Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization pefurazoate CONF2390 octanol EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048804/Gau-15691.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048804/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF2390/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 pefurazoate CONF2390 octanol 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3223 1.4339 1.3521 1.3497 1.2029 1.214 1.46 1.4596 1.3421 1.4158 1.379 1.3643 1.2973 1.3707 1.5282 1.5249 1.0957 1.5214 1.0919 1.091 1.485 1.0889 1.0919 1.089 1.0922 1.0902 1.3544 1.5126 1.0932 1.0928 1.5293 1.0931 1.0937 1.4283 1.0786 1.4949 1.0955 1.0935 1.3576 1.0757 1.0788 1.3515 1.0778 1.0783 1.0786 1.3275 1.0873 1.0829 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.6943 107.7152 116.0398 116.7342 126.5058 129.8037 122.9712 106.7797 105.7888 113.2386 110.9675 105.6609 113.4365 107.5806 105.2602 112.8897 107.4611 110.5704 108.6261 110.5417 106.4788 111.9303 110.2184 108.5499 111.6485 108.1531 106.1006 124.2774 111.1 124.5042 123.3804 118.9719 117.6413 112.4874 111.1282 110.3757 107.8861 107.4475 107.2985 117.9917 109.7204 132.2431 108.0167 109.4687 109.8283 110.7353 110.7913 107.9948 110.5468 109.9258 109.6977 109.7047 109.6646 107.2398 106.3864 126.1849 127.4284 112.2953 108.7298 110.1222 108.9855 109.849 106.6867 105.1744 123.259 131.515 111.6131 122.0856 126.2865 105.9531 127.5554 126.491 110.2243 116.6317 133.1438 110.6236 121.9038 127.47 124.9804 116.0613 118.958 121.5198 121.9403 116.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 6.5084 -177.2994 177.7013 57.0469 -61.3635 177.9321 0.0695 0.0947 179.9287 111.1419 -119.9484 -6.3596 -77.9382 50.9715 164.5603 -64.8977 170.2068 54.4014 125.2013 0.3058 -115.4996 -5.968 174.9651 163.8715 -15.1955 131.5753 -49.3152 -39.7137 139.3958 -173.224 4.4346 -0.8502 176.8084 174.4811 -6.8356 1.4613 -179.8555 -1.4143 179.9697 0.847 -178.6136 -155.2733 -35.5214 80.3059 77.0944 -163.1537 -47.3264 -38.8996 80.8523 -163.3204 43.378 -140.4401 172.1818 -11.6364 -70.463 105.7188 -63.459 57.6268 176.5466 177.4622 -61.4519 57.4678 60.9775 -177.9367 -59.0169 -66.6406 110.6411 57.4589 -125.2594 173.8269 -8.8914 -0.195 179.615 -177.6453 2.1647 -176.9423 61.8005 -55.8848 -57.0826 -178.3397 63.9749 62.7243 -58.5328 -176.2182 179.8577 59.1736 -57.3862 -58.7542 -179.4383 64.0019 58.7806 -61.9035 -178.4633 0.2454 179.9827 -179.5615 0.1759 120.1991 -59.6015 -119.2644 60.935 -2.711 177.4884 0.0259 179.4489 -177.3591 2.0639 -0.2102 179.9932 -179.9512 0.2522 -179.9391 0.101 -0.1438 179.8963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2260.8344750875 48 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= 688 RedAO= T EigKep= 1.55D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 27 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00236 0.00365 0.00372 0.00439 0.00568 0.00588 0.00823 0.00948 0.01144 0.01356 0.01446 0.01759 0.01763 0.01923 0.02072 0.02257 0.02355 0.02385 0.02425 0.02483 0.02553 0.02629 0.02686 0.02916 0.03054 0.03059 0.03517 0.03771 0.03888 0.04168 0.04211 0.04428 0.04676 0.04874 0.04989 0.05242 0.05433 0.05500 0.05528 0.05658 0.05705 0.05885 0.06450 0.06676 0.06960 0.08148 0.08380 0.09337 0.10088 0.11293 0.12064 0.12294 0.12803 0.13493 0.14027 0.15595 0.15858 0.15936 0.15981 0.15997 0.15999 0.16001 0.16004 0.16013 0.16022 0.16041 0.16179 0.18359 