Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization propiconazole_RS CONF85 gas EM64L-G16RevC.01 16-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-2645920/Gau-3182.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2645920/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF85/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_RS CONF85 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 1.7309 1.7238 1.3914 1.4181 1.3999 1.4123 1.3367 1.4351 1.342 1.3108 1.308 1.3507 1.5398 1.5245 1.5216 1.5136 1.1003 1.0978 1.0905 1.5245 1.0937 1.094 1.0893 1.0894 1.3941 1.3908 1.5216 1.0945 1.0945 1.3865 1.3843 1.0808 1.0908 1.0908 1.0898 1.3837 1.0806 1.3833 1.0808 1.0791 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.45 109.1384 122.2493 109.6623 127.801 102.6058 102.5475 107.3165 107.6071 111.2887 110.9173 109.7545 109.9156 101.7235 109.8043 109.8184 114.9498 110.1231 110.0868 103.4999 111.2047 108.8098 111.531 113.281 108.4502 112.3692 109.1697 108.6565 109.4981 110.4309 106.538 111.2899 108.7591 108.5665 109.7467 110.3258 108.0759 123.3373 119.4119 117.2341 112.2779 110.0116 109.762 109.0595 109.4924 106.0422 121.9035 116.4156 121.6769 122.1646 118.9635 118.8717 111.2018 111.274 111.4423 107.4871 107.6153 107.6243 119.2978 120.1101 120.5921 119.0123 120.4339 120.5539 110.226 122.9443 126.8297 119.3525 120.0403 120.6067 114.9541 121.7399 123.3043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -14.4424 -133.8682 105.6537 26.8081 148.9909 -89.8249 -5.7659 111.516 -126.8338 21.7933 -98.0734 142.5357 174.9426 0.6553 -89.0534 31.9641 149.3352 84.1334 -154.8491 -37.478 -0.6298 179.3661 -174.5137 5.4822 -0.4939 179.0375 0.2998 -179.6959 0.1332 -179.39 68.0507 -52.3864 -171.3677 -49.0533 -169.4905 71.5282 -170.609 68.9538 -50.0275 -167.286 14.2447 -48.6425 132.8882 73.6055 -104.8637 -29.002 90.6414 -146.6657 -147.5692 -27.9258 94.7671 87.4091 -152.9474 -30.2545 -177.5663 60.7524 -55.0616 -63.6295 174.6891 58.8751 61.4111 -60.2703 -176.0843 -178.4534 59.8938 -56.4243 -56.9595 -178.6122 65.0697 60.05 -61.6028 -177.9209 -0.169 -179.4174 178.3314 -0.9171 179.4869 -0.6472 0.9252 -179.209 -59.5105 60.2855 -179.5822 62.6845 -177.5195 -57.3872 178.3071 -61.8969 58.2353 -179.0051 1.0257 0.2825 -179.6867 -0.2931 179.7283 179.8409 -0.1377 -179.87 0.3894 0.0991 -179.6415 179.876 -0.3852 -0.1454 179.5934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2151.9718076492 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= 2.23D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.73D-07 NBFU= 599 Berny optimization. local minimum Step number 14 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00351 0.00436 0.00479 0.00572 0.00659 0.01028 0.01356 0.01576 0.01879 0.02209 0.02253 0.02271 0.02284 0.02302 0.02303 0.02310 0.02596 0.02620 0.03622 0.03651 0.03657 0.03849 0.04059 0.04356 0.04525 0.04803 0.04901 0.04937 0.05221 0.05494 0.05548 0.05613 0.05794 0.06815 0.08290 0.08346 0.08414 0.09121 0.09557 0.10228 0.11120 0.11277 0.12199 0.12279 0.12764 0.14941 0.15509 0.15855 0.15949 0.16000 0.16000 0.16006 0.16016 0.16032 0.16325 0.17898 0.20554 0.21462 0.21897 0.22228 0.22443 0.23527 0.24269 0.24771 0.24995 0.25184 0.26865 0.27352 0.28456 0.29465 0.29947 0.30276 0.30907 0.31831 0.32769 0.33671 0.34015 0.34181 0.34305 0.34335 0.34391 0.34463 0.34702 0.34716 0.34807 0.34863 0.34872 0.35400 0.35864 0.35905 0.36099 0.36138 0.36516 0.38292 0.39610 0.40008 0.40502 0.41092 0.43835 0.45124 0.46183 0.48055 0.48347 0.48538 0.52104 0.54040 0.55087 0.59182 0.61486 0.69339 -3.23077164e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.32917 3.31629 2.66746 2.71991 2.69088 2.70768 2.56920 2.73679 2.55660 2.49857 2.49510 2.57735 2.92628 2.89610 2.88216 2.86811 2.07690 2.07123 2.05924 2.89719 2.06924 2.06894 2.05783 2.05682 2.64854 2.64124 2.89321 2.07200 2.07271 2.63193 2.62760 2.04448 2.06761 2.06798 2.06563 2.62586 2.04291 2.62553 2.04461 2.03822 2.03963 1.90368 1.88964 2.13208 1.91084 2.23428 1.78827 1.79206 1.86778 1.86835 1.94471 1.94044 1.91100 1.93056 1.77132 1.90208 1.90210 2.02169 1.91971 1.93737 1.80221 1.92911 1.88320 1.94039 1.98876 1.91630 1.96865 1.89331 1.88480 1.91777 1.93226 1.86353 1.94731 1.89260 1.89315 1.89838 1.92030 1.91172 2.16225 2.07320 2.04761 1.96074 1.91377 1.91155 1.90703 1.91260 1.85515 2.13347 2.02651 2.12320 2.13250 2.05975 2.09092 1.93657 1.93732 1.94438 1.87845 1.88225 1.88224 2.07810 2.09872 2.10637 2.07254 2.10957 2.10107 1.92592 2.14003 2.21714 2.07893 2.09196 2.11230 2.00764 2.12369 2.15181 -0.23069 -2.31247 1.85787 0.49300 2.63442 -1.53212 -0.15761 1.87703 -2.26771 0.45355 -1.62309 2.56457 3.04258 0.00970 -1.57768 0.51271 2.58753 1.43372 -2.75907 -0.68425 -0.00869 3.11936 -3.03344 0.09461 -0.00794 3.12427 0.00353 -3.12377 0.00299 -3.12905 1.20102 -0.88596 -2.98003 -0.83327 -2.92025 1.26886 -2.96038 1.23582 -0.85825 -2.96738 0.19142 -0.90462 2.25418 1.23971 -1.88468 -0.56651 1.50229 -2.60425 -2.62340 -0.55460 1.62205 1.44563 -2.76875 -0.59211 -3.11713 1.03742 -0.97612 -1.13421 3.02034 1.00680 1.07106 -1.05758 -3.07112 -3.11046 1.04859 -0.98078 -0.99567 -3.11981 1.13400 1.05850 -1.06564 -3.09501 -0.00103 -3.14046 3.12359 -0.01584 3.13946 -0.00498 0.01395 -3.13050 -1.04039 1.04751 -3.13778 1.08758 -3.10770 -1.00981 3.11372 -1.08157 1.01632 -3.13238 0.00973 0.00717 -3.13390 -0.00335 3.13827 3.14114 -0.00042 -3.14069 0.00410 0.00038 -3.13801 3.13883 -0.00598 -0.00279 3.13558 0.00002 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00000 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0.00002 -0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00002 0.00004 0.00003 -0.00012 0.00004 -0.00001 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00004 -0.00003 0.00000 -0.00009 0.00013 0.00016 0.00011 -0.00015 -0.00022 -0.00011 0.00004 0.00001 -0.00003 0.00003 -0.00008 0.00000 0.00006 -0.00005 -0.00009 0.00004 -0.00011 0.00002 0.00007 -0.00002 0.00012 -0.00002 -0.00012 -0.00003 0.00005 -0.00001 0.00009 0.00001 -0.00005 0.00005 0.00006 0.00000 0.00011 0.00002 -0.00002 0.00006 0.00003 -0.00002 -0.00005 0.00010 0.00010 0.00009 0.00008 0.00008 0.00007 0.00014 0.00014 0.00012 -0.00007 -0.00008 -0.00005 -0.00003 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00015 -0.00016 -0.00014 -0.00015 -0.00016 -0.00014 -0.00018 -0.00019 -0.00017 -0.00005 -0.00006 -0.00001 -0.00002 0.00004 0.00005 0.00001 0.00001 -0.00008 -0.00007 -0.00008 -0.00005 -0.00004 -0.00004 -0.00010 -0.00009 -0.00009 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00004 0.00000 -0.00005 0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00004 3.32926 3.31637 2.66737 2.71991 2.69090 2.70770 2.56926 2.73678 2.55657 2.49854 2.49511 2.57736 2.92628 2.89609 2.88214 2.86813 2.07690 2.07123 2.05926 2.89718 2.06924 2.06894 2.05785 2.05684 2.64852 2.64129 2.89323 2.07201 2.07272 2.63199 2.62761 2.04450 2.06761 2.06798 2.06563 2.62588 2.04289 2.62555 2.04461 2.03823 2.03963 1.90367 1.88962 2.13202 1.91082 2.23435 1.78826 1.79204 1.86783 1.86838 1.94471 1.94038 1.91099 1.93055 1.77135 1.90208 1.90211 2.02171 1.91975 1.93729 1.80224 1.92907 1.88319 1.94046 1.98878 1.91624 1.96866 1.89330 1.88482 1.91777 1.93226 1.86350 1.94730 1.89264 1.89318 1.89842 1.92033 1.91160 2.16229 2.07319 2.04758 1.96075 1.91379 1.91156 1.90702 1.91260 1.85511 2.13345 2.02649 2.12325 2.13251 2.05976 2.09091 1.93658 1.93734 1.94438 1.87844 1.88223 1.88222 2.07806 2.09873 2.10639 2.07254 2.10956 2.10108 1.92594 2.14006 2.21709 2.07894 2.09193 2.11231 2.00766 2.12369 2.15179 -0.23074 -2.31249 1.85784 0.49296 2.63443 -1.53221 -0.15749 1.87719 -2.26760 0.45340 -1.62330 2.56446 3.04263 0.00971 -1.57771 0.51274 2.58744 1.43372 -2.75901 -0.68430 -0.00878 3.11940 -3.03355 0.09463 -0.00787 3.12425 0.00365 -3.12379 0.00287 -3.12908 1.20107 -0.88597 -2.97994 -0.83327 -2.92031 1.26891 -2.96032 1.23583 -0.85814 -2.96737 0.19140 -0.90455 2.25421 1.23969 -1.88473 -0.56641 1.50239 -2.60416 -2.62331 -0.55452 1.62211 1.44577 -2.76861 -0.59198 -3.11720 1.03734 -0.97617 -1.13424 3.02030 1.00679 1.07103 -1.05761 -3.07113 -3.11061 1.04843 -0.98092 -0.99582 -3.11997 1.13387 1.05832 -1.06583 -3.09519 -0.00108 -3.14052 3.12357 -0.01586 3.13950 -0.00494 0.01395 -3.13049 -1.04047 1.04744 -3.13786 1.08753 -3.10774 -1.00985 3.11362 -1.08166 1.01623 -3.13237 0.00973 0.00719 -3.13390 -0.00334 3.13823 3.14114 -0.00047 -3.14069 0.00410 0.00040 -3.13800 3.13882 -0.00599 -0.00276 3.13562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.000484 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.511526e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7617 1.7549 1.4116 1.4393 1.424 1.4328 1.3596 1.4482 1.3529 1.3222 1.3204 1.3639 1.5485 1.5325 1.5252 1.5177 1.099 1.096 1.0897 1.5331 1.095 1.0948 1.089 1.0884 1.4015 1.3977 1.531 1.0965 1.0968 1.3928 1.3905 1.0819 1.0941 1.0943 1.0931 1.3895 1.0811 1.3894 1.082 1.0786 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.0726 108.2683 122.1592 109.4829 128.0146 102.4603 102.6772 107.0161 107.0485 111.4238 111.1789 109.4922 110.613 101.4892 108.9813 108.9825 115.8342 109.9915 111.0029 103.259 110.5298 107.8994 111.1762 113.9474 109.7959 112.7953 108.4784 107.9912 109.8802 110.7103 106.7723 111.5727 108.438 108.4698 108.7692 110.025 109.5336 123.8879 118.7857 117.3194 112.3422 109.6508 109.5239 109.2649 109.5842 106.292 122.239 116.1103 121.6507 122.1835 118.0152 119.8011 110.9571 111.0003 111.4047 107.6271 107.8449 107.8444 119.0664 120.2477 120.6859 118.748 120.8694 120.3825 110.347 122.6148 127.0329 119.1137 119.8603 121.0257 115.0295 121.6785 123.