969 4.316609 6.918348 5.611007 2.465747 2.515372 7.767841 0.000000 3.661191 7.935781 3.087784 5.292799 5.357503 4.886557 6.468348 4.418611 3.484947 4.789155 2.823686 5.188205 4.816524 2.179112 4.552321 5.976597 1.094141 5.520252 6.756975 6.273183 6.542712 5.637248 3.944171 4.866241 5.618790 2.644405 3.806941 6.216805 4.997238 2.548120 3.077745 6.470087 1.770360 0.000000 3.484889 8.376784 2.481344 4.639020 3.910279 3.214601 4.906414 3.731995 2.897903 4.359963 2.889509 4.060107 4.564390 2.183095 4.519430 5.856167 1.090905 5.753680 6.865641 4.839417 6.804797 3.946867 2.911401 4.827046 5.070547 3.256342 3.881810 5.148290 3.871305 3.077181 2.508560 6.232852 1.771674 1.760126 0.000000 2.791178 2.859910 5.005561 5.845608 6.587305 6.987900 8.724497 4.733078 6.329090 6.489575 6.783420 5.262783 3.414605 7.306779 2.150125 3.855417 6.448649 1.081078 3.399675 7.739330 2.152239 8.258637 7.077493 6.266346 7.545214 6.138002 7.712996 5.508811 4.765015 7.912272 8.099990 4.937249 7.193568 5.705964 6.063154 0.000000 5.622680 2.870929 5.616658 4.722383 6.837628 7.879073 8.623801 4.680988 6.339869 5.477176 7.098127 5.543524 3.419601 8.325290 3.867006 2.156156 8.225553 3.398574 1.081956 7.377847 2.149984 8.828470 7.164264 4.999978 6.195076 6.522587 7.569360 5.209384 5.851374 8.961317 8.980404 2.481998 9.264183 7.716463 7.855838 4.292670 0.000000 6.207668 8.972992 4.143207 2.837929 2.136816 3.239327 2.149325 3.439112 3.934977 3.576563 5.391642 2.854092 4.717965 6.126532 5.843505 5.119488 6.439170 7.043401 6.448070 1.078206 7.288630 3.154867 3.423008 4.581741 3.361281 6.024285 5.622712 2.722623 3.821022 7.135652 5.817501 4.604910 7.240514 6.955137 5.665650 7.928322 6.976061 0.000000 6.349984 11.025019 4.772581 5.467719 3.132105 2.100347 2.155011 5.182681 4.560695 5.520701 5.342066 4.468607 6.596854 4.924846 7.088266 7.676571 4.893668 8.468526 8.971036 3.137803 9.305889 1.079203 3.554814 6.536450 5.542157 6.264202 5.765423 5.183626 4.637301 5.855368 4.161931 7.616473 5.080423 5.846643 4.137827 8.988695 9.819882 4.167607 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4169473 0.1454816 0.1364479 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= 602 RedAO= T EigKep= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.36D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24467826962 -1817.24467826963 -0.000000000008 -1817.24467826985 -0.000000000226 -1817.24467827 3 1.811397550977e+03 -8.637144996779e+03 2.828017407309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT2201.600S Fri Sep 3 10:10:38 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Wavefunction propiconazole_RR CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2446783 RMSD=5.276e-10 Dipole=-0.1471168,-0.3454745,-1.0993935 Quadrupole=6.4941024,-11.338298,4.8441956,-3.4361769,0.0247075,-2.4291601 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.147993227 -1.4315730056 2.071398664 0 1.371271603 -5.4419143325 -1.1832976363 0 -0.9310491715 0.7306895815 0.1157578245 0 0.4114750263 1.1728750048 -1.671294059 0 1.1876390863 2.5608839484 0.7030946272 0 0.5059339946 2.9773981508 1.80308404 0 0.8784589669 4.7114331679 0.3937173464 0 0.3607108971 0.5109675816 -0.4082625298 