0.20453 0.21072 0.21601 0.21928 0.21985 0.22128 0.22231 0.22616 0.23525 0.23657 0.24317 0.24464 0.24823 0.24987 0.25836 0.26437 0.27407 0.27906 0.29473 0.29850 0.30117 0.30451 0.31862 0.32867 0.33407 0.34197 0.34269 0.34353 0.34395 0.34417 0.34451 0.34493 0.34560 0.34588 0.34679 0.34713 0.34807 0.34868 0.35129 0.35234 0.35476 0.35546 0.35665 0.35911 0.36139 0.36176 0.36205 0.36209 0.36270 0.36693 0.37725 0.39312 0.42144 0.42681 0.44543 0.46226 0.47097 0.48741 0.50554 0.52862 0.53775 0.54724 0.56160 0.60300 0.61343 0.65252 0.69813 0.98269 1.02985 -1.91618073e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.52412 2.75303 2.59250 2.58672 2.28852 2.31492 2.78848 2.79126 2.55123 2.70402 2.63078 2.59846 2.47495 2.61945 2.90246 2.89552 2.06678 2.89136 2.06649 2.06337 2.81160 2.05586 2.06462 2.06293 2.06952 2.06667 2.56971 2.86433 2.06442 2.06539 2.90627 2.06897 2.06973 2.71420 2.03954 2.83803 2.07502 2.06981 2.57715 2.03397 2.03819 2.56493 2.03932 2.03742 2.03935 2.51795 2.05970 2.05168 2.05475 2.04887 1.87088 2.02713 2.04335 2.19422 2.26127 2.15080 1.86408 1.84533 1.96688 1.93836 1.84072 1.98485 1.88610 1.83522 1.97259 1.86290 1.91016 1.90836 1.93184 1.87423 1.95836 1.90824 1.88668 1.94361 1.89156 1.87245 2.16738 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0.00004 0.00010 0.00013 0.00013 0.00002 -0.00001 -0.00001 -0.00007 -0.00010 -0.00010 -0.00001 -0.00001 0.00008 0.00008 -0.00005 -0.00005 -0.00007 -0.00007 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00007 -0.00001 -0.00001 -0.00003 -0.00002 -0.00004 -0.00005 -0.00005 -0.00001 -0.00003 -0.00002 -0.00017 -0.00018 -0.00014 -0.00015 -0.00018 -0.00019 0.00005 0.00006 0.00006 0.00008 0.00009 0.00009 0.00007 0.00008 0.00008 0.00004 -0.00008 0.00004 -0.00007 0.00006 -0.00005 -0.00008 -0.00001 0.00003 0.00010 0.00008 0.00007 0.00007 0.00008 0.00007 0.00007 0.00008 0.00006 0.00007 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00010 0.00004 0.00003 -0.00004 0.00017 0.00015 0.00017 0.00015 0.00016 0.00014 0.00005 -0.00001 0.00002 -0.00004 -0.00009 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00000 -0.00000 2.52412 2.75302 2.59251 2.58672 2.28852 2.31492 2.78847 2.79126 2.55122 2.70403 2.63078 2.59844 2.47495 2.61944 2.90247 2.89551 2.06678 2.89137 2.06650 2.06337 2.81160 2.05586 2.06462 2.06293 2.06951 2.06667 2.56970 2.86433 2.06442 2.06539 2.90627 2.06897 2.06973 2.71420 2.03954 2.83804 2.07502 2.06981 2.57715 2.03397 2.03820 2.56493 2.03932 2.03742 2.03935 2.51795 2.05970 2.05168 2.05475 2.04889 1.87088 2.02713 2.04334 2.19424 2.26127 2.15081 1.86408 1.84534 1.96689 1.93836 1.84074 1.98488 1.88605 1.83521 1.97259 1.86288 1.91017 1.90836 1.93184 1.87424 1.95834 1.90823 1.88667 1.94364 1.89155 1.87245 2.16738 1.93797 2.17650 2.15823 2.07619 2.04876 1.94937 1.93568 1.92361 1.88947 1.88307 1.88038 2.05057 1.91470 2.31766 1.86871 1.89098 1.89400 1.95216 1.95733 1.89858 1.94435 1.90951 1.90087 1.91539 1.91821 1.87410 1.86157 2.19632 2.22529 1.95667 1.89566 1.91915 1.90187 1.91998 1.86813 1.83788 2.13302 2.31192 1.94650 2.12081 2.21578 1.85436 2.22425 2.20456 1.92325 2.02409 2.33584 1.93070 2.12361 2.22883 2.18605 2.01791 2.07919 2.12222 2.12194 2.03901 0.08802 -3.10693 3.02561 0.91730 -1.14140 3.12282 0.00212 0.00219 -3.13901 2.07741 -1.95554 0.02363 -1.25755 0.99269 2.97186 -1.13288 2.98492 0.95193 2.22106 0.05567 -1.97732 -0.13551 3.00874 2.79198 -0.34695 