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.5576 0.411 -179.5594 -0.192 179.8097 179.9743 -0.024 -179.9483 0.235 0.0219 -179.7948 179.8419 -0.3428 -0.1597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471978713 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.327306 0.000000 4.514676 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2.590035 4.484069 4.308061 5.934549 3.245439 1.401545 6.976670 0.000000 4.044732 4.013599 2.733408 3.544747 4.785094 5.412661 6.804913 2.522923 3.619913 4.290936 4.809515 3.502029 1.397685 5.995673 2.390804 0.000000 8.927548 10.990990 4.952735 5.912673 6.384915 5.763564 6.454324 6.094856 3.902687 4.569562 2.545400 6.844783 7.180755 1.531022 8.386158 7.233227 0.000000 2.683867 2.717245 4.862853 4.321363 5.843408 6.915005 7.693045 3.868118 5.579285 5.555115 7.019515 4.511305 2.439816 8.033606 1.392758 2.774483 9.442584 0.000000 4.542072 2.727259 4.116982 4.720938 6.061179 6.744923 8.106208 3.824033 4.904445 5.542548 6.086835 4.701333 2.440737 7.188340 2.782424 1.390467 8.422973 2.418951 0.000000 4.414180 8.976036 3.912709 3.049994 1.352894 2.214875 1.320353 3.304158 4.303949 3.396836 4.886406 2.518153 4.613934 5.785140 5.051256 5.765135 6.754656 6.422551 7.003756 0.000000 3.987947 1.754903 4.991771 5.017672 6.494980 7.387664 8.479916 4.334832 5.738127 6.063494 7.069308 5.099495 2.803372 8.111712 2.398133 2.392080 9.444348 1.389546 1.389369 7.269361 0.000000 6.277905 10.213116 4.168765 4.304390 2.091004 1.322186 1.363877 4.252634 4.481321 4.060234 4.389350 3.486528 5.725492 5.281217 6.532233 6.555302 5.814922 7.884747 7.902986 2.096161 8.475918 0.000000 5.293612 6.873847 2.075722 2.760976 4.620802 4.876400 5.824184 2.802045 1.099046 2.163376 2.169598 4.209499 3.306962 2.817594 4.416022 3.367237 4.225002 5.315127 4.473185 5.239538 5.323851 5.572148 0.000000 4.967437 8.677261 2.776864 2.087068 2.820622 3.107510 3.024772 2.854968 2.176052 1.096046 2.684424 3.391405 4.246282 3.206941 5.055320 5.111259 4.407400 6.378467 6.423636 2.767491 6.952899 3.164496 3.058250 0.000000 4.753821 8.014701 3.236662 2.049454 4.221023 4.743397 4.661178 3.186894 2.205175 1.089704 3.147735 4.297996 4.089834 3.239903 4.722366 4.868767 4.709249 5.868562 5.989603 4.171788 6.407293 4.939769 2.417076 1.788230 0.000000 7.110328 8.569394 2.633680 4.381279 4.830333 4.372347 5.817696 4.003457 2.134483 3.491604 1.094993 4.814471 4.881034 2.165923 6.224993 4.699894 2.768915 7.182722 5.894086 5.662157 7.026741 5.040827 2.487308 3.702357 4.079574 0.000000 6.684647 9.234072 2.598069 3.804048 3.657553 3.050945 4.194231 3.679139 2.128069 2.791686 1.094833 4.126866 4.981441 2.176310 6.210781 5.261847 2.809603 7.396818 6.610337 4.271443 7.553021 3.427751 3.054540 2.484913 3.542332 1.757715 0.000000 4.211484 6.771782 2.544165 3.364742 2.069020 2.579059 4.238011 2.160759 3.885764 4.084068 4.621248 1.088957 2.845038 6.067830 3.702825 3.427702 7.043003 4.785804 4.573365 3.337890 5.135731 3.813788 4.567914 4.157162 5.109971 4.780899 4.295220 0.000000 2.725044 6.554183 3.323209 2.816686 2.069022 3.278002 3.959660 2.176437 4.363770 3.965826 5.421190 1.088425 2.690863 6.665361 2.904887 3.829722 7.837976 4.120715 4.825110 2.719151 4.928752 4.132317 4.968693 4.073564 4.810755 5.850033 5.157332 1.778509 0.000000 7.255782 9.980335 4.095714 4.255486 5.263915 5.050172 5.235513 4.853094 2.789656 2.824939 2.164089 5.728522 5.987346 1.096455 6.986822 6.375660 2.157306 8.120725 7.595496 5.362221 8.375144 5.014531 3.175514 2.703961 2.714514 3.069972 2.516177 6.231344 6.567773 0.000000 7.596153 9.318822 4.089061 4.730286 6.113941 5.933665 6.592723 5.063212 2.757833 3.473909 2.162747 6.211042 5.857725 1.096831 6.947367 5.879059 2.161672 7.872673 6.937678 6.498578 7.854112 6.224427 2.585153 3.822304 3.332248 2.527956 3.076071 6.551110 7.088348 1.754994 0.000000 4.904597 4.871482 2.301718 3.781843 4.753342 5.113955 6.733085 2.672164 3.195362 4.204173 4.131089 3.635521 2.131793 5.378458 3.367378 1.081893 6.486558 3.856346 2.144568 5.846218 3.375442 6.288297 2.982891 4.954272 4.862095 3.837516 4.610684 3.392892 4.227020 5.907565 5.293359 0.000000 9.071462 11.484036 5.104073 6.059702 6.066473 5.280131 5.902257 6.207861 4.227062 4.746934 2.804404 6.721983 7.441357 2.177025 8.649636 7.599220 1.094130 9.791467 8.865709 6.383649 9.872928 5.175318 4.784301 4.340970 5.028845 3.115254 2.624952 6.895781 7.725007 2.519874 3.076829 6.854607 0.000000 9.354494 10.917627 5.105738 6.410179 6.828123 6.141658 7.145508 6.381543 4.211755 5.167024 2.808320 7.147483 7.344128 2.177714 8.624834 7.192415 1.094325 9.592761 8.312793 7.375480 9.439512 6.366313 4.417500 5.121953 5.393455 2.584726 3.173644 7.195483 8.182279 3.074056 2.523355 6.336891 1.766302 0.000000 9.632512 11.730766 5.888484 6.617266 7.274486 6.705778 7.158765 6.956242 4.715313 5.218858 3.499515 7.769977 8.012989 2.181829 9.156657 8.090557 1.093082 10.195501 9.238568 7.513846 10.218049 6.635592 4.917827 5.063161 5.155242 3.778239 3.810350 8.041344 8.725149 2.497623 2.505018 7.387169 1.767751 1.767903 0.000000 2.789026 2.859493 5.839313 5.019205 6.530914 7.691279 8.264708 4.738876 6.503577 6.312212 7.975018 5.257380 3.415794 8.934038 2.150671 3.855536 10.375579 1.081061 3.399582 6.963162 2.152383 8.588354 6.244485 7.105177 6.538932 8.199745 8.329265 5.602842 4.692288 8.940539 8.763973 4.937388 10.717020 10.576500 11.094073 0.000000 5.623729 2.871307 4.717406 5.625858 6.877842 7.422417 8.942246 4.678804 5.458523 6.297318 6.478740 5.548200 3.419839 7.554012 3.864379 2.155883 8.684327 3.398410 1.081960 7.898990 2.149785 8.622295 4.941376 7.181818 6.735614 6.114871 7.063815 5.281444 5.764491 8.085156 7.232395 2.483314 9.181486 8.442533 9.496118 4.292571 0.000000 3.742657 8.703543 4.378758 2.970230 2.136972 3.239988 2.149900 3.473983 4.716601 3.596850 5.528795 2.837341 4.565557 6.340817 4.709189 5.856276 7.442163 6.046483 6.986899 1.078580 7.051655 3.154763 5.516065 3.159525 4.187659 6.345370 5.063733 3.806060 2.668839 5.831786 6.939687 6.122087 7.165396 8.103941 8.137120 6.446432 7.960143 0.000000 7.350669 11.153313 4.894145 5.248025 3.131612 2.100470 2.154310 5.184528 5.093271 4.807643 4.688000 4.475767 6.668690 5.442099 7.550591 7.395383 5.690981 8.892971 8.758731 3.137247 9.417396 1.079324 6.190763 3.851768 5.635141 5.273404 3.627668 4.670008 5.170865 5.209778 6.470138 7.016145 4.890462 6.227345 6.475718 9.627832 9.411302 4.167488 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3775514 0.1407720 0.1149047 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= 611 611 611 611 611 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 2131.1973300051 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 -0.0468433761 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2133.8081910021 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 -0.0471333495 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2134.0576006420 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 -0.0471483322 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2133.2557742579 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 -0.0470772602 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2133.9257021400 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 -0.0471224330 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2133.8620502335 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 -0.0470898256 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2133.9131139212 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 -0.0471027311 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2133.9323058586 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 -0.0471136376 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2133.9249787057 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 -0.0471174056 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2133.9573784476 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 -0.0471253756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2134.0717637053 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 -0.0471423204 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2134.1344351873 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 -0.0471508564 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2134.1635111658 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 -0.0471548869 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= 2.28D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.12D-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= 611 611 611 611 611 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.69245757432 -1816.89317857217 -0.200720997850 -1817.20139322458 -0.308214652412 -1817.22208089953 -0.020687674944 -1817.23931131490 -0.017230415369 -1817.24000754422 -0.000696229319 -1817.24010283715 -0.000095292935 -1817.24011231089 -0.000009473743 -1817.24011295814 -0.000000647241 -1817.24011304704 -0.000000088901 -1817.24011305394 -0.000000006904 -1817.24011305563 -0.000000001688 -1817.24011305568 -0.000000000054 -1817.24011305586 -0.000000000182 -1817.24011305578 0.000000000085 -1817.24011305580 -0.000000000016 -1817.24011306 16 1.812061789863e+03 -8.580232370351e+03 2.799005857654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -3.04845711e-01 1.03845981e+00 1.20463052e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.002062054 0.013348764 0.006092323 0.014358536 -0.003043403 0.000121375 -0.002813893 -0.007193809 -0.012445939 0.001739221 0.009775250 0.011148948 0.011938842 