0 -1.5926178102 1.7435875216 -0.6691919416 0 -0.927972005 1.54061955 -2.0250126098 0 -3.0968764853 1.5336339012 -0.629413465 0 1.45581289 1.1559285718 0.4724329615 0 0.6039104877 -0.9931417099 -0.5601749692 0 -3.7643286504 1.9690834392 0.6838524188 0 0.4021086817 -1.918099186 0.4743080136 0 1.0637683781 -1.4856546667 -1.7845262964 0 -3.3069670627 1.1902372339 1.9225021569 0 0.6335635745 -3.2793007892 0.287852397 0 1.3041891133 -2.8391709351 -1.9943753392 0 1.3911172314 3.6109504351 -0.1252894454 0 1.0813844768 -3.726780359 -0.948927411 0 0.3496951139 4.2695351291 1.5711392103 0 -1.3359761545 2.7318627181 -0.2686645922 0 -1.4116221489 0.7325205251 -2.5877684027 0 -0.8801055919 2.4442693008 -2.6323035104 0 -3.2975224556 0.4751581668 -0.8294523903 0 -3.5318137216 2.1064880331 -1.4578307401 0 2.4154465751 1.0508332339 -0.0361419314 0 1.5007066655 0.6637635453 1.4405514801 0 -4.8483207892 1.8636270428 0.5645308444 0 -3.577536968 3.0393398373 0.8347745114 0 1.2279599573 -0.781075501 -2.5889060582 0 -3.8778469362 1.5009337588 2.8020614823 0 -3.4542824573 0.1147391447 1.7855816367 0 -2.2471625066 1.3496026376 2.1261952172 0 0.4651195887 -3.9747429017 1.0982329782 0 1.6563823819 -3.198681654 -2.9521544111 0 1.8979577707 3.5149163576 -1.0720826148 0 -0.1527931032 4.9151457804 2.2749651815 Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF132/ #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 propiconazole_RR CONF132 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2180.5348071898 39 39 39 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 -0.0494469672 0.000000 5.383684 0.000000 3.018789 6.714854 0.000000 4.593898 6.701850 2.278476 0.000000 4.426724 8.224170 2.860667 2.857748 0.000000 4.465270 8.975083 3.155898 3.916188 1.359479 0.000000 6.450174 10.286900 4.381541 4.123559 2.194577 2.265384 0.000000 3.190762 6.087587 1.411212 1.426866 2.474082 3.315784 4.307568 0.000000 4.436149 7.789761 1.442145 2.312209 3.206396 3.469634 4.005509 2.324420 0.000000 5.120828 7.399377 2.288863 1.433343 3.599905 4.332983 4.378071 2.309712 1.523548 0.000000 4.978228 8.302374 2.427099 3.677525 4.603031 4.580583 5.191194 3.612432 1.519361 2.579126 0.000000 3.438612 6.802950 2.450542 2.384637 1.448800 2.447581 3.602936 1.546237 3.307806 3.473853 4.699331 0.000000 2.771779 4.557269 2.405116 2.441976 3.816764 4.621664 5.790290 1.531198 3.510884 3.303386 4.481653 2.531900 0.000000 5.154380 9.207797 3.143855 4.859835 4.987242 4.528192 5.400013 4.509409 2.568639 3.945434 1.536156 5.287324 5.422536 0.000000 1.757845 4.013005 2.986963 3.762688 4.553097 5.073689 6.647112 2.584765 4.323711 4.469726 5.037416 3.249607 1.402293 5.702043 0.000000 4.042208 4.013480 3.535896 2.739724 4.751639 5.753344 6.571376 2.524855 4.327628 3.630868 5.268905 3.496502 1.397524 6.429512 2.393143 0.000000 4.107940 8.690072 3.020016 5.171314 4.854597 4.212650 5.679242 4.398378 3.156274 4.622257 2.583473 4.978750 5.121112 1.532982 5.051363 6.325013 0.000000 2.684393 2.717608 4.307859 4.869235 5.881087 6.438827 7.995187 3.863309 5.576847 5.569504 6.158076 4.514579 2.438556 6.858849 1.393272 2.774346 6.178724 0.000000 4.541000 2.727017 4.710929 4.122843 6.037427 