2.32639 -0.81773 -0.67066 2.46840 -3.02843 0.08735 -0.01303 3.10276 3.04815 -0.10685 0.02282 -3.13218 -0.02235 3.13355 0.01369 -3.11862 -2.73967 -0.64120 1.38190 1.31761 -2.86711 -0.84400 -0.71280 1.38566 -2.87441 0.70421 -2.49107 2.94481 -0.25048 -1.27843 1.80947 -1.07822 1.03112 3.11195 3.13270 -1.04114 1.03968 1.07144 -3.10240 -1.02158 -1.10364 2.01115 1.04191 -2.12648 3.09760 -0.07079 -0.00531 3.13313 -3.12165 0.01679 -3.13619 1.02610 -1.01756 -1.06718 3.09511 1.05145 1.07133 -1.04956 -3.09322 3.09126 0.98872 -1.05020 -1.07446 3.10619 1.06727 0.98276 -1.11978 3.12449 0.00648 -3.14048 -3.13189 0.00434 2.09096 -1.04175 -2.09329 1.05719 -0.05030 3.10018 -0.00005 3.13155 -3.11205 0.01956 -0.00534 3.13576 3.14154 -0.00055 -3.13830 0.00646 -0.00588 3.13887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000625 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.770109e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3357 1.4568 1.3719 1.3688 1.211 1.225 1.4756 1.4771 1.3501 1.4309 1.3921 1.375 1.3097 1.3862 1.5359 1.5322 1.0937 1.53 1.0935 1.0919 1.4878 1.0879 1.0925 1.0917 1.0951 1.0936 1.3598 1.5157 1.0924 1.093 1.5379 1.0949 1.0953 1.4363 1.0793 1.5018 1.0981 1.0953 1.3638 1.0763 1.0786 1.3573 1.0792 1.0782 1.0792 1.3324 1.0899 1.0857 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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110.0073 107.0362 105.3025 122.2131 132.4633 111.5261 121.5133 126.9554 106.2468 127.4403 126.3122 110.194 115.9724 133.8336 110.6209 121.6739 127.7027 125.2518 115.618 119.1284 121.5944 121.5787 116.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 5.0463 -178.0103 173.3536 52.5555 -65.3992 178.9283 0.1199 0.1229 -179.8512 119.0263 -112.0466 1.3515 -72.0577 56.8693 170.2675 -64.91 171.0238 54.5418 127.2617 3.1955 -113.2865 -7.7633 172.3892 159.9641 -19.8834 133.2956 -46.8494 -38.422 141.4329 -173.5143 5.0054 -0.7452 177.7745 174.6467 -6.1233 1.3086 -179.4615 -1.2834 179.5381 0.7882 -178.683 -156.971 -36.7367 79.1783 75.4954 -164.2703 -48.3553 -40.84 79.3943 -164.6906 40.3582 -142.7176 168.733 -14.3427 -73.2383 103.6859 -61.7806 59.0754 178.2978 179.4859 -59.6581 59.5643 61.3847 -177.7594 -58.5369 -63.2362 115.2351 59.6943 -121.8344 177.4757 -4.0531 -0.2995 179.5157 -178.859 0.9562 -179.6951 58.7873 -58.3058 -61.1496 177.3328 60.2397 61.3786 -60.139 -177.2321 177.1171 56.6504 -60.171 -61.5617 177.9715 61.1501 56.3082 -64.1586 179.02 0.3654 -179.9383 -179.4458 0.2504 119.7935 -59.6963 -119.9466 60.5636 -2.891 177.6193 -0.0061 179.425 -178.3083 1.1228 -0.3008 179.6669 179.9985 -0.0338 -179.8099 0.3709 -0.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0521006467 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569087 0.000000 2.233170 6.092651 0.000000 2.944495 4.833487 3.160223 0.000000 2.702420 3.012886 3.517329 2.251227 0.000000 4.122728 3.929956 5.113541 2.267933 2.359873 0.000000 5.876234 5.593411 7.057938 4.053506 4.516707 2.201849 0.000000 2.350633 3.708219 2.418803 2.685271 1.460024 3.685758 5.860688 0.000000 3.704117 3.769318 2.854005 3.206413 2.495553 4.369302 6.546391 1.528205 0.000000 3.477137 2.432674 4.698317 3.602027 1.459646 2.886345 4.732486 2.476559 3.511503 0.000000 1.322261 5.178643 1.202929 2.620610 2.459760 4.213379 6.208715 1.524913 2.552354 3.551893 0.000000 2.998975 3.808606 3.725309 1.214010 1.342120 1.415828 3.541678 2.386620 3.133163 2.502541 