0.002011394 0.001742236 -0.002571450 -0.013175334 -0.013362138 -0.011433641 0.007951352 0.006223653 0.009932158 0.002705893 -0.007535711 -0.004397534 -0.006109681 0.006388002 -0.009472452 -0.003369275 0.007207162 -0.000905745 -0.000791362 -0.002482221 0.006601977 0.002739668 -0.005309044 -0.000015830 -0.000864372 -0.000418422 -0.000127212 -0.000093296 0.002881452 0.001867315 -0.003512567 -0.002196322 -0.002557652 -0.004351115 -0.002553502 -0.002956584 -0.001694423 -0.000081937 0.003711229 0.002924987 0.002322129 0.000282859 -0.004865310 -0.002555821 0.009577268 0.009968837 0.009930783 -0.006238405 0.001529585 0.000090832 -0.016949814 -0.002675362 -0.004471439 0.001112103 0.000716586 -0.000414187 0.000905431 0.000725469 -0.001908643 0.000900604 0.000339690 0.000330831 0.001157707 -0.000396581 -0.000871845 0.000524228 0.001229503 -0.000316630 -0.000590705 -0.001907594 0.000511920 -0.000208183 -0.000352577 0.001565289 -0.000066260 0.001382073 0.000638760 0.001297162 -0.001027325 0.000711805 -0.002054228 0.000332083 0.000145691 -0.001177716 0.001607948 -0.001192838 0.000744999 -0.001783160 -0.001491289 -0.001209523 -0.000840308 0.001891170 0.000354959 0.000309275 0.000204828 0.000872469 -0.000730145 -0.000310234 0.000367135 -0.000649994 -0.000032009 -0.000437321 -0.000171362 -0.000199018 0.016949814 0.005011989 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.24426042620 -1817.24426385554 -0.000003429344 -1817.24426387086 -0.000000015315 -1817.24426389346 -0.000000022598 -1817.24426389549 -0.000000002032 -1817.24426389563 -0.000000000146 -1817.24426389573 -0.000000000095 -1817.24426389575 -0.000000000025 -1817.24426389578 -0.000000000028 -1817.24426389566 0.000000000120 -1817.24426390 10 1.811392508347e+03 -8.544135857859e+03 2.781382729337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT112803.300S Thu Sep 16 05:08:30 2021 -2.37477592e-01 1.06886384e+00 1.18218285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2442639 1.951E-9 1.159E-5 -4.6692977,3.4443637,1.224934,8.6063369,-3.7980064,-1.4128835 C01 [X(C15H17Cl2N3O2)] 0.2501159 -1.0324127 0.2905291 -0.000008340 0.000021602 0.000008272 0.000018912 -0.000006904 -0.000000182 0.000020265 0.000018643 0.000002558 0.000004318 0.000016403 0.000007816 0.000020749 0.000025721 0.000026399 -0.000021312 -0.000012844 -0.000016261 -0.000012889 0.000025030 0.000001741 -0.000029959 -0.000046752 -0.000008404 0.000004617 0.000018723 0.000001113 0.000007043 -0.000018918 -0.000013053 0.000004643 -0.000004860 0.000004898 -0.000017838 -0.000006173 0.000005552 -0.000012920 0.000025575 0.000006719 0.000003042 0.000003018 -0.000008387 -0.000016830 -0.000017945 -0.000010942 -0.000000660 -0.000009842 -0.000001880 0.000004597 0.000003651 0.000001170 0.000030201 0.000012080 0.000012400 -0.000001109 -0.000011727 -0.000009287 0.000007463 -0.000023750 -0.000002885 -0.000001305 0.000003309 0.000001128 0.000017694 -0.000016169 -0.000001447 -0.000002927 -0.000008716 0.000001324 -0.000003571 0.000006710 0.000006885 -0.000005569 0.000005071 0.000006678 0.000000219 -0.000000624 -0.000002458 -0.000003629 -0.000000808 -0.000005269 0.000011921 0.000004680 -0.000008831 0.000006600 0.000004960 -0.000012414 -0.000000429 0.000001540 0.000006362 0.000000621 -0.000001357 0.000004663 -0.000003042 -0.000005644 -0.000003608 -0.000004518 0.000000844 -0.000002074 -0.000001969 -0.000004540 -0.000003115 -0.000002240 -0.000001874 0.000001852 -0.000003873 -0.000001892 -0.000001434 -0.000002250 -0.000002445 0.000001324 -0.000003537 0.000005525 0.000003386 -0.000002188 0.000000701 -0.000000310 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-DEPAZ21 PAULAPLA Optimization propiconazole_RS CONF85 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_RS CONF85 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_RS/gas/CONF85/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 1.7617 1.7549 1.4116 1.4393 1.424 1.4328 1.3596 1.4482 1.3529 1.3222 1.3204 1.3639 1.5485 1.5325 1.5252 1.5177 1.099 1.096 1.0897 1.5331 1.095 1.0948 1.089 1.0884 1.4015 1.3977 1.531 1.0965 1.0968 1.3928 1.3905 1.0819 1.0941 1.0943 1.0931 1.3895 1.0811 1.3894 1.082 1.0786 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 109.0726 108.2683 122.1592 109.4829 128.0146 102.4603 102.6772 107.0161 107.0485 111.4238 111.1789 109.4922 110.613 101.4892 108.9813 108.9825 115.8342 109.9915 111.0029 103.259 110.5298 107.8994 111.1762 113.9474 109.7959 112.7953 108.4784 107.9912 109.8802 110.7103 106.7723 111.5727 108.438 108.4698 108.7692 110.025 109.5336 123.8879 118.7857 117.3194 112.3422 109.6508 109.5239 109.2649 109.5842 106.292 122.239 116.1103 121.6507 122.1835 118.0152 119.8011 110.9571 111.0003 111.4047 107.6271 107.8449 107.8444 119.0664 120.2477 120.6859 118.748 120.8694 120.3825 110.347 122.6148 127.0329 119.1137 119.8603 121.0257 115.0295 121.6785 123.2897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -13.2174 -132.4947 106.4482 28.2466 150.9412 -87.7841 -9.0306 107.5456 -129.9303 25.9864 -92.9959 146.9391 174.3273 0.5556 -90.3945 29.3763 148.2545 82.1463 -158.0829 -39.2047 -0.4978 178.7262 -173.8032 5.4208 -0.455 179.0074 0.2022 -178.9791 0.1716 -179.2811 68.8133 -50.7618 -170.7432 -47.7431 -167.3181 72.7005 -169.6174 70.8075 -49.1739 -170.0184 10.9674 -51.8307 129.1551 71.03 -107.9842 -32.4588 86.0748 -149.2126 -150.3097 -31.7761 92.9365 82.8287 -158.6377 -33.9252 -178.5981 59.4397 -55.9277 -64.9852 173.0527 57.6853 61.3675 -60.5946 -175.962 -178.2163 60.0796 -56.1948 -57.0478 -178.7519 64.9737 60.6474 -61.0567 -177.3311 -0.0593 -179.9351 178.9683 -0.9075 179.8779 -0.2855 0.799 -179.3645 -59.6099 60.018 -179.7817 62.3139 -178.0581 -57.8578 178.4028 -61.9692 58.2311 -179.472 0.5576 0.411 -179.5594 -0.192 179.8097 179.9743 -0.024 -179.9483 0.235 0.0219 -179.7948 179.8419 -0.3428 -0.1597 179.6556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00158 0.00224 0.00281 0.00345 0.00358 0.00433 0.00768 0.00901 0.00974 0.01343 0.01744 0.01793 0.02125 0.02288 0.02435 0.02528 0.02722 0.03036 0.03394 0.03632 0.03674 0.03828 0.03842 0.03889 0.03985 0.04269 0.04364 0.04565 0.04601 0.04781 0.05159 0.05211 0.05791 0.05906 0.06935 0.07190 0.07239 0.07321 0.08278 0.09104 0.09528 0.09938 0.10151 0.10757 0.10813 0.11314 0.11579 0.11639 0.11764 0.12183 0.12240 0.12577 0.13514 0.13871 0.15243 0.15838 0.16018 0.16155 0.17284 0.17639 0.18403 0.19388 0.20129 0.20816 0.21376 0.21943 0.22153 0.23292 0.24190 0.24615 0.24856 0.25579 0.25856 0.26203 0.27928 0.28736 0.29416 0.30090 0.30538 0.31374 0.31684 0.32012 0.32740 0.32879 0.32997 0.33104 0.33210 0.33433 0.33747 0.34164 0.34315 0.34432 0.34902 0.35206 0.36019 0.36261 0.36466 0.36721 0.37004 0.37146 0.37861 0.39298 0.41171 0.42674 0.45162 0.45771 0.46354 0.50297 0.50844 0.52207 0.60011 Angle between quadratic step and forces= 64.43 degrees. 1 2 0.00015025 0.00000002 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 3.32917 3.31629 2.66746 2.71991 2.69088 2.70768 2.56920 2.73679 2.55660 2.49857 2.49510 2.57735 2.92628 2.89610 2.88216 2.86811 2.07690 2.07123 2.05924 2.89719 2.06924 2.06894 2.05783 2.05682 2.64854 2.64124 2.89321 2.07200 2.07271 2.63193 2.62760 2.04448 2.06761 2.06798 2.06563 2.62586 2.04291 2.62553 2.04461 2.03822 2.03963 1.90368 1.88964 2.13208 1.91084 2.23428 1.78827 1.79206 1.86778 1.86835 1.94471 1.94044 1.91100 1.93056 1.77132 1.90208 1.90210 2.02169 1.91971 1.93737 1.80221 1.92911 1.88320 1.94039 1.98876 1.91630 1.96865 1.89331 1.88480 1.91777 1.93226 1.86353 1.94731 1.89260 1.89315 1.89838 1.92030 1.91172 2.16225 2.07320 2.04761 1.96074 1.91377 1.91155 1.90703 1.91260 1.85515 2.13347 2.02651 2.12320 2.13250 2.05975 2.09092 1.93657 1.93732 1.94438 1.87845 1.88225 1.88224 2.07810 2.09872 2.10637 2.07254 2.10957 2.10107 1.92592 2.14003 2.21714 2.07893 2.09196 2.11230 2.00764 2.12369 2.15181 -0.23069 -2.31247 1.85787 0.49300 2.63442 -1.53212 -0.15761 1.87703 -2.26771 0.45355 -1.62309 2.56457 3.04258 0.00970 -1.57768 0.51271 2.58753 1.43372 -2.75907 -0.68425 -0.00869 3.11936 -3.03344 0.09461 -0.00794 3.12427 0.00353 -3.12377 0.00299 -3.12905 1.20102 -0.88596 -2.98003 -0.83327 -2.92025 1.26886 -2.96038 1.23582 -0.85825 -2.96738 0.19142 -0.90462 2.25418 1.23971 -1.88468 -0.56651 1.50229 -2.60425 -2.62340 -0.55460 1.62205 1.44563 -2.76875 -0.59211 -3.11713 1.03742 -0.97612 -1.13421 3.02034 1.00680 1.07106 -1.05758 -3.07112 -3.11046 1.04859 -0.98078 -0.99567 -3.11981 1.13400 1.05850 -1.06564 -3.09501 -0.00103 -3.14046 3.12359 -0.01584 3.13946 -0.00498 0.01395 -3.13050 -1.04039 1.04751 -3.13778 1.08758 -3.10770 -1.00981 3.11372 -1.08157 1.01632 -3.13238 0.00973 0.00717 -3.13390 -0.00335 3.13827 3.14114 -0.00042 -3.14069 0.00410 0.00038 -3.13801 3.13883 -0.00598 -0.00279 3.13558 0.00002 0.00002 -0.00003 -0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 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 0.00000 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00002 0.00009 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00006 0.00001 0.00002 0.00001 0.00007 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00008 -0.00001 0.00010 -0.00002 -0.00003 0.00005 0.00006 0.00000 -0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00004 0.00003 -0.00009 0.00002 -0.00003 0.00001 0.00006 0.00004 -0.00010 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00003 0.00004 0.00006 -0.00016 0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00000 0.00004 0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00008 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 