6.992166 7.930691 3.824831 5.581154 4.915897 6.352474 4.697760 2.440317 7.482118 2.785053 1.390628 7.269169 2.419094 0.000000 5.711510 9.114501 3.707622 3.048613 1.352872 2.214399 1.320321 3.278979 3.561678 3.643267 4.971064 2.527566 4.691107 5.470746 5.648721 5.369880 5.667918 6.944072 6.716033 0.000000 3.987696 1.755178 5.005245 4.997721 6.501937 7.269850 8.546773 4.332458 6.095364 5.739423 6.725467 5.099148 2.802122 7.654395 2.399655 2.391899 7.188866 1.389390 1.389408 7.390305 0.000000 5.744614 10.146073 4.035080 4.484027 2.091684 1.322054 1.364253 4.247939 3.895135 4.691665 4.920004 3.482125 5.683563 4.796306 6.284314 6.700194 4.793403 7.662397 8.009847 2.096703 8.415888 0.000000 4.921524 8.658890 2.077604 2.729725 2.709646 2.782995 3.043217 2.798323 1.096802 2.161084 2.160246 3.290422 4.209964 2.717723 5.019471 5.083706 3.326053 6.350030 6.401950 2.868866 6.929680 2.931007 0.000000 5.290359 6.916696 2.745907 2.087468 4.574806 5.291132 5.474073 2.817889 2.176224 1.097103 2.704999 4.215008 3.339374 4.215189 4.437535 3.419511 4.913693 5.342910 4.526006 4.712166 5.365282 5.736656 3.062896 0.000000 6.138644 8.328278 3.238949 2.051381 3.926073 4.677392 4.170058 3.197443 2.202824 1.089806 3.123283 4.093376 4.279231 4.420569 5.506847 4.465610 5.311168 6.601345 5.752637 3.578368 6.690520 4.744780 2.424318 1.792924 0.000000 4.687227 7.545501 2.561038 3.866803 5.178381 5.259062 6.072972 3.682574 2.131032 2.859955 1.095740 4.975194 4.177271 2.177111 4.595078 4.876250 2.843357 5.549574 5.789436 5.684398 6.070040 5.784664 3.042181 2.591241 3.601607 0.000000 6.035195 9.005220 3.336612 4.057921 5.210500 5.262647 5.446510 4.335784 2.124648 2.724315 1.097090 5.431933 5.245732 2.158645 5.950312 5.842054 3.509519 7.028833 6.937892 5.317360 7.454368 5.377689 2.574279 2.767627 2.919767 1.763800 0.000000 4.144308 6.675480 3.365204 2.589309 2.081883 3.277292 3.993382 2.156819 4.116460 3.920962 5.565139 1.091142 2.781026 6.288974 3.623348 3.364172 6.049937 4.693628 4.494631 2.758876 5.043658 4.148581 4.117414 4.610702 4.420677 5.796444 6.205281 0.000000 2.739820 6.646852 2.770017 3.336046 2.059349 2.544387 4.226900 2.177395 3.896883 4.321746 5.116561 1.086966 2.748178 5.476956 2.967585 3.900262 4.860368 4.198620 4.909979 3.339128 5.016205 3.787277 3.904513 4.971292 5.042481 5.311449 5.984007 1.779662 0.000000 5.934819 9.752393 4.102434 5.756866 6.077679 5.607365 6.398061 5.469006 3.483688 4.709480 2.145217 6.344401 6.257229 1.095627 6.471213 7.189475 2.161784 7.521789 8.155838 6.516101 8.288825 5.815585 3.712763 4.798676 5.128706 2.505197 2.425308 7.333741 6.520524 0.000000 5.768888 10.024719 3.584794 5.067177 4.790946 4.197165 4.779783 4.842273 2.807275 4.176690 2.154537 5.386385 5.974219 1.096867 6.367395 6.991282 2.162300 7.612996 8.148143 5.092739 8.406398 4.180761 2.517283 4.661159 4.432931 3.069705 2.475549 6.374049 5.639050 1.752205 0.000000 4.902533 4.870287 3.776501 2.307939 4.691224 5.825549 6.259860 2.678937 4.244394 3.218118 5.282206 3.629834 2.133110 6.572463 3.370183 1.081858 6.693612 3.856187 2.143603 5.038444 3.374639 6.601969 4.929303 3.042757 3.853398 5.015356 5.680915 3.358961 4.289345 7.338924 7.029222 0.000000 4.800549 