2.850269 0.000000 4.441398 4.687763 3.193321 4.591978 3.801117 5.857676 8.047557 2.541369 1.521357 4.577628 3.237208 4.591896 0.000000 4.635753 1.352061 5.429380 4.612299 2.440243 3.917956 5.728746 3.022461 3.534136 1.484977 4.411563 3.561720 4.347060 0.000000 1.433872 6.985955 2.683388 3.736325 4.063137 5.088471 6.542774 3.699174 4.903559 4.838675 2.359378 4.082927 5.507608 6.053781 0.000000 2.384480 7.515570 4.159823 4.583396 4.719513 5.384971 6.467344 4.707579 6.081517 5.160591 3.624499 4.704174 6.772710 6.503472 1.512639 0.000000 5.285219 2.213236 5.946679 5.733171 3.527540 5.251734 7.060431 3.668482 4.048513 2.596912 5.015696 4.773036 4.406270 1.354432 6.675894 7.140183 0.000000 3.744900 9.021034 5.110584 5.701180 6.168705 6.632650 7.464278 6.092033 7.374396 6.678033 4.848008 6.008488 7.992284 8.029536 2.500146 1.529324 8.656532 0.000000 5.291848 3.397597 6.225833 3.475101 3.070406 1.378979 2.243350 4.456184 4.926909 3.136216 5.297649 2.530976 6.387326 3.756756 6.368410 6.613684 5.098137 7.906971 0.000000 4.648998 5.235598 5.795179 2.847818 3.538842 1.364252 1.297347 4.778565 5.546660 4.023163 4.974025 2.442972 7.027776 5.182123 5.297606 5.351848 6.502140 6.388980 2.202041 0.000000 6.512680 2.215744 6.889748 6.538291 4.478111 5.975915 7.706265 4.610422 4.560576 3.700008 6.067861 5.601050 4.802484 2.228435 7.928447 8.482912 1.428265 10.000713 5.568990 7.280926 0.000000 6.600248 1.349725 6.920898 6.026173 4.188307 5.267224 6.882880 4.582238 4.377543 3.576642 6.100633 5.076224 4.939585 2.181837 8.033549 8.619712 2.219816 10.135952 4.665572 6.574796 1.351501 0.000000 6.204139 4.616966 7.281395 4.333837 4.289492 2.173627 1.370678 5.696983 6.225743 4.287742 6.371258 3.564191 7.707287 4.983431 7.111892 7.157181 6.300647 8.320702 1.357576 2.128276 6.757447 5.825560 0.000000 4.895230 9.787381 6.511099 6.772173 7.092656 7.321743 7.829011 7.210756 8.584737 7.378079 6.111826 6.927510 9.260431 8.764791 3.839357 2.511638 9.386073 1.494923 8.504745 6.918888 10.766991 10.922493 8.748391 0.000000 5.919343 10.819509 7.472068 8.021262 8.202496 8.570016 9.083434 8.232812 9.618685 8.392064 7.122794 8.148170 10.167784 9.722238 4.844308 3.574568 10.221499 2.504504 9.720949 8.202679 11.630919 11.897018 9.975096 1.327514 0.000000 2.647257 3.681663 2.981864 3.713711 2.048390 4.403504 6.535388 1.095697 2.132484 2.413791 2.098918 3.248887 2.604548 2.714831 3.998699 4.866365 2.998773 6.293705 5.034776 5.516666 4.085803 4.368964 6.288093 7.332367 8.236418 0.000000 4.445229 2.899012 3.905997 3.576964 2.554262 4.210367 6.332691 2.128143 1.091884 3.303829 3.448909 3.229400 2.137253 2.985168 5.742765 6.790536 3.554296 8.154987 4.461439 5.498977 3.810881 3.426863 5.796188 9.279019 10.338820 2.571382 0.000000 3.928253 4.457774 2.731218 2.800380 2.927441 4.328710 6.401140 2.167345 1.091022 4.186255 2.721044 3.095107 2.160947 4.388966 4.945076 6.210462 5.056826 7.384559 4.992948 5.372478 5.511943 5.151928 6.200434 8.657082 9.751403 3.034350 1.748820 0.000000 4.044542 2.739791 5.474594 3.825336 2.101129 2.453462 3.927563 3.397290 4.402168 1.088860 4.314533 2.635012 5.585978 2.140977 5.280843 5.371383 3.320500 6.842150 2.490143 3.427444 4.286003 3.973434 3.448009 7.378906 8.428524 3.470559 4.114015 4.933755 0.000000 3.124710 3.318953 4.643229 4.117405 2.082532 3.657307 5.386858 2.684035 3.965006 1.091920 3.464817 3.159957 4.802233 2.099479 4.410686 4.581282 