0.00002 -0.00009 0.00011 0.00017 0.00009 -0.00013 -0.00020 -0.00007 0.00007 0.00002 -0.00004 0.00003 -0.00012 0.00001 0.00007 -0.00007 -0.00008 0.00003 -0.00011 0.00000 0.00004 -0.00001 0.00010 -0.00002 -0.00009 -0.00003 0.00001 -0.00006 0.00008 -0.00005 -0.00012 0.00002 0.00004 -0.00003 0.00011 0.00004 -0.00002 0.00008 0.00002 -0.00002 -0.00008 0.00009 0.00010 0.00005 0.00008 0.00009 0.00004 0.00014 0.00014 0.00009 -0.00009 -0.00008 -0.00005 -0.00005 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00021 -0.00023 -0.00020 -0.00022 -0.00024 -0.00021 -0.00026 -0.00028 -0.00025 -0.00007 -0.00008 -0.00001 -0.00003 0.00005 0.00007 -0.00000 0.00001 -0.00014 -0.00013 -0.00014 -0.00010 -0.00009 -0.00009 -0.00016 -0.00015 -0.00015 0.00002 -0.00000 0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00005 0.00001 -0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00003 0.00004 0.00012 0.00008 -0.00014 0.00000 0.00006 0.00002 0.00009 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00006 0.00001 0.00002 0.00001 0.00007 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00008 -0.00001 0.00010 -0.00002 -0.00003 0.00005 0.00006 0.00000 -0.00006 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00004 0.00003 -0.00009 0.00002 -0.00003 0.00001 0.00006 0.00004 -0.00010 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00003 0.00004 0.00006 -0.00016 0.00006 -0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00004 0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00000 0.00004 0.00001 -0.00002 0.00001 0.00003 0.00005 -0.00008 0.00002 -0.00003 0.00001 0.00004 0.00000 -0.00004 -0.00004 -0.00002 -0.00004 -0.00003 0.00002 -0.00009 0.00011 0.00017 0.00009 -0.00013 -0.00020 -0.00007 0.00007 0.00002 -0.00004 0.00003 -0.00012 0.00001 0.00007 -0.00007 -0.00008 0.00003 -0.00011 0.00000 0.00004 -0.00001 0.00010 -0.00002 -0.00009 -0.00003 0.00001 -0.00006 0.00008 -0.00005 -0.00012 0.00002 0.00004 -0.00003 0.00011 0.00004 -0.00002 0.00008 0.00002 -0.00002 -0.00008 0.00009 0.00010 0.00005 0.00008 0.00009 0.00004 0.00014 0.00014 0.00009 -0.00009 -0.00008 -0.00005 -0.00005 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00021 -0.00023 -0.00020 -0.00022 -0.00024 -0.00021 -0.00026 -0.00028 -0.00025 -0.00007 -0.00008 -0.00001 -0.00003 0.00005 0.00007 -0.00000 0.00001 -0.00014 -0.00013 -0.00014 -0.00010 -0.00009 -0.00009 -0.00016 -0.00015 -0.00015 0.00002 -0.00000 0.00003 0.00001 0.00002 -0.00004 0.00001 -0.00005 0.00001 -0.00000 0.00003 0.00001 -0.00004 -0.00002 0.00003 0.00004 3.32929 3.31637 2.66731 2.71991 2.69093 2.70770 2.56929 2.73677 2.55657 2.49854 2.49513 2.57738 2.92630 2.89611 2.88214 2.86812 2.07691 2.07124 2.05926 2.89718 2.06924 2.06895 2.05785 2.05685 2.64852 2.64130 2.89322 2.07202 2.07272 2.63201 2.62761 2.04450 2.06762 2.06799 2.06564 2.62588 2.04289 2.62557 2.04461 2.03823 2.03964 1.90369 1.88960 2.13200 1.91083 2.23438 1.78825 1.79202 1.86783 1.86840 1.94472 1.94038 1.91097 1.93054 1.77134 1.90207 1.90212 2.02173 1.91975 1.93728 1.80223 1.92908 1.88321 1.94045 1.98879 1.91620 1.96865 1.89329 1.88484 1.91777 1.93226 1.86349 1.94729 1.89265 1.89319 1.89842 1.92035 1.91156 2.16231 2.07317 2.04758 1.96075 1.91380 1.91156 1.90702 1.91260 1.85510 2.13345 2.02649 2.12325 2.13251 2.05977 2.09090 1.93659 1.93735 1.94438 1.87843 1.88223 1.88222 2.07806 2.09872 2.10640 2.07255 2.10955 2.10109 1.92595 2.14008 2.21707 2.07895 2.09193 2.11230 2.00768 2.12369 2.15177 -0.23073 -2.31249 1.85783 0.49296 2.63444 -1.53221 -0.15751 1.87719 -2.26762 0.45342 -1.62328 2.56450 3.04265 0.00972 -1.57772 0.51275 2.58741 1.43373 -2.75899 -0.68433 -0.00877 3.11939 -3.03355 0.09461 -0.00790 3.12426 0.00363 -3.12380 0.00291 -3.12908 1.20103 -0.88602 -2.97995 -0.83332 -2.92037 1.26888 -2.96034 1.23579 -0.85814 -2.96734 0.19140 -0.90453 2.25421 1.23969 -1.88476 -0.56642 1.50239 -2.60420 -2.62332 -0.55451 1.62208 1.44577 -2.76861 -0.59201 -3.11721 1.03734 -0.97617 -1.13425 3.02030 1.00678 1.07102 -1.05761 -3.07113 -3.11067 1.04836 -0.98098 -0.99589 -3.12005 1.13379 1.05824 -1.06592 -3.09527 -0.00111 -3.14054 3.12357 -0.01587 3.13952 -0.00492 0.01394 -3.13049 -1.04053 1.04738 -3.13792 1.08748 -3.10779 -1.00990 3.11356 -1.08171 1.01617 -3.13236 0.00973 0.00720 -3.13389 -0.00333 3.13823 3.14116 -0.00047 -3.14068 0.00410 0.00041 -3.13800 3.13880 -0.00600 -0.00276 3.13562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.000656 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.077504e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 1.7617 1.7549 1.4116 1.4393 1.424 1.4328 1.3596 1.4482 1.3529 1.3222 1.3204 1.3639 1.5485 1.5325 1.5252 1.5177 1.099 1.096 1.0897 1.5331 1.095 1.0948 1.089 1.0884 1.4015 1.3977 1.531 1.0965 1.0968 1.3928 1.3905 1.0819 1.0941 1.0943 1.0931 1.3895 1.0811 1.3894 1.082 1.0786 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.0726 108.2683 122.1592 109.4829 128.0146 102.4603 102.6772 107.0161 107.0485 111.4238 111.1789 109.4922 110.613 101.4892 108.9813 108.9825 115.8342 109.9915 111.0029 103.259 110.5298 107.8994 111.1762 113.9474 109.7959 112.7953 108.4784 107.9912 109.8802 110.7103 106.7723 111.5727 108.438 108.4698 108.7692 110.025 109.5336 123.8879 118.7857 117.3194 112.3422 109.6508 109.5239 109.2649 109.5842 106.292 122.239 116.1103 121.6507 122.1835 118.0152 119.8011 110.9571 111.0003 111.4047 107.6271 107.8449 107.8444 119.0664 120.2477 120.6859 118.748 120.8694 120.3825 110.347 122.6148 127.0329 119.1137 119.8603 121.0257 115.0295 121.6785 123.2897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -13.2174 -132.4947 106.4482 28.2466 150.9412 -87.7841 -9.0306 107.5456 -129.9303 25.9864 -92.9959 146.9391 174.3273 0.5556 -90.3945 29.3763 148.2545 82.1463 -158.0829 -39.2047 -0.4978 178.7262 -173.8032 5.4208 -0.455 179.0074 0.2022 -178.9791 0.1716 -179.2811 68.8133 -50.7618 -170.7432 -47.7431 -167.3181 72.7005 -169.6174 70.8075 -49.1739 -170.0184 10.9674 -51.8307 129.1551 71.03 -107.9842 -32.4588 86.0748 -149.2126 -150.3097 -31.7761 92.9365 82.8287 -158.6377 -33.9252 -178.5981 59.4397 -55.9277 -64.9852 173.0527 57.6853 61.3675 -60.5946 -175.962 -178.2163 60.0796 -56.1948 -57.0478 -178.7519 64.9737 60.6474 -61.0567 -177.3311 -0.0593 -179.9351 178.9683 -0.9075 179.8779 -0.2855 0.799 -179.3645 -59.6099 60.018 -179.7817 62.3139 -178.0581 -57.8578 178.4028 -61.9692 58.2311 -179.472 0.5576 0.411 -179.5594 -0.192 179.8097 179.9743 -0.024 -179.9483 0.235 0.0219 -179.7948 179.8419 -0.3428 -0.1597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2134.1635111658 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 -0.0471548869 0.000000 5.382426 0.000000 4.591959 6.696146 0.000000 3.034814 6.727070 2.279593 0.000000 4.332632 8.215509 2.923295 2.812158 0.000000 5.644736 9.106759 3.164369 3.747870 1.359563 0.000000 5.710135 10.206913 4.609347 4.023872 2.194508 2.265885 0.000000 3.203263 6.089673 1.411558 1.423951 2.478808 3.306938 4.327968 0.000000 5.153327 7.395821 1.439312 2.319831 3.671629 3.822473 4.798024 2.322042 0.000000 4.445182 7.755793 2.296141 1.432842 3.229717 3.713428 3.946087 2.315125 1.525172 0.000000 6.582090 8.692863 2.407532 3.667067 4.252266 3.900091 5.001427 3.594327 1.517739 2.578203 0.000000 3.433047 6.802583 2.381616 2.453327 1.448248 2.458030 3.599186 1.548519 3.495622 3.322360 4.422791 0.000000 2.775305 4.558242 2.433421 2.415097 3.813043 4.702298 5.753321 1.532548 3.308546 3.485346 4.683502 2.533296 0.000000 7.498373 9.678185 3.788417 4.501361 5.429800 5.097066 5.729113 4.804085 2.541074 3.154263 1.533125 5.736414 5.839388 0.000000 1.761722 4.011475 3.754771 3.000763 4.508565 5.619623 6.311901 2.590035 4.484069 4.308061 5.934549 3.245439 1.401545 6.976670 0.000000 4.044732 4.013599 2.733408 3.544747 4.785094 5.412661 6.804913 2.522923 3.619913 4.290936 4.809515 3.502029 1.397685 5.995673 2.390804 0.000000 8.927548 10.990990 4.952735 5.912673 6.384915 5.763564 6.454324 6.094856 3.902687 4.569562 2.545400 6.844783 7.180755 1.531022 8.386158 7.233227 0.000000 2.683867 2.717245 4.862853 4.321363 5.843408 6.915005 7.693045 3.868118 5.579285 5.555115 7.019515 4.511305 2.439816 8.033606 1.392758 2.774483 9.442584 0.000000 4.542072 2.727259 4.116982 4.720938 6.061179 6.744923 8.106208 3.824033 4.904445 5.542548 6.086835 4.701333 2.440737 7.188340 2.782424 1.390467 8.422973 2.418951 0.000000 4.414180 8.976036 3.912709 3.049994 1.352894 2.214875 1.320353 3.304158 4.303949 3.396836 4.886406 2.518153 4.613934 5.785140 5.051256 5.765135 6.754656 6.422551 7.003756 0.000000 3.987947 1.754903 4.991771 5.017672 6.494980 7.387664 8.479916 4.334832 5.738127 6.063494 7.069308 5.099495 2.803372 8.111712 2.398133 2.392080 9.444348 1.389546 1.389369 7.269361 0.000000 6.277905 10.213116 4.168765 4.304390 2.091004 1.322186 1.363877 4.252634 4.481321 4.060234 4.389350 3.486528 5.725492 5.281217 6.532233 6.555302 5.814922 7.884747 7.902986 2.096161 8.475918 0.000000 5.293612 6.873847 2.075722 2.760976 4.620802 4.876400 5.824184 2.802045 1.099046 2.163376 2.169598 4.209499 3.306962 2.817594 4.416022 3.367237 4.225002 5.315127 4.473185 5.239538 5.323851 5.572148 0.000000 4.967437 8.677261 2.776864 2.087068 2.820622 3.107510 3.024772 2.854968 2.176052 1.096046 2.684424 3.391405 4.246282 3.206941 5.055320 5.111259 4.407400 6.378467 6.423636 2.767491 6.952899 3.164496 3.058250 0.000000 4.753821 8.014701 3.236662 2.049454 4.221023 4.743397 4.661178 3.186894 2.205175 1.089704 3.147735 4.297996 4.089834 3.239903 4.722366 4.868767 4.709249 5.868562 5.989603 4.171788 6.407293 4.939769 2.417076 1.788230 