9.572851 4.061172 6.206192 5.584649 4.732382 6.223333 5.408474 4.163022 5.657206 3.519376 5.830448 6.132797 2.172294 5.951995 7.374012 1.093646 7.037380 8.288294 6.386199 8.123601 5.201196 4.172008 5.976871 6.277632 3.817969 4.316609 6.918348 5.611007 2.465747 2.515372 7.767841 0.000000 3.661191 7.935781 3.087784 5.292799 5.357503 4.886557 6.468348 4.418611 3.484947 4.789155 2.823686 5.188205 4.816524 2.179112 4.552321 5.976597 1.094141 5.520252 6.756975 6.273183 6.542712 5.637248 3.944171 4.866241 5.618790 2.644405 3.806941 6.216805 4.997238 2.548120 3.077745 6.470087 1.770360 0.000000 3.484889 8.376784 2.481344 4.639020 3.910279 3.214601 4.906414 3.731995 2.897903 4.359963 2.889509 4.060107 4.564390 2.183095 4.519430 5.856167 1.090905 5.753680 6.865641 4.839417 6.804797 3.946867 2.911401 4.827046 5.070547 3.256342 3.881810 5.148290 3.871305 3.077181 2.508560 6.232852 1.771674 1.760126 0.000000 2.791178 2.859910 5.005561 5.845608 6.587305 6.987900 8.724497 4.733078 6.329090 6.489575 6.783420 5.262783 3.414605 7.306779 2.150125 3.855417 6.448649 1.081078 3.399675 7.739330 2.152239 8.258637 7.077493 6.266346 7.545214 6.138002 7.712996 5.508811 4.765015 7.912272 8.099990 4.937249 7.193568 5.705964 6.063154 0.000000 5.622680 2.870929 5.616658 4.722383 6.837628 7.879073 8.623801 4.680988 6.339869 5.477176 7.098127 5.543524 3.419601 8.325290 3.867006 2.156156 8.225553 3.398574 1.081956 7.377847 2.149984 8.828470 7.164264 4.999978 6.195076 6.522587 7.569360 5.209384 5.851374 8.961317 8.980404 2.481998 9.264183 7.716463 7.855838 4.292670 0.000000 6.207668 8.972992 4.143207 2.837929 2.136816 3.239327 2.149325 3.439112 3.934977 3.576563 5.391642 2.854092 4.717965 6.126532 5.843505 5.119488 6.439170 7.043401 6.448070 1.078206 7.288630 3.154867 3.423008 4.581741 3.361281 6.024285 5.622712 2.722623 3.821022 7.135652 5.817501 4.604910 7.240514 6.955137 5.665650 7.928322 6.976061 0.000000 6.349984 11.025019 4.772581 5.467719 3.132105 2.100347 2.155011 5.182681 4.560695 5.520701 5.342066 4.468607 6.596854 4.924846 7.088266 7.676571 4.893668 8.468526 8.971036 3.137803 9.305889 1.079203 3.554814 6.536450 5.542157 6.264202 5.765423 5.183626 4.637301 5.855368 4.161931 7.616473 5.080423 5.846643 4.137827 8.988695 9.819882 4.167607 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4169473 0.1454816 0.1364479 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= 602 RedAO= T EigKep= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.36D-07 NBFU= 599 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= 615 615 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24467826962 -1817.24467826964 -0.000000000025 -1817.24467826965 -0.000000000004 -1817.24467827 3 1.811397550978e+03 -8.637144996778e+03 2.828017407309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 4.9673 249.60 0.0052 0.000 87 90 -0.39176 87 91 0.13707 89 90 0.19194 89 91 0.52638 -1817.06213373 2 Singlet-A 5.4151 228.96 0.0465 0.000 85 90 -0.16524 86 90 0.13221 88 90 0.57533 89 90 0.32139 3 Singlet-A 5.4912 225.79 0.0762 0.000 87 90 0.14912 87 91 0.28756 88 90 -0.31026 89 90 0.49785 89 91 -0.18354 4 Singlet-A 5.5094 225.04 0.0031 0.000 85 91 -0.17258 86 91 0.12605 88 91 