2.740516 6.106540 4.076385 4.610691 4.077251 4.278716 5.109262 6.740723 7.652066 2.293693 3.973663 4.714520 1.742801 0.000000 4.225089 5.627131 2.630152 4.763073 4.267545 6.324518 8.494209 2.853236 2.183510 5.148874 3.008613 4.962994 1.088975 5.141413 5.066043 6.422825 5.196970 7.509030 7.034147 7.378245 5.746093 5.961129 8.310950 8.844579 9.693639 2.927768 3.064582 2.538572 6.160620 5.213827 0.000000 4.677525 4.452911 3.827915 5.221544 3.975440 6.196054 8.392033 2.789521 2.169175 4.411367 3.655977 5.004354 1.092201 3.965313 5.820803 6.951997 3.715534 8.238535 6.618084 7.422314 4.116383 4.522752 7.963024 9.420453 10.253306 2.410793 2.495137 3.072823 5.473834 4.507174 1.763333 0.000000 5.453693 5.074601 4.023512 5.218562 4.602712 6.470213 8.617721 3.482237 2.158275 5.389123 4.202788 5.275872 1.090242 4.986568 6.485524 7.791921 5.010499 8.979545 6.882642 7.659442 5.120040 5.146176 8.198035 10.276846 11.203259 3.628596 2.457409 2.495781 6.351522 5.734632 1.756827 1.757747 0.000000 2.072698 7.340009 2.678692 3.400067 4.335174 5.016084 6.346534 4.030066 5.034285 5.331190 2.634717 4.039160 5.744247 6.564050 1.093240 2.157365 7.313775 2.727831 6.366690 5.077891 8.482856 8.440215 7.030395 4.126878 5.226320 4.571706 5.891943 4.835355 5.701494 5.095238 5.281119 6.238006 6.622803 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7.050936 2.261662 3.283090 7.004081 8.774989 9.409495 3.072662 4.551775 5.788443 3.763120 2.741621 5.517866 4.201685 5.790197 7.130632 6.460328 6.048486 6.748418 0.000000 4.054505 9.288646 5.109827 5.680494 6.398906 6.784603 7.626766 6.335518 7.487227 6.971640 5.008996 6.122242 8.174534 8.341545 2.724120 2.156145 9.036650 1.098051 8.104327 6.515391 10.366595 10.447615 8.522145 2.129152 3.208692 6.724280 8.288223 7.301696 7.117958 6.437580 7.636063 8.586967 9.077245 2.550585 3.103323 3.063966 2.514504 8.767661 0.000000 4.096467 9.401563 5.227595 6.507385 6.691612 7.559044 8.650034 6.426995 7.676019 7.047538 5.107701 6.767308 8.120025 8.282829 2.771634 2.171382 8.727925 1.095297 8.795983 7.530128 10.112906 10.422188 9.366543 2.140267 2.646806 6.537410 8.513680 7.706511 7.343937 6.293865 7.511214 8.346848 9.101885 3.154269 2.610122 2.510773 3.075785 8.260800 1.763551 0.000000 5.573221 2.426495 6.396909 3.921515 3.006325 2.166583 3.319951 4.282211 4.544327 2.919576 5.433085 2.885015 5.912822 3.088072 6.851070 7.127244 4.367674 8.570568 1.076331 3.247067 4.634258 3.634017 2.236139 9.132929 10.237151 4.697576 3.849466 4.771933 2.478412 3.977423 6.684923 6.030208 6.333258 7.009186 7.651574 7.167924 6.475573 5.245573 8.728585 9.269024 0.000000 4.507941 6.033949 5.646958 2.760573 3.912342 2.145798 2.139407 4.984198 5.742712 4.548667 4.921945 2.739370 7.198324 5.839359 4.968379 4.880349 7.123211 5.851212 3.248672 1.078566 8.013907 7.401102 3.204686 6.259006 7.533241 5.793673 5.845747 5.407949 4.054111 4.959292 7.400420 7.703698 7.825830 4.694790 6.045555 5.451284 3.910149 7.536339 5.643321 6.809850 4.225702 0.000000 7.309866 3.276633 7.737652 7.664930 5.549248 7.079335 8.757863 5.567647 5.621315 4.743385 6.930070 6.718407 5.657230 3.290162 8.693068 9.196688 2.261001 10.684671 6.604353 8.381203 1.079162 2.177537 7.748444 11.401611 12.108183 4.845142 4.973473 6.635769 5.323982 5.016413 6.508602 4.795152 6.020526 9.336922 8.853839 8.689090 9.169243 2.749371 11.237756 10.872301 5.666515 9.089098 0.000000 7.427098 2.080565 