0.000000 7.110328 8.569394 2.633680 4.381279 4.830333 4.372347 5.817696 4.003457 2.134483 3.491604 1.094993 4.814471 4.881034 2.165923 6.224993 4.699894 2.768915 7.182722 5.894086 5.662157 7.026741 5.040827 2.487308 3.702357 4.079574 0.000000 6.684647 9.234072 2.598069 3.804048 3.657553 3.050945 4.194231 3.679139 2.128069 2.791686 1.094833 4.126866 4.981441 2.176310 6.210781 5.261847 2.809603 7.396818 6.610337 4.271443 7.553021 3.427751 3.054540 2.484913 3.542332 1.757715 0.000000 4.211484 6.771782 2.544165 3.364742 2.069020 2.579059 4.238011 2.160759 3.885764 4.084068 4.621248 1.088957 2.845038 6.067830 3.702825 3.427702 7.043003 4.785804 4.573365 3.337890 5.135731 3.813788 4.567914 4.157162 5.109971 4.780899 4.295220 0.000000 2.725044 6.554183 3.323209 2.816686 2.069022 3.278002 3.959660 2.176437 4.363770 3.965826 5.421190 1.088425 2.690863 6.665361 2.904887 3.829722 7.837976 4.120715 4.825110 2.719151 4.928752 4.132317 4.968693 4.073564 4.810755 5.850033 5.157332 1.778509 0.000000 7.255782 9.980335 4.095714 4.255486 5.263915 5.050172 5.235513 4.853094 2.789656 2.824939 2.164089 5.728522 5.987346 1.096455 6.986822 6.375660 2.157306 8.120725 7.595496 5.362221 8.375144 5.014531 3.175514 2.703961 2.714514 3.069972 2.516177 6.231344 6.567773 0.000000 7.596153 9.318822 4.089061 4.730286 6.113941 5.933665 6.592723 5.063212 2.757833 3.473909 2.162747 6.211042 5.857725 1.096831 6.947367 5.879059 2.161672 7.872673 6.937678 6.498578 7.854112 6.224427 2.585153 3.822304 3.332248 2.527956 3.076071 6.551110 7.088348 1.754994 0.000000 4.904597 4.871482 2.301718 3.781843 4.753342 5.113955 6.733085 2.672164 3.195362 4.204173 4.131089 3.635521 2.131793 5.378458 3.367378 1.081893 6.486558 3.856346 2.144568 5.846218 3.375442 6.288297 2.982891 4.954272 4.862095 3.837516 4.610684 3.392892 4.227020 5.907565 5.293359 0.000000 9.071462 11.484036 5.104073 6.059702 6.066473 5.280131 5.902257 6.207861 4.227062 4.746934 2.804404 6.721983 7.441357 2.177025 8.649636 7.599220 1.094130 9.791467 8.865709 6.383649 9.872928 5.175318 4.784301 4.340970 5.028845 3.115254 2.624952 6.895781 7.725007 2.519874 3.076829 6.854607 0.000000 9.354494 10.917627 5.105738 6.410179 6.828123 6.141658 7.145508 6.381543 4.211755 5.167024 2.808320 7.147483 7.344128 2.177714 8.624834 7.192415 1.094325 9.592761 8.312793 7.375480 9.439512 6.366313 4.417500 5.121953 5.393455 2.584726 3.173644 7.195483 8.182279 3.074056 2.523355 6.336891 1.766302 0.000000 9.632512 11.730766 5.888484 6.617266 7.274486 6.705778 7.158765 6.956242 4.715313 5.218858 3.499515 7.769977 8.012989 2.181829 9.156657 8.090557 1.093082 10.195501 9.238568 7.513846 10.218049 6.635592 4.917827 5.063161 5.155242 3.778239 3.810350 8.041344 8.725149 2.497623 2.505018 7.387169 1.767751 1.767903 0.000000 2.789026 2.859493 5.839313 5.019205 6.530914 7.691279 8.264708 4.738876 6.503577 6.312212 7.975018 5.257380 3.415794 8.934038 2.150671 3.855536 10.375579 1.081061 3.399582 6.963162 2.152383 8.588354 6.244485 7.105177 6.538932 8.199745 8.329265 5.602842 4.692288 8.940539 8.763973 4.937388 10.717020 10.576500 11.094073 0.000000 5.623729 2.871307 4.717406 5.625858 6.877842 7.422417 8.942246 4.678804 5.458523 6.297318 6.478740 5.548200 3.419839 7.554012 3.864379 2.155883 8.684327 3.398410 1.081960 7.898990 2.149785 8.622295 4.941376 7.181818 6.735614 6.114871 7.063815 5.281444 5.764491 8.085156 7.232395 2.483314 9.181486 8.442533 9.496118 4.292571 0.000000 3.742657 8.703543 4.378758 2.970230 2.136972 3.239988 2.149900 3.473983 4.716601 3.596850 5.528795 2.837341 4.565557 6.340817 4.709189 5.856276 7.442163 6.046483 6.986899 1.078580 7.051655 3.154763 5.516065 3.159525 4.187659 6.345370 5.063733 3.806060 2.668839 5.831786 6.939687 6.122087 7.165396 8.103941 8.137120 6.446432 7.960143 0.000000 7.350669 11.153313 4.894145 5.248025 3.131612 2.100470 2.154310 5.184528 5.093271 4.807643 4.688000 4.475767 6.668690 5.442099 7.550591 7.395383 5.690981 8.892971 8.758731 3.137247 9.417396 1.079324 6.190763 3.851768 5.635141 5.273404 3.627668 4.670008 5.170865 5.209778 6.470138 7.016145 4.890462 6.227345 6.475718 9.627832 9.411302 4.167488 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3775514 0.1407720 0.1149047 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= 2.28D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.12D-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= 611 611 611 611 611 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24426389586 -1817.24426390 1 1.811392508312e+03 -8.544135856073e+03 2.781382727587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 790000000 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 77.14% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 2.52D+02 6.13D+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= 5.59D+01 1.30D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 4.81D-01 5.47D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.68D-03 3.22D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.86D-06 2.39D-04. 109 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.36D-08 1.08D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.95D-11 2.94D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.71D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 744 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.214 -11.703 210.117 0.905 -23.894 170.718 386.815 -19.870 318.507 -1.211 -59.855 288.139 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91859.100S Thu Sep 16 06:14:00 2021 -2.37477948e-01 1.06886381e+00 1.18218416e-01 2.94213932e+02 -1.17030936e+01 2.10117447e+02 9.05424185e-01 -2.38940991e+01 1.70718146e+02 -4.7196 -2.2964 0.0005 0.0018 0.0023 1.2092 17.9356 26.7149 39.0153 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 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0.000025725 0.000026402 -0.000021311 -0.000012852 -0.000016266 -0.000012888 0.000025031 0.000001742 -0.000029961 -0.000046771 -0.000008416 0.000004616 0.000018730 0.000001111 0.000007039 -0.000018922 -0.000013052 0.000004644 -0.000004863 0.000004901 -0.000017850 -0.000006171 0.000005555 -0.000012924 0.000025580 0.000006714 0.000003043 0.000003020 -0.000008387 -0.000016804 -0.000017932 -0.000010931 -0.000000654 -0.000009855 -0.000001885 0.000004597 0.000003652 0.000001170 0.000030206 0.000012085 0.000012404 -0.000001097 -0.000011735 -0.000009283 0.000007460 -0.000023750 -0.000002884 -0.000001325 0.000003316 0.000001128 0.000017689 -0.000016165 -0.000001443 -0.000002927 -0.000008716 0.000001324 -0.000003571 0.000006712 0.000006884 -0.000005568 0.000005071 0.000006677 0.000000219 -0.000000624 -0.000002458 -0.000003630 -0.000000808 -0.000005270 0.000011922 0.000004678 -0.000008835 0.000006602 0.000004962 -0.000012414 -0.000000429 0.000001539 0.000006362 0.000000621 -0.000001357 0.000004663 -0.000003048 -0.000005647 -0.000003610 -0.000004518 0.000000844 -0.000002075 -0.000001969 -0.000004541 -0.000003116 -0.000002240 -0.000001874 0.000001853 -0.000003877 -0.000001894 -0.000001435 -0.000002252 -0.000002444 0.000001324 -0.000003537 0.000005525 0.000003385 -0.000002189 0.000000700 -0.000000311 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 16-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_RS/gas/CONF85/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF85 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 2134.1635111658 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 -0.0471548869 0.000000 5.382426 0.000000 4.591959 6.696146 0.000000 3.034814 6.727070 2.279593 0.000000 4.332632 8.215509 2.923295 2.812158 0.000000 5.644736 9.106759 3.164369 3.747870 1.359563 0.000000 5.710135 10.206913 4.609347 4.023872 2.194508 2.265885 0.000000 3.203263 6.089673 1.411558 1.423951 2.478808 3.306938 4.327968 0.000000 5.153327 7.395821 1.439312 2.319831 3.671629 3.822473 4.798024 2.322042 0.000000 4.445182 7.755793 2.296141 1.432842 3.229717 3.713428 3.946087 2.315125 1.525172 0.000000 6.582090 8.692863 2.407532 3.667067 4.252266 3.900091 5.001427 3.594327 1.517739 2.578203 0.000000 3.433047 6.802583 2.381616 2.453327 1.448248 2.458030 3.599186 1.548519 3.495622 3.322360 4.422791 0.000000 2.775305 4.558242 2.433421 2.415097 3.813043 4.702298 5.753321 1.532548 3.308546 3.485346 4.683502 2.533296 0.000000 7.498373 9.678185 3.788417 4.501361 5.429800 5.097066 5.729113 4.804085 2.541074 3.154263 1.533125 5.736414 5.839388 0.000000 1.761722 4.011475 3.754771 3.000763 4.508565 5.619623 6.311901 2.590035 4.484069 4.308061 5.934549 3.245439 1.401545 6.976670 0.000000 4.044732 4.013599 2.733408 3.544747 4.785094 5.412661 6.804913 2.522923 3.619913 4.290936 4.809515 3.502029 1.397685 5.995673 2.390804 0.000000 8.927548 10.990990 4.952735 5.912673 6.384915 5.763564 6.454324 6.094856 3.902687 4.569562 2.545400 6.844783 7.180755 1.531022 8.386158 7.233227 0.000000 2.683867 2.717245 4.862853 4.321363 5.843408 6.915005 7.693045 3.868118 5.579285 5.555115 7.019515 4.511305 2.439816 8.033606 1.392758 2.774483 9.442584 0.000000 4.542072 2.727259 4.116982 4.720938 6.061179 6.744923 8.106208 3.824033 4.904445 5.542548 6.086835 4.701333 2.440737 7.188340 2.782424 1.390467 8.422973 2.418951 0.000000 4.414180 8.976036 3.912709 3.049994 1.352894 2.214875 1.320353 3.304158 4.303949 3.396836 4.886406 2.518153 4.613934 5.785140 5.051256 5.765135 6.754656 6.422551 7.003756 0.000000 3.987947 1.754903 4.991771 5.017672 6.494980 7.387664 8.479916 4.334832 5.738127 6.063494 7.069308 5.099495 2.803372 8.111712 2.398133 2.392080 9.444348 1.389546 1.389369 7.269361 0.000000 6.277905 