0.65865 5 Singlet-A 5.8426 212.21 0.0007 0.000 89 92 0.47582 89 93 0.47281 89 94 0.11496 6 Singlet-A 5.8495 211.96 0.0033 0.000 83 90 0.12141 85 90 -0.33418 86 90 0.52647 87 90 -0.10395 88 90 -0.22026 7 Singlet-A 5.9136 209.66 0.0099 0.000 83 91 0.10761 85 90 0.21621 85 91 -0.33170 86 91 0.46385 86 92 -0.12360 87 91 -0.15552 88 91 -0.19869 8 Singlet-A 5.9250 209.26 0.0031 0.000 85 90 0.40998 85 91 0.23262 85 92 -0.17706 85 93 0.11363 86 90 0.25208 86 91 -0.13022 86 92 -0.26836 86 93 0.16432 9 Singlet-A 6.0571 204.69 0.3767 0.000 84 90 0.33722 85 91 -0.10115 86 91 0.14983 87 90 -0.14036 87 91 0.45275 89 90 -0.21590 89 91 -0.14929 89 93 -0.13052 10 Singlet-A 6.0906 203.57 0.2685 0.000 84 91 -0.27014 87 90 0.45489 87 91 0.21653 89 91 0.32423 PT64073.400S Fri Sep 3 11:17:51 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Electronic spectrum propiconazole_RR CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2446783 RMSD=5.403e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.147993227 -1.4315730056 2.071398664 0 1.371271603 -5.4419143325 -1.1832976363 0 -0.9310491715 0.7306895815 0.1157578245 0 0.4114750263 1.1728750048 -1.671294059 0 1.1876390863 2.5608839484 0.7030946272 0 0.5059339946 2.9773981508 1.80308404 0 0.8784589669 4.7114331679 0.3937173464 0 0.3607108971 0.5109675816 -0.4082625298 0 -1.5926178102 1.7435875216 -0.6691919416 0 -0.927972005 1.54061955 -2.0250126098 0 -3.0968764853 1.5336339012 -0.629413465 0 1.45581289 1.1559285718 0.4724329615 0 0.6039104877 -0.9931417099 -0.5601749692 0 -3.7643286504 1.9690834392 0.6838524188 0 0.4021086817 -1.918099186 0.4743080136 0 1.0637683781 -1.4856546667 -1.7845262964 0 -3.3069670627 1.1902372339 1.9225021569 0 0.6335635745 -3.2793007892 0.287852397 0 1.3041891133 -2.8391709351 -1.9943753392 0 1.3911172314 3.6109504351 -0.1252894454 0 1.0813844768 -3.726780359 -0.948927411 0 0.3496951139 4.2695351291 1.5711392103 0 -1.3359761545 2.7318627181 -0.2686645922 0 -1.4116221489 0.7325205251 -2.5877684027 0 -0.8801055919 2.4442693008 -2.6323035104 0 -3.2975224556 0.4751581668 -0.8294523903 0 -3.5318137216 2.1064880331 -1.4578307401 0 2.4154465751 1.0508332339 -0.0361419314 0 1.5007066655 0.6637635453 1.4405514801 0 -4.8483207892 1.8636270428 0.5645308444 0 -3.577536968 3.0393398373 0.8347745114 0 1.2279599573 -0.781075501 -2.5889060582 0 -3.8778469362 1.5009337588 2.8020614823 0 -3.4542824573 0.1147391447 1.7855816367 0 -2.2471625066 1.3496026376 2.1261952172 0 0.4651195887 -3.9747429017 1.0982329782 0 1.6563823819 -3.198681654 -2.9521544111 0 1.8979577707 3.5149163576 -1.0720826148 0 -0.1527931032 4.9151457804 2.2749651815 Gaussian 16 3-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF132/ #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 propiconazole_RR CONF132 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2180.5348071898 39 39 39 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 -0.0494469672 0.000000 5.383684 0.000000 3.018789 6.714854 0.000000 4.593898 6.701850 2.278476 0.000000 4.426724 8.224170 2.860667 2.857748 0.000000 4.465270 8.975083 3.155898 3.916188 1.359479 0.000000 6.450174 10.286900 4.381541 4.123559 2.194577 2.265384 0.000000 3.190762 