7.725818 6.647949 4.966964 5.754645 7.188942 5.388467 5.096720 4.499688 6.916788 5.713737 5.636404 3.200719 8.883528 9.435432 3.306117 10.969208 4.949713 7.029325 2.243139 1.078155 6.000803 11.699976 12.629069 5.178982 4.091080 5.821955 4.780543 5.299761 6.677741 5.213425 5.760466 9.268913 9.308470 9.189267 9.140277 4.338617 11.312811 11.375391 3.878485 7.899784 2.744598 0.000000 7.327413 5.011137 8.445136 5.424210 5.241425 3.246959 2.158009 6.660091 7.058825 5.082943 7.491085 4.624423 8.517890 5.551626 8.329474 8.229424 6.782340 9.471798 2.196504 3.173962 7.066097 6.071959 1.079178 9.692689 10.798036 7.167868 6.474220 7.056925 4.194023 5.936051 9.197021 8.725095 8.926014 8.364137 9.301682 8.366231 7.314273 7.561979 9.536692 10.368807 2.751103 4.192758 8.043264 6.144014 0.000000 5.121288 9.487503 6.870546 6.623236 6.954344 6.890962 7.194685 7.339836 8.702787 7.081415 6.363811 6.684145 9.591848 8.506069 4.238592 2.845188 9.217900 2.204302 8.008437 6.387511 10.588716 10.678632 8.141789 1.089947 2.092186 7.601401 9.285771 8.669537 6.905465 6.488330 9.263101 9.838854 10.564551 4.447723 4.817326 3.193950 2.626209 8.927015 2.543632 3.091710 8.733189 5.625898 11.474526 11.564104 9.012992 0.000000 6.819537 11.197089 8.549026 8.840191 8.853825 9.075356 9.415651 9.098738 10.532863 8.763243 8.093501 8.816478 11.224583 10.066236 5.851185 4.469135 10.535743 3.505678 10.106829 8.673180 11.957821 12.265749 10.270401 2.114226 1.085705 9.137498 11.153575 10.632467 8.653856 7.972351 10.810561 11.325501 12.256332 6.266032 6.059587 4.372549 4.668293 10.035809 4.117264 3.729517 10.743375 7.990849 12.725633 13.228856 11.082696 2.431956 0.000000 6.119562 10.941602 7.575649 8.537815 8.490096 9.149610 9.897355 8.435923 9.813868 8.516556 7.288322 8.607643 10.288983 9.739840 5.002403 3.901959 10.082531 2.784874 10.265168 8.967703 11.515750 11.932040 10.657402 2.115434 1.087327 8.400230 10.553200 9.945384 8.639241 7.645927 9.746388 10.374249 11.319711 5.490182 4.901376 3.770986 4.517372 9.493587 3.525703 2.458467 10.786994 8.279434 12.222362 12.931106 11.559928 3.073270 1.851094 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2525957 0.1338845 0.1125362 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= 697 696 697 697 697 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2239.0024222259 48 48 48 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 -0.0515658510 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2243.3478512953 48 48 48 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 -0.0517929380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2242.2666918925 48 48 48 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 -0.0517561965 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2245.5901925555 48 48 48 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 -0.0519990135 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2242.9811184948 48 48 48 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 -0.0517890572 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2243.1294206103 48 48 48 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 -0.0517748556 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2243.6850965823 48 48 48 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 -0.0517622156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.0012658494 48 48 48 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 -0.0517499309 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.2345357612 48 48 48 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 -0.0517512906 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8247640903 48 48 48 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 -0.0517550132 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2245.5423990623 48 48 48 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 -0.0517390031 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2245.3957406888 48 48 48 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 -0.0517173239 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2245.6580518839 48 48 48 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 -0.0516230577 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.6824224804 48 48 48 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 -0.0516706563 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2243.3399740201 48 48 48 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 -0.0514662564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.6677560901 48 48 48 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 -0.0516010488 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.5064561416 48 48 48 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 -0.0516674994 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2243.8791602155 48 48 48 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 -0.0515511088 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.5498592367 48 48 48 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 -0.0515936274 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2245.0773065698 48 48 48 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 -0.0516266373 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8936528459 48 48 48 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 -0.0516013100 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8310148103 48 48 48 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 -0.0515994140 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8203925469 48 48 48 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 -0.0515980169 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8031509822 48 48 48 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 -0.0515936412 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8043027866 48 48 48 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 -0.0515951254 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2244.8105301799 48 48 48 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 -0.0515964473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 688 RedAO= T EigKep= 1.37D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 698 695 696 698 698 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.59881699059 -1164.81836945414 -0.219552463549 -1165.19754110683 -0.379171652688 -1165.26653282337 -0.068991716542 -1165.28243103409 -0.015898210717 -1165.28315474089 -0.000723706799 -1165.28322680481 -0.000072063918 -1165.28323461657 -0.000007811764 -1165.28323503273 -0.000000416156 -1165.28323513536 -0.000000102636 -1165.28323513979 -0.000000004429 -1165.28323514041 -0.000000000614 -1165.28323514065 -0.000000000247 -1165.28323514041 0.000000000244 -1165.28323514058 -0.000000000167 -1165.28323514 15 1.161093003598e+03 -7.238140107914e+03 