10.213116 4.168765 4.304390 2.091004 1.322186 1.363877 4.252634 4.481321 4.060234 4.389350 3.486528 5.725492 5.281217 6.532233 6.555302 5.814922 7.884747 7.902986 2.096161 8.475918 0.000000 5.293612 6.873847 2.075722 2.760976 4.620802 4.876400 5.824184 2.802045 1.099046 2.163376 2.169598 4.209499 3.306962 2.817594 4.416022 3.367237 4.225002 5.315127 4.473185 5.239538 5.323851 5.572148 0.000000 4.967437 8.677261 2.776864 2.087068 2.820622 3.107510 3.024772 2.854968 2.176052 1.096046 2.684424 3.391405 4.246282 3.206941 5.055320 5.111259 4.407400 6.378467 6.423636 2.767491 6.952899 3.164496 3.058250 0.000000 4.753821 8.014701 3.236662 2.049454 4.221023 4.743397 4.661178 3.186894 2.205175 1.089704 3.147735 4.297996 4.089834 3.239903 4.722366 4.868767 4.709249 5.868562 5.989603 4.171788 6.407293 4.939769 2.417076 1.788230 0.000000 7.110328 8.569394 2.633680 4.381279 4.830333 4.372347 5.817696 4.003457 2.134483 3.491604 1.094993 4.814471 4.881034 2.165923 6.224993 4.699894 2.768915 7.182722 5.894086 5.662157 7.026741 5.040827 2.487308 3.702357 4.079574 0.000000 6.684647 9.234072 2.598069 3.804048 3.657553 3.050945 4.194231 3.679139 2.128069 2.791686 1.094833 4.126866 4.981441 2.176310 6.210781 5.261847 2.809603 7.396818 6.610337 4.271443 7.553021 3.427751 3.054540 2.484913 3.542332 1.757715 0.000000 4.211484 6.771782 2.544165 3.364742 2.069020 2.579059 4.238011 2.160759 3.885764 4.084068 4.621248 1.088957 2.845038 6.067830 3.702825 3.427702 7.043003 4.785804 4.573365 3.337890 5.135731 3.813788 4.567914 4.157162 5.109971 4.780899 4.295220 0.000000 2.725044 6.554183 3.323209 2.816686 2.069022 3.278002 3.959660 2.176437 4.363770 3.965826 5.421190 1.088425 2.690863 6.665361 2.904887 3.829722 7.837976 4.120715 4.825110 2.719151 4.928752 4.132317 4.968693 4.073564 4.810755 5.850033 5.157332 1.778509 0.000000 7.255782 9.980335 4.095714 4.255486 5.263915 5.050172 5.235513 4.853094 2.789656 2.824939 2.164089 5.728522 5.987346 1.096455 6.986822 6.375660 2.157306 8.120725 7.595496 5.362221 8.375144 5.014531 3.175514 2.703961 2.714514 3.069972 2.516177 6.231344 6.567773 0.000000 7.596153 9.318822 4.089061 4.730286 6.113941 5.933665 6.592723 5.063212 2.757833 3.473909 2.162747 6.211042 5.857725 1.096831 6.947367 5.879059 2.161672 7.872673 6.937678 6.498578 7.854112 6.224427 2.585153 3.822304 3.332248 2.527956 3.076071 6.551110 7.088348 1.754994 0.000000 4.904597 4.871482 2.301718 3.781843 4.753342 5.113955 6.733085 2.672164 3.195362 4.204173 4.131089 3.635521 2.131793 5.378458 3.367378 1.081893 6.486558 3.856346 2.144568 5.846218 3.375442 6.288297 2.982891 4.954272 4.862095 3.837516 4.610684 3.392892 4.227020 5.907565 5.293359 0.000000 9.071462 11.484036 5.104073 6.059702 6.066473 5.280131 5.902257 6.207861 4.227062 4.746934 2.804404 6.721983 7.441357 2.177025 8.649636 7.599220 1.094130 9.791467 8.865709 6.383649 9.872928 5.175318 4.784301 4.340970 5.028845 3.115254 2.624952 6.895781 7.725007 2.519874 3.076829 6.854607 0.000000 9.354494 10.917627 5.105738 6.410179 6.828123 6.141658 7.145508 6.381543 4.211755 5.167024 2.808320 7.147483 7.344128 2.177714 8.624834 7.192415 1.094325 9.592761 8.312793 7.375480 9.439512 6.366313 4.417500 5.121953 5.393455 2.584726 3.173644 7.195483 8.182279 3.074056 2.523355 6.336891 1.766302 0.000000 9.632512 11.730766 5.888484 6.617266 7.274486 6.705778 7.158765 6.956242 4.715313 5.218858 3.499515 7.769977 8.012989 2.181829 9.156657 8.090557 1.093082 10.195501 9.238568 7.513846 10.218049 6.635592 4.917827 5.063161 5.155242 3.778239 3.810350 8.041344 8.725149 2.497623 2.505018 7.387169 1.767751 1.767903 0.000000 2.789026 2.859493 5.839313 5.019205 6.530914 7.691279 8.264708 4.738876 6.503577 6.312212 7.975018 5.257380 3.415794 8.934038 2.150671 3.855536 10.375579 1.081061 3.399582 6.963162 2.152383 8.588354 6.244485 7.105177 6.538932 8.199745 8.329265 5.602842 4.692288 8.940539 8.763973 4.937388 10.717020 10.576500 11.094073 0.000000 5.623729 2.871307 4.717406 5.625858 6.877842 7.422417 8.942246 4.678804 5.458523 6.297318 6.478740 5.548200 3.419839 7.554012 3.864379 2.155883 8.684327 3.398410 1.081960 7.898990 2.149785 8.622295 4.941376 7.181818 6.735614 6.114871 7.063815 5.281444 5.764491 8.085156 7.232395 2.483314 9.181486 8.442533 9.496118 4.292571 0.000000 3.742657 8.703543 4.378758 2.970230 2.136972 3.239988 2.149900 3.473983 4.716601 3.596850 5.528795 2.837341 4.565557 6.340817 4.709189 5.856276 7.442163 6.046483 6.986899 1.078580 7.051655 3.154763 5.516065 3.159525 4.187659 6.345370 5.063733 3.806060 2.668839 5.831786 6.939687 6.122087 7.165396 8.103941 8.137120 6.446432 7.960143 0.000000 7.350669 11.153313 4.894145 5.248025 3.131612 2.100470 2.154310 5.184528 5.093271 4.807643 4.688000 4.475767 6.668690 5.442099 7.550591 7.395383 5.690981 8.892971 8.758731 3.137247 9.417396 1.079324 6.190763 3.851768 5.635141 5.273404 3.627668 4.670008 5.170865 5.209778 6.470138 7.016145 4.890462 6.227345 6.475718 9.627832 9.411302 4.167488 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3775514 0.1407720 0.1149047 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= 2.28D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.12D-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= 611 611 611 611 611 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24426389580 -1817.24426390 1 1.811392508258e+03 -8.544135856902e+03 2.781382728469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT848.400S Thu Sep 16 06:14:39 2021 GINC-DEPAZ21 PAULAPLA 16-Sep-2021 0 Wavefunction propiconazole_RS CONF85 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2442639 RMSD=2.446e-09 Dipole=0.2501156,-1.0324128,0.290529 Quadrupole=-4.6693012,3.4443645,1.2249367,8.6063381,-3.7980061,-1.4128837 PG=C01 [X(C15H17Cl2N3O2)] 0 1.7357632143 2.3075505401 0.9906969337 0 5.6742580488 -1.1793341521 -0.1496556317 0 -1.0078239166 -1.0331427597 -0.558040755 0 -0.7163285499 0.5218321555 1.083187314 0 -1.967772289 1.6610047036 -1.1627887328 0 -2.9840607059 1.0741383723 -1.849197447 0 -3.7862749903 2.6422158112 -0.4237779798 0 -0.274510366 0.121677373 -0.2099911695 0 -1.6732696935 -1.538647864 0.6138238834 0 -1.8638040109 -0.263607967 1.4287601025 0 -2.9457419924 -2.2496104443 0.1908848338 0 -0.5984313643 1.2020717179 -1.2709978025 0 1.2310669633 -0.1618991091 -0.1709485808 0 -3.7446296063 -2.7953091102 1.3801969379 0 2.1821454419 0.7341111765 0.3359486909 0 1.7013343856 -1.3733089455 -0.685591453 0 -5.0030307165 -3.5479749523 0.9397988312 0 3.5409152215 0.428515357 0.3474263695 0 3.052341234 -1.7022040046 -0.6882648412 0 -2.4715419754 2.587331814 -0.3151699871 0 3.9626044067 -0.7924238325 -0.1647497331 0 -4.0476318172 1.7001853416 -1.374793836 0 -0.9958111255 -2.2243356486 1.141823466 0 -2.7855066136 0.2555607112 1.1419767622 0 -1.8492959269 -0.4214354826 2.5068767263 0 -2.6775778189 -3.0685337558 -0.4847351068 0 -3.5494194751 -1.5451894619 -0.390514209 0 -0.4560375659 0.7737418993 -2.2619996985 0 0.0628370563 2.0574776331 -1.1458068778 0 -4.0302159162 -1.969530148 2.042573805 0 -3.1075175546 -3.460873844 1.9753023741 0 0.9777913511 -2.0689460585 -1.0894067246 0 -5.6690537034 -2.8954739495 0.3672813208 0 -4.7473857367 -4.4008967532 0.3036243166 0 -5.5625052115 -3.9267998966 1.7990480763 0 4.2543134965 1.1337307555 0.7504480101 0 3.3927421882 -2.6476173708 -1.0894612574 0 -1.8497881133 3.1671784836 0.3485585942 0 -5.0420210462 1.4774802301 -1.7305090316 Gaussian 16 16-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=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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_RS/gas/CONF85/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RS CONF85 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 2134.1635111658 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 -0.0471548869 0.000000 5.382426 0.000000 4.591959 6.696146 0.000000 3.034814 6.727070 2.279593 0.000000 4.332632 8.215509 2.923295 2.812158 0.000000 5.644736 9.106759 3.164369 3.747870 1.359563 0.000000 5.710135 10.206913 4.609347 4.023872 2.194508 2.265885 0.000000 3.203263 6.089673 1.411558 1.423951 2.478808 3.306938 4.327968 0.000000 5.153327 7.395821 1.439312 2.319831 3.671629 3.822473 4.798024 2.322042 0.000000 4.445182 7.755793 2.296141 1.432842 3.229717 3.713428 3.946087 2.315125 1.525172 0.000000 6.582090 8.692863 2.407532 3.667067 4.252266 3.900091 5.001427 3.594327 1.517739 2.578203 0.000000 3.433047 6.802583 2.381616 2.453327 1.448248 2.458030 3.599186 1.548519 3.495622 3.322360 4.422791 0.000000 2.775305 4.558242 2.433421 2.415097 3.813043 4.702298 5.753321 1.532548 3.308546 3.485346 4.683502 2.533296 0.000000 7.498373 9.678185 3.788417 4.501361 5.429800 5.097066 5.729113 4.804085 2.541074 3.154263 1.533125 5.736414 5.839388 0.000000 1.761722 4.011475 3.754771 3.000763 4.508565 5.619623 6.311901 2.590035 4.484069 4.308061 5.934549 3.245439 1.401545 6.976670 0.000000 4.044732 4.013599 2.733408 3.544747 4.785094 5.412661 6.804913 2.522923 3.619913 4.290936 4.809515 3.502029 1.397685 5.995673 2.390804 0.000000 8.927548 10.990990 4.952735 5.912673 6.384915 5.763564 6.454324 6.094856 3.902687 4.569562 2.545400 6.844783 7.180755 1.531022 8.386158 7.233227 0.000000 2.683867 2.717245 4.862853 4.321363 5.843408 6.915005 7.693045 3.868118 5.579285 5.555115 7.019515 4.511305 2.439816 8.033606 1.392758 2.774483 9.442584 0.000000 4.542072 2.727259 4.116982 4.720938 6.061179 6.744923 8.106208 3.824033 4.904445 5.542548 6.086835 4.701333 2.440737 7.188340 2.782424 1.390467 8.422973 2.418951 0.000000 4.414180 8.976036 