6.087587 1.411212 1.426866 2.474082 3.315784 4.307568 0.000000 4.436149 7.789761 1.442145 2.312209 3.206396 3.469634 4.005509 2.324420 0.000000 5.120828 7.399377 2.288863 1.433343 3.599905 4.332983 4.378071 2.309712 1.523548 0.000000 4.978228 8.302374 2.427099 3.677525 4.603031 4.580583 5.191194 3.612432 1.519361 2.579126 0.000000 3.438612 6.802950 2.450542 2.384637 1.448800 2.447581 3.602936 1.546237 3.307806 3.473853 4.699331 0.000000 2.771779 4.557269 2.405116 2.441976 3.816764 4.621664 5.790290 1.531198 3.510884 3.303386 4.481653 2.531900 0.000000 5.154380 9.207797 3.143855 4.859835 4.987242 4.528192 5.400013 4.509409 2.568639 3.945434 1.536156 5.287324 5.422536 0.000000 1.757845 4.013005 2.986963 3.762688 4.553097 5.073689 6.647112 2.584765 4.323711 4.469726 5.037416 3.249607 1.402293 5.702043 0.000000 4.042208 4.013480 3.535896 2.739724 4.751639 5.753344 6.571376 2.524855 4.327628 3.630868 5.268905 3.496502 1.397524 6.429512 2.393143 0.000000 4.107940 8.690072 3.020016 5.171314 4.854597 4.212650 5.679242 4.398378 3.156274 4.622257 2.583473 4.978750 5.121112 1.532982 5.051363 6.325013 0.000000 2.684393 2.717608 4.307859 4.869235 5.881087 6.438827 7.995187 3.863309 5.576847 5.569504 6.158076 4.514579 2.438556 6.858849 1.393272 2.774346 6.178724 0.000000 4.541000 2.727017 4.710929 4.122843 6.037427 6.992166 7.930691 3.824831 5.581154 4.915897 6.352474 4.697760 2.440317 7.482118 2.785053 1.390628 7.269169 2.419094 0.000000 5.711510 9.114501 3.707622 3.048613 1.352872 2.214399 1.320321 3.278979 3.561678 3.643267 4.971064 2.527566 4.691107 5.470746 5.648721 5.369880 5.667918 6.944072 6.716033 0.000000 3.987696 1.755178 5.005245 4.997721 6.501937 7.269850 8.546773 4.332458 6.095364 5.739423 6.725467 5.099148 2.802122 7.654395 2.399655 2.391899 7.188866 1.389390 1.389408 7.390305 0.000000 5.744614 10.146073 4.035080 4.484027 2.091684 1.322054 1.364253 4.247939 3.895135 4.691665 4.920004 3.482125 5.683563 4.796306 6.284314 6.700194 4.793403 7.662397 8.009847 2.096703 8.415888 0.000000 4.921524 8.658890 2.077604 2.729725 2.709646 2.782995 3.043217 2.798323 1.096802 2.161084 2.160246 3.290422 4.209964 2.717723 5.019471 5.083706 3.326053 6.350030 6.401950 2.868866 6.929680 2.931007 0.000000 5.290359 6.916696 2.745907 2.087468 4.574806 5.291132 5.474073 2.817889 2.176224 1.097103 2.704999 4.215008 3.339374 4.215189 4.437535 3.419511 4.913693 5.342910 4.526006 4.712166 5.365282 5.736656 3.062896 0.000000 6.138644 8.328278 3.238949 2.051381 3.926073 4.677392 4.170058 3.197443 2.202824 1.089806 3.123283 4.093376 4.279231 4.420569 5.506847 4.465610 5.311168 6.601345 5.752637 3.578368 6.690520 4.744780 2.424318 1.792924 0.000000 4.687227 7.545501 2.561038 3.866803 5.178381 5.259062 6.072972 3.682574 2.131032 2.859955 1.095740 4.975194 4.177271 2.177111 4.595078 4.876250 2.843357 5.549574 5.789436 5.684398 6.070040 5.784664 3.042181 2.591241 3.601607 0.000000 6.035195 9.005220 3.336612 4.057921 5.210500 5.262647 5.446510 4.335784 2.124648 2.724315 1.097090 5.431933 5.245732 2.158645 5.950312 5.842054 3.509519 7.028833 6.937892 5.317360 7.454368 5.377689 2.574279 2.767627 2.919767 1.763800 0.000000 4.144308 6.675480 3.365204 2.589309 2.081883 3.277292 3.993382 2.156819 4.116460 3.920962 5.565139 1.091142 2.781026 6.288974 3.623348 3.364172 6.049937 4.693628 4.494631 2.758876 5.043658 4.148581 4.117414 4.610702 4.420677 5.796444 6.205281 0.000000 2.739820 6.646852 2.770017 3.336046 2.059349 2.544387 4.226900 2.177395 3.896883 4.321746 5.116561 1.086966 2.748178 5.476956 2.967585 3.900262 4.860368 4.198620 4.909979 3.339128 5.016205 3.787277 3.904513 4.971292 5.042481 5.311449 5.984007 1.779662 0.000000 5.934819 9.752393 4.102434 5.756866 6.077679 5.607365 6.398061 5.469006 3.483688 4.709480 2.145217 6.344401 6.257229 1.095627 6.471213 7.189475 2.161784 7.521789 8.155838 6.516101 8.288825 5.815585 3.712763 4.798676 5.128706 2.505197 2.425308 7.333741 6.520524 0.000000 5.768888 10.024719 3.584794 5.067177 4.790946 4.197165 4.779783 4.842273 2.807275 4.176690 2.154537 5.386385 5.974219 1.096867 6.367395 6.991282 2.162300 7.612996 8.148143 5.092739 8.406398 4.180761 2.517283 4.661159 4.432931 3.069705 2.475549 6.374049 5.639050 1.752205 0.000000 4.902533 4.870287 3.776501 2.307939 4.691224 5.825549 6.259860 2.678937 4.244394 3.218118 5.282206 3.629834 2.133110 6.572463 3.370183 1.081858 6.693612 3.856187 2.143603 5.038444 3.374639 6.601969 4.929303 3.042757 3.853398 5.015356 5.680915 3.358961 4.289345 7.338924 7.029222 0.000000 4.800549 9.572851 4.061172 6.206192 5.584649 4.732382 6.223333 5.408474 4.163022 5.657206 3.519376 5.830448 6.132797 2.172294 5.951995 7.374012 1.093646 7.037380 8.288294 6.386199 8.123601 5.201196 4.172008 5.976871 6.277632 3.817969 4.316609 6.918348 5.611007 2.465747 2.515372 7.767841 0.000000 3.661191 7.935781 3.087784 5.292799 5.357503 4.886557 6.468348 4.418611 3.484947 4.789155 2.823686 5.188205 4.816524 2.179112 4.552321 5.976597 1.094141 5.520252 6.756975 6.273183 6.542712 5.637248 3.944171 4.866241 5.618790 2.644405 3.806941 6.216805 4.997238 2.548120 3.077745 6.470087 1.770360 0.000000 3.484889 8.376784 2.481344 4.639020 3.910279 3.214601 4.906414 3.731995 2.897903 4.359963 2.889509 4.060107 4.564390 2.183095 4.519430 5.856167 1.090905 5.753680 6.865641 4.839417 6.804797 3.946867 2.911401 4.827046 5.070547 3.256342 3.881810 5.148290 3.871305 3.077181 2.508560 6.232852 1.771674 1.760126 0.000000 2.791178 2.859910 5.005561 5.845608 6.587305 6.987900 8.724497 4.733078 6.329090 6.489575 6.783420 5.262783 3.414605 7.306779 2.150125 3.855417 6.448649 1.081078 3.399675 7.739330 2.152239 8.258637 7.077493 6.266346 7.545214 6.138002 7.712996 5.508811 4.765015 7.912272 8.099990 4.937249 7.193568 5.705964 6.063154 0.000000 5.622680 2.870929 5.616658 4.722383 6.837628 7.879073 8.623801 4.680988 6.339869 5.477176 7.098127 5.543524 3.419601 8.325290 3.867006 2.156156 8.225553 3.398574 1.081956 7.377847 2.149984 8.828470 7.164264 4.999978 6.195076 6.522587 7.569360 5.209384 5.851374 8.961317 8.980404 2.481998 9.264183 7.716463 7.855838 4.292670 0.000000 6.207668 8.972992 4.143207 2.837929 2.136816 3.239327 2.149325 3.439112 3.934977 3.576563 5.391642 2.854092 4.717965 6.126532 5.843505 5.119488 6.439170 7.043401 6.448070 1.078206 7.288630 3.154867 3.423008 4.581741 3.361281 6.024285 5.622712 2.722623 3.821022 7.135652 5.817501 4.604910 