3.912709 3.049994 1.352894 2.214875 1.320353 3.304158 4.303949 3.396836 4.886406 2.518153 4.613934 5.785140 5.051256 5.765135 6.754656 6.422551 7.003756 0.000000 3.987947 1.754903 4.991771 5.017672 6.494980 7.387664 8.479916 4.334832 5.738127 6.063494 7.069308 5.099495 2.803372 8.111712 2.398133 2.392080 9.444348 1.389546 1.389369 7.269361 0.000000 6.277905 10.213116 4.168765 4.304390 2.091004 1.322186 1.363877 4.252634 4.481321 4.060234 4.389350 3.486528 5.725492 5.281217 6.532233 6.555302 5.814922 7.884747 7.902986 2.096161 8.475918 0.000000 5.293612 6.873847 2.075722 2.760976 4.620802 4.876400 5.824184 2.802045 1.099046 2.163376 2.169598 4.209499 3.306962 2.817594 4.416022 3.367237 4.225002 5.315127 4.473185 5.239538 5.323851 5.572148 0.000000 4.967437 8.677261 2.776864 2.087068 2.820622 3.107510 3.024772 2.854968 2.176052 1.096046 2.684424 3.391405 4.246282 3.206941 5.055320 5.111259 4.407400 6.378467 6.423636 2.767491 6.952899 3.164496 3.058250 0.000000 4.753821 8.014701 3.236662 2.049454 4.221023 4.743397 4.661178 3.186894 2.205175 1.089704 3.147735 4.297996 4.089834 3.239903 4.722366 4.868767 4.709249 5.868562 5.989603 4.171788 6.407293 4.939769 2.417076 1.788230 0.000000 7.110328 8.569394 2.633680 4.381279 4.830333 4.372347 5.817696 4.003457 2.134483 3.491604 1.094993 4.814471 4.881034 2.165923 6.224993 4.699894 2.768915 7.182722 5.894086 5.662157 7.026741 5.040827 2.487308 3.702357 4.079574 0.000000 6.684647 9.234072 2.598069 3.804048 3.657553 3.050945 4.194231 3.679139 2.128069 2.791686 1.094833 4.126866 4.981441 2.176310 6.210781 5.261847 2.809603 7.396818 6.610337 4.271443 7.553021 3.427751 3.054540 2.484913 3.542332 1.757715 0.000000 4.211484 6.771782 2.544165 3.364742 2.069020 2.579059 4.238011 2.160759 3.885764 4.084068 4.621248 1.088957 2.845038 6.067830 3.702825 3.427702 7.043003 4.785804 4.573365 3.337890 5.135731 3.813788 4.567914 4.157162 5.109971 4.780899 4.295220 0.000000 2.725044 6.554183 3.323209 2.816686 2.069022 3.278002 3.959660 2.176437 4.363770 3.965826 5.421190 1.088425 2.690863 6.665361 2.904887 3.829722 7.837976 4.120715 4.825110 2.719151 4.928752 4.132317 4.968693 4.073564 4.810755 5.850033 5.157332 1.778509 0.000000 7.255782 9.980335 4.095714 4.255486 5.263915 5.050172 5.235513 4.853094 2.789656 2.824939 2.164089 5.728522 5.987346 1.096455 6.986822 6.375660 2.157306 8.120725 7.595496 5.362221 8.375144 5.014531 3.175514 2.703961 2.714514 3.069972 2.516177 6.231344 6.567773 0.000000 7.596153 9.318822 4.089061 4.730286 6.113941 5.933665 6.592723 5.063212 2.757833 3.473909 2.162747 6.211042 5.857725 1.096831 6.947367 5.879059 2.161672 7.872673 6.937678 6.498578 7.854112 6.224427 2.585153 3.822304 3.332248 2.527956 3.076071 6.551110 7.088348 1.754994 0.000000 4.904597 4.871482 2.301718 3.781843 4.753342 5.113955 6.733085 2.672164 3.195362 4.204173 4.131089 3.635521 2.131793 5.378458 3.367378 1.081893 6.486558 3.856346 2.144568 5.846218 3.375442 6.288297 2.982891 4.954272 4.862095 3.837516 4.610684 3.392892 4.227020 5.907565 5.293359 0.000000 9.071462 11.484036 5.104073 6.059702 6.066473 5.280131 5.902257 6.207861 4.227062 4.746934 2.804404 6.721983 7.441357 2.177025 8.649636 7.599220 1.094130 9.791467 8.865709 6.383649 9.872928 5.175318 4.784301 4.340970 5.028845 3.115254 2.624952 6.895781 7.725007 2.519874 3.076829 6.854607 0.000000 9.354494 10.917627 5.105738 6.410179 6.828123 6.141658 7.145508 6.381543 4.211755 5.167024 2.808320 7.147483 7.344128 2.177714 8.624834 7.192415 1.094325 9.592761 8.312793 7.375480 9.439512 6.366313 4.417500 5.121953 5.393455 2.584726 3.173644 7.195483 8.182279 3.074056 2.523355 6.336891 1.766302 0.000000 9.632512 11.730766 5.888484 6.617266 7.274486 6.705778 7.158765 6.956242 4.715313 5.218858 3.499515 7.769977 8.012989 2.181829 9.156657 8.090557 1.093082 10.195501 9.238568 7.513846 10.218049 6.635592 4.917827 5.063161 5.155242 3.778239 3.810350 8.041344 8.725149 2.497623 2.505018 7.387169 1.767751 1.767903 0.000000 2.789026 2.859493 5.839313 5.019205 6.530914 7.691279 8.264708 4.738876 6.503577 6.312212 7.975018 5.257380 3.415794 8.934038 2.150671 3.855536 10.375579 1.081061 3.399582 6.963162 2.152383 8.588354 6.244485 7.105177 6.538932 8.199745 8.329265 5.602842 4.692288 8.940539 8.763973 4.937388 10.717020 10.576500 11.094073 0.000000 5.623729 2.871307 4.717406 5.625858 6.877842 7.422417 8.942246 4.678804 5.458523 6.297318 6.478740 5.548200 3.419839 7.554012 3.864379 2.155883 8.684327 3.398410 1.081960 7.898990 2.149785 8.622295 4.941376 7.181818 6.735614 6.114871 7.063815 5.281444 5.764491 8.085156 7.232395 2.483314 9.181486 8.442533 9.496118 4.292571 0.000000 3.742657 8.703543 4.378758 2.970230 2.136972 3.239988 2.149900 3.473983 4.716601 3.596850 5.528795 2.837341 4.565557 6.340817 4.709189 5.856276 7.442163 6.046483 6.986899 1.078580 7.051655 3.154763 5.516065 3.159525 4.187659 6.345370 5.063733 3.806060 2.668839 5.831786 6.939687 6.122087 7.165396 8.103941 8.137120 6.446432 7.960143 0.000000 7.350669 11.153313 4.894145 5.248025 3.131612 2.100470 2.154310 5.184528 5.093271 4.807643 4.688000 4.475767 6.668690 5.442099 7.550591 7.395383 5.690981 8.892971 8.758731 3.137247 9.417396 1.079324 6.190763 3.851768 5.635141 5.273404 3.627668 4.670008 5.170865 5.209778 6.470138 7.016145 4.890462 6.227345 6.475718 9.627832 9.411302 4.167488 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3775514 0.1407720 0.1149047 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= 2.28D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.12D-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= 611 611 611 611 611 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24426389580 -1817.24426390 1 1.811392508258e+03 -8.544135856902e+03 2.781382728469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 4.9772 249.11 0.0035 0.000 87 90 -0.40863 88 91 0.16659 89 91 0.53961 -1817.06135585 2 Singlet-A 5.3762 230.62 0.0947 0.000 85 90 -0.11680 86 90 0.11771 87 91 0.13434 88 90 -0.33233 89 90 0.56513 3 Singlet-A 5.5177 224.70 0.0044 0.000 85 91 0.17397 86 91 -0.15561 87 91 0.14097 88 91 0.58669 89 91 -0.23640 4 Singlet-A 5.5381 223.87 0.0517 0.000 85 90 0.19719 86 90 -0.20023 87 90 0.11980 87 91 0.26875 88 90 0.47520 89 90 0.31309 5 Singlet-A 5.7705 214.86 0.0057 0.000 85 90 -0.35814 86 90 0.45615 87 90 -0.10794 87 91 0.14773 88 90 0.32090 6 Singlet-A 5.7929 214.03 0.0025 0.000 88 92 0.19436 89 92 0.60235 89 93 -0.25962 7 Singlet-A 5.8372 212.40 0.0099 0.000 83 91 -0.10186 85 91 -0.37143 86 91 0.48422 87 91 -0.16067 88 91 0.19972 89 91 -0.17085 8 Singlet-A 5.9074 209.88 0.0008 0.000 85 90 0.44390 85 91 0.12381 85 92 -0.12471 85 93 -0.16217 86 90 0.34574 86 92 -0.16190 86 93 -0.20235 86 94 -0.10128 9 Singlet-A 6.0462 205.06 0.0027 0.000 84 90 0.40040 85 90 0.14696 85 91 -0.36294 86 90 0.16775 86 91 -0.31055 86 93 0.11564 10 Singlet-A 6.0607 204.57 0.0071 0.000 84 90 0.44480 84 91 0.26901 85 91 0.33636 86 91 0.23819 87 91 -0.10404 PT39434.400S Thu Sep 16 06:42:29 2021 GINC-DEPAZ21 PAULAPLA 16-Sep-2021 0 Electronic spectrum propiconazole_RS CONF85 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2442639 RMSD=2.642e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.7357632143 2.3075505401 0.9906969337 0 5.6742580488 -1.1793341521 -0.1496556317 0 -1.0078239166 -1.0331427597 -0.558040755 0 -0.7163285499 0.5218321555 1.083187314 0 -1.967772289 1.6610047036 -1.1627887328 0 -2.9840607059 1.0741383723 -1.849197447 0 -3.7862749903 2.6422158112 -0.4237779798 0 -0.274510366 0.121677373 -0.2099911695 0 -1.6732696935 -1.538647864 0.6138238834 0 -1.8638040109 -0.263607967 1.4287601025 0 -2.9457419924 -2.2496104443 0.1908848338 0 -0.5984313643 1.2020717179 -1.2709978025 0 1.2310669633 -0.1618991091 -0.1709485808 0 -3.7446296063 -2.7953091102 1.3801969379 0 2.1821454419 0.7341111765 0.3359486909 0 1.7013343856 -1.3733089455 -0.685591453 0 -5.0030307165 -3.5479749523 0.9397988312 0 3.5409152215 0.428515357 0.3474263695 0 3.052341234 -1.7022040046 -0.6882648412 0 -2.4715419754 2.587331814 -0.3151699871 0 3.9626044067 -0.7924238325 -0.1647497331 0 -4.0476318172 1.7001853416 -1.374793836 0 -0.9958111255 -2.2243356486 1.141823466 0 -2.7855066136 0.2555607112 1.1419767622 0 -1.8492959269 -0.4214354826 2.5068767263 0 -2.6775778189 -3.0685337558 -0.4847351068 0 -3.5494194751 -1.5451894619 -0.390514209 0 -0.4560375659 0.7737418993 -2.2619996985 0 0.0628370563 2.0574776331 -1.1458068778 0 -4.0302159162 -1.969530148 2.042573805 0 -3.1075175546 -3.460873844 1.9753023741 0 0.9777913511 -2.0689460585 -1.0894067246 0 -5.6690537034 -2.8954739495 0.3672813208 0 -4.7473857367 -4.4008967532 0.3036243166 0 -5.5625052115 -3.9267998966 1.7990480763 0 4.2543134965 1.1337307555 0.7504480101 0 3.3927421882 -2.6476173708 -1.0894612574 0 -1.8497881133 3.1671784836 0.3485585942 0 -5.0420210462 1.4774802301 -1.7305090316 Gaussian 16 16-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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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_RS/gas/CONF85/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF85 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 2134.1635111658 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 -0.0471548869 0.000000 5.382426 0.000000 4.591959 6.696146 0.000000 3.034814 6.727070 2.279593 0.000000 4.332632 8.215509 2.923295 2.812158 0.000000 5.644736 9.106759 3.164369 3.747870 1.359563 0.000000 5.710135 10.206913 4.609347 4.023872 2.194508 2.265885 0.000000 3.203263 6.089673 1.411558 1.423951 2.478808 3.306938 4.327968 