7.240514 6.955137 5.665650 7.928322 6.976061 0.000000 6.349984 11.025019 4.772581 5.467719 3.132105 2.100347 2.155011 5.182681 4.560695 5.520701 5.342066 4.468607 6.596854 4.924846 7.088266 7.676571 4.893668 8.468526 8.971036 3.137803 9.305889 1.079203 3.554814 6.536450 5.542157 6.264202 5.765423 5.183626 4.637301 5.855368 4.161931 7.616473 5.080423 5.846643 4.137827 8.988695 9.819882 4.167607 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4169473 0.1454816 0.1364479 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= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.64D-07 NBFU= 1024 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= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24908231470 -1817.31633177385 -0.067249459153 -1817.31608898462 0.000242789225 -1817.31686134329 -0.000772358669 -1817.31688821957 -0.000026876273 -1817.31689542223 -0.000007202661 -1817.31689656619 -0.000001143961 -1817.31689664335 -0.000000077161 -1817.31689665492 -0.000000011575 -1817.31689665622 -0.000000001294 -1817.31689665621 0.000000000003 -1817.31689665614 0.000000000075 -1817.31689666 12 1.811076046896e+03 -8.637282858098e+03 2.828404554323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT54276.300S Fri Sep 3 12:14:31 2021 GINC-COPERNICIO PAULAPLA 03-Sep-2021 0 Single Point propiconazole_RR CONF132 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3168967 RMSD=7.823e-09 Dipole=-0.1401919,-0.3404215,-1.0715015 Quadrupole=6.523874,-11.2347647,4.7108907,-3.2504934,-0.056801,-2.3998662 PG=C01[X(C15H17Cl2N3O2)] 0 -0.147993227 -1.4315730056 2.071398664 0 1.371271603 -5.4419143325 -1.1832976363 0 -0.9310491715 0.7306895815 0.1157578245 0 0.4114750263 1.1728750048 -1.671294059 0 1.1876390863 2.5608839484 0.7030946272 0 0.5059339946 2.9773981508 1.80308404 0 0.8784589669 4.7114331679 0.3937173464 0 0.3607108971 0.5109675816 -0.4082625298 0 -1.5926178102 1.7435875216 -0.6691919416 0 -0.927972005 1.54061955 -2.0250126098 0 -3.0968764853 1.5336339012 -0.629413465 0 1.45581289 1.1559285718 0.4724329615 0 0.6039104877 -0.9931417099 -0.5601749692 0 -3.7643286504 1.9690834392 0.6838524188 0 0.4021086817 -1.918099186 0.4743080136 0 1.0637683781 -1.4856546667 -1.7845262964 0 -3.3069670627 1.1902372339 1.9225021569 0 0.6335635745 -3.2793007892 0.287852397 0 1.3041891133 -2.8391709351 -1.9943753392 0 1.3911172314 3.6109504351 -0.1252894454 0 1.0813844768 -3.726780359 -0.948927411 0 0.3496951139 4.2695351291 1.5711392103 0 -1.3359761545 2.7318627181 -0.2686645922 0 -1.4116221489 0.7325205251 -2.5877684027 0 -0.8801055919 2.4442693008 -2.6323035104 0 -3.2975224556 0.4751581668 -0.8294523903 0 -3.5318137216 2.1064880331 -1.4578307401 0 2.4154465751 1.0508332339 -0.0361419314 0 1.5007066655 0.6637635453 1.4405514801 0 -4.8483207892 1.8636270428 0.5645308444 0 -3.577536968 3.0393398373 0.8347745114 0 1.2279599573 -0.781075501 -2.5889060582 0 -3.8778469362 1.5009337588 2.8020614823 0 -3.4542824573 0.1147391447 1.7855816367 0 -2.2471625066 1.3496026376 2.1261952172 0 0.4651195887 -3.9747429017 1.0982329782 0 1.6563823819 -3.198681654 -2.9521544111 0 1.8979577707 3.5149163576 -1.0720826148 0 -0.1527931032 4.9151457804 2.2749651815