0.000000 5.153327 7.395821 1.439312 2.319831 3.671629 3.822473 4.798024 2.322042 0.000000 4.445182 7.755793 2.296141 1.432842 3.229717 3.713428 3.946087 2.315125 1.525172 0.000000 6.582090 8.692863 2.407532 3.667067 4.252266 3.900091 5.001427 3.594327 1.517739 2.578203 0.000000 3.433047 6.802583 2.381616 2.453327 1.448248 2.458030 3.599186 1.548519 3.495622 3.322360 4.422791 0.000000 2.775305 4.558242 2.433421 2.415097 3.813043 4.702298 5.753321 1.532548 3.308546 3.485346 4.683502 2.533296 0.000000 7.498373 9.678185 3.788417 4.501361 5.429800 5.097066 5.729113 4.804085 2.541074 3.154263 1.533125 5.736414 5.839388 0.000000 1.761722 4.011475 3.754771 3.000763 4.508565 5.619623 6.311901 2.590035 4.484069 4.308061 5.934549 3.245439 1.401545 6.976670 0.000000 4.044732 4.013599 2.733408 3.544747 4.785094 5.412661 6.804913 2.522923 3.619913 4.290936 4.809515 3.502029 1.397685 5.995673 2.390804 0.000000 8.927548 10.990990 4.952735 5.912673 6.384915 5.763564 6.454324 6.094856 3.902687 4.569562 2.545400 6.844783 7.180755 1.531022 8.386158 7.233227 0.000000 2.683867 2.717245 4.862853 4.321363 5.843408 6.915005 7.693045 3.868118 5.579285 5.555115 7.019515 4.511305 2.439816 8.033606 1.392758 2.774483 9.442584 0.000000 4.542072 2.727259 4.116982 4.720938 6.061179 6.744923 8.106208 3.824033 4.904445 5.542548 6.086835 4.701333 2.440737 7.188340 2.782424 1.390467 8.422973 2.418951 0.000000 4.414180 8.976036 3.912709 3.049994 1.352894 2.214875 1.320353 3.304158 4.303949 3.396836 4.886406 2.518153 4.613934 5.785140 5.051256 5.765135 6.754656 6.422551 7.003756 0.000000 3.987947 1.754903 4.991771 5.017672 6.494980 7.387664 8.479916 4.334832 5.738127 6.063494 7.069308 5.099495 2.803372 8.111712 2.398133 2.392080 9.444348 1.389546 1.389369 7.269361 0.000000 6.277905 10.213116 4.168765 4.304390 2.091004 1.322186 1.363877 4.252634 4.481321 4.060234 4.389350 3.486528 5.725492 5.281217 6.532233 6.555302 5.814922 7.884747 7.902986 2.096161 8.475918 0.000000 5.293612 6.873847 2.075722 2.760976 4.620802 4.876400 5.824184 2.802045 1.099046 2.163376 2.169598 4.209499 3.306962 2.817594 4.416022 3.367237 4.225002 5.315127 4.473185 5.239538 5.323851 5.572148 0.000000 4.967437 8.677261 2.776864 2.087068 2.820622 3.107510 3.024772 2.854968 2.176052 1.096046 2.684424 3.391405 4.246282 3.206941 5.055320 5.111259 4.407400 6.378467 6.423636 2.767491 6.952899 3.164496 3.058250 0.000000 4.753821 8.014701 3.236662 2.049454 4.221023 4.743397 4.661178 3.186894 2.205175 1.089704 3.147735 4.297996 4.089834 3.239903 4.722366 4.868767 4.709249 5.868562 5.989603 4.171788 6.407293 4.939769 2.417076 1.788230 0.000000 7.110328 8.569394 2.633680 4.381279 4.830333 4.372347 5.817696 4.003457 2.134483 3.491604 1.094993 4.814471 4.881034 2.165923 6.224993 4.699894 2.768915 7.182722 5.894086 5.662157 7.026741 5.040827 2.487308 3.702357 4.079574 0.000000 6.684647 9.234072 2.598069 3.804048 3.657553 3.050945 4.194231 3.679139 2.128069 2.791686 1.094833 4.126866 4.981441 2.176310 6.210781 5.261847 2.809603 7.396818 6.610337 4.271443 7.553021 3.427751 3.054540 2.484913 3.542332 1.757715 0.000000 4.211484 6.771782 2.544165 3.364742 2.069020 2.579059 4.238011 2.160759 3.885764 4.084068 4.621248 1.088957 2.845038 6.067830 3.702825 3.427702 7.043003 4.785804 4.573365 3.337890 5.135731 3.813788 4.567914 4.157162 5.109971 4.780899 4.295220 0.000000 2.725044 6.554183 3.323209 2.816686 2.069022 3.278002 3.959660 2.176437 4.363770 3.965826 5.421190 1.088425 2.690863 6.665361 2.904887 3.829722 7.837976 4.120715 4.825110 2.719151 4.928752 4.132317 4.968693 4.073564 4.810755 5.850033 5.157332 1.778509 0.000000 7.255782 9.980335 4.095714 4.255486 5.263915 5.050172 5.235513 4.853094 2.789656 2.824939 2.164089 5.728522 5.987346 1.096455 6.986822 6.375660 2.157306 8.120725 7.595496 5.362221 8.375144 5.014531 3.175514 2.703961 2.714514 3.069972 2.516177 6.231344 6.567773 0.000000 7.596153 9.318822 4.089061 4.730286 6.113941 5.933665 6.592723 5.063212 2.757833 3.473909 2.162747 6.211042 5.857725 1.096831 6.947367 5.879059 2.161672 7.872673 6.937678 6.498578 7.854112 6.224427 2.585153 3.822304 3.332248 2.527956 3.076071 6.551110 7.088348 1.754994 0.000000 4.904597 4.871482 2.301718 3.781843 4.753342 5.113955 6.733085 2.672164 3.195362 4.204173 4.131089 3.635521 2.131793 5.378458 3.367378 1.081893 6.486558 3.856346 2.144568 5.846218 3.375442 6.288297 2.982891 4.954272 4.862095 3.837516 4.610684 3.392892 4.227020 5.907565 5.293359 0.000000 9.071462 11.484036 5.104073 6.059702 6.066473 5.280131 5.902257 6.207861 4.227062 4.746934 2.804404 6.721983 7.441357 2.177025 8.649636 7.599220 1.094130 9.791467 8.865709 6.383649 9.872928 5.175318 4.784301 4.340970 5.028845 3.115254 2.624952 6.895781 7.725007 2.519874 3.076829 6.854607 0.000000 9.354494 10.917627 5.105738 6.410179 6.828123 6.141658 7.145508 6.381543 4.211755 5.167024 2.808320 7.147483 7.344128 2.177714 8.624834 7.192415 1.094325 9.592761 8.312793 7.375480 9.439512 6.366313 4.417500 5.121953 5.393455 2.584726 3.173644 7.195483 8.182279 3.074056 2.523355 6.336891 1.766302 0.000000 9.632512 11.730766 5.888484 6.617266 7.274486 6.705778 7.158765 6.956242 4.715313 5.218858 3.499515 7.769977 8.012989 2.181829 9.156657 8.090557 1.093082 10.195501 9.238568 7.513846 10.218049 6.635592 4.917827 5.063161 5.155242 3.778239 3.810350 8.041344 8.725149 2.497623 2.505018 7.387169 1.767751 1.767903 0.000000 2.789026 2.859493 5.839313 5.019205 6.530914 7.691279 8.264708 4.738876 6.503577 6.312212 7.975018 5.257380 3.415794 8.934038 2.150671 3.855536 10.375579 1.081061 3.399582 6.963162 2.152383 8.588354 6.244485 7.105177 6.538932 8.199745 8.329265 5.602842 4.692288 8.940539 8.763973 4.937388 10.717020 10.576500 11.094073 0.000000 5.623729 2.871307 4.717406 5.625858 6.877842 7.422417 8.942246 4.678804 5.458523 6.297318 6.478740 5.548200 3.419839 7.554012 3.864379 2.155883 8.684327 3.398410 1.081960 7.898990 2.149785 8.622295 4.941376 7.181818 6.735614 6.114871 7.063815 5.281444 5.764491 8.085156 7.232395 2.483314 9.181486 8.442533 9.496118 4.292571 0.000000 3.742657 8.703543 4.378758 2.970230 2.136972 3.239988 2.149900 3.473983 4.716601 3.596850 5.528795 2.837341 4.565557 6.340817 4.709189 5.856276 7.442163 6.046483 6.986899 1.078580 7.051655 3.154763 5.516065 3.159525 4.187659 6.345370 5.063733 3.806060 2.668839 5.831786 6.939687 6.122087 7.165396 8.103941 8.137120 6.446432 7.960143 0.000000 7.350669 11.153313 4.894145 5.248025 3.131612 2.100470 2.154310 5.184528 5.093271 4.807643 4.688000 4.475767 6.668690 5.442099 7.550591 7.395383 5.690981 8.892971 8.758731 3.137247 9.417396 1.079324 6.190763 3.851768 5.635141 5.273404 3.627668 4.670008 5.170865 5.209778 6.470138 7.016145 4.890462 6.227345 6.475718 9.627832 9.411302 4.167488 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3775514 0.1407720 0.1149047 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.85D-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= 1125 1125 1125 1125 1125 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.24870284796 -1817.31623843398 -0.067535586023 -1817.31600045969 0.000237974288 -1817.31676797386 -0.000767514172 -1817.31679627952 -0.000028305657 -1817.31680396188 -0.000007682359 -1817.31680501978 -0.000001057901 -1817.31680508493 -0.000000065149 -1817.31680509669 -0.000000011763 -1817.31680509805 -0.000000001356 -1817.31680509797 0.000000000084 -1817.31680509814 -0.000000000174 -1817.31680509796 0.000000000181 -1817.31680510 13 1.811067165028e+03 -8.544287741644e+03 2.781787415240e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT40095.800S Thu Sep 16 07:11:23 2021 GINC-DEPAZ21 PAULAPLA 16-Sep-2021 0 Single Point propiconazole_RS CONF85 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3168051 RMSD=3.024e-09 Dipole=0.2563373,-1.0007139,0.2869492 Quadrupole=-4.781154,3.3767374,1.4044166,8.3843691,-3.6702603,-1.3209746 PG=C01 [X(C15H17Cl2N3O2)] 0 1.7357632143 2.3075505401 0.9906969337 0 5.6742580488 -1.1793341521 -0.1496556317 0 -1.0078239166 -1.0331427597 -0.558040755 0 -0.7163285499 0.5218321555 1.083187314 0 -1.967772289 1.6610047036 -1.1627887328 0 -2.9840607059 1.0741383723 -1.849197447 0 -3.7862749903 2.6422158112 -0.4237779798 0 -0.274510366 0.121677373 -0.2099911695 0 -1.6732696935 -1.538647864 0.6138238834 0 -1.8638040109 -0.263607967 1.4287601025 0 -2.9457419924 -2.2496104443 0.1908848338 0 -0.5984313643 1.2020717179 -1.2709978025 0 1.2310669633 -0.1618991091 -0.1709485808 0 -3.7446296063 -2.7953091102 1.3801969379 0 2.1821454419 0.7341111765 0.3359486909 0 1.7013343856 -1.3733089455 -0.685591453 0 -5.0030307165 -3.5479749523 0.9397988312 0 3.5409152215 0.428515357 0.3474263695 0 3.052341234 -1.7022040046 -0.6882648412 0 -2.4715419754 2.587331814 -0.3151699871 0 3.9626044067 -0.7924238325 -0.1647497331 0 -4.0476318172 1.7001853416 -1.374793836 0 -0.9958111255 -2.2243356486 1.141823466 0 -2.7855066136 0.2555607112 1.1419767622 0 -1.8492959269 -0.4214354826 2.5068767263 0 -2.6775778189 -3.0685337558 -0.4847351068 0 -3.5494194751 -1.5451894619 -0.390514209 0 -0.4560375659 0.7737418993 -2.2619996985 0 0.0628370563 2.0574776331 -1.1458068778 0 -4.0302159162 -1.969530148 2.042573805 0 -3.1075175546 -3.460873844 1.9753023741 0 0.9777913511 -2.0689460585 -1.0894067246 0 -5.6690537034 -2.8954739495 0.3672813208 0 -4.7473857367 -4.4008967532 0.3036243166 0 -5.5625052115 -3.9267998966 1.7990480763 0 4.2543134965 1.1337307555 0.7504480101 0 3.3927421882 -2.6476173708 -1.0894612574 0 -1.8497881133 3.1671784836 0.3485585942 0 -5.0420210462 1.4774802301 -1.7305090316