2.650979331821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. -1.26162636e+00 -1.62369086e+00 2.58323860e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003335786 0.005379457 0.009255453 0.012109200 0.007318274 -0.011280517 -0.002650637 -0.010562673 -0.010322320 0.005134893 -0.011285956 -0.014525122 0.000846307 0.000221632 -0.000210290 -0.002005931 -0.001129450 0.000347588 0.014160123 0.007100987 0.000439156 -0.006251715 -0.003504349 0.001494989 -0.001525678 0.003364186 -0.003521948 0.001514122 0.003928571 0.008135381 -0.005879720 0.006011109 0.001077459 -0.003369111 0.005110745 0.006245221 -0.003340861 -0.002248604 -0.000392781 0.006171656 -0.008501414 0.007085048 0.007099886 -0.009091356 0.000015444 -0.000117997 0.001848607 0.000895939 -0.003232147 -0.004919798 0.005769701 0.000921192 -0.002132763 -0.000860748 -0.008425159 0.007504434 0.000629772 0.007163153 -0.014498435 -0.001418698 -0.006918251 -0.001048771 0.003708260 -0.011012724 0.009287577 -0.003920084 -0.001974634 0.012829575 0.001412747 0.000882211 0.001363104 -0.001189138 0.001270658 -0.002476807 0.003697750 0.001178716 -0.000522422 -0.000935920 0.000371386 0.001556397 0.001304268 0.002032533 -0.001063093 0.000050045 -0.000646569 0.000498723 -0.001410774 -0.000429662 -0.001241362 0.000103668 0.001574049 -0.001928142 0.000019845 -0.000665796 0.000657023 0.002017207 -0.001258484 0.000717764 -0.002012531 -0.001404017 0.001717897 -0.001183918 -0.002023442 0.000583113 -0.000426796 -0.001291634 0.000152548 0.000742124 -0.000072114 0.001348321 -0.000688441 0.000319428 -0.000476363 0.000198646 0.000787671 0.000349711 -0.001623403 -0.000861645 -0.001159513 0.000359084 -0.001064951 -0.001656551 0.000520151 -0.001248387 -0.000718472 -0.000272116 -0.000815153 0.000221609 0.000253688 0.000669613 0.000025394 -0.000357184 0.000078006 0.000623838 -0.000030070 0.000654627 0.001752149 -0.000299389 0.001433845 0.000209748 0.001524092 -0.001222640 -0.001516198 -0.000420541 0.014525122 0.004525103 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28693201799 -1165.28693253949 -0.000000521501 -1165.28693252818 0.000000011316 -1165.28693255058 -0.000000022399 -1165.28693255083 -0.000000000248 -1165.28693255097 -0.000000000144 -1165.28693255099 -0.000000000020 -1165.28693255103 -0.000000000039 -1165.28693255 8 1.160425008180e+03 -7.205714585071e+03 2.635241244289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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) PT306775.700S Wed Jan 12 06:36:20 2022 -1.04654099e+00 -1.74399881e+00 2.72069237e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2869326 3.766E-9 2.864E-6 3.2817791,1.9257793,-5.2075584,-18.2323655,-0.0045915,-4.3823376 C01 [X(C18H23N3O4)] -2.2743773 0.1045962 2.520955 -0.000000041 -0.000001384 -0.000001760 -0.000001541 0.000004687 -0.000001093 -0.000001590 0.000002778 0.000001510 -0.000000815 0.000001326 0.000001575 -0.000001856 -0.000002985 -0.000000247 0.000009207 -0.000007769 0.000000695 0.000001602 -0.000001849 -0.000001909 0.000009725 0.000004152 -0.000000076 0.000001225 0.000002875 -0.000002970 -0.000001560 0.000003553 0.000000590 -0.000002785 0.000000551 -0.000000753 0.000001132 -0.000000088 -0.000001401 -0.000001267 0.000001513 -0.000000237 0.000005614 0.000000082 0.000006239 -0.000003194 0.000000505 0.000000506 -0.000004103 -0.000000673 -0.000000639 -0.000001878 -0.000002675 -0.000008603 -0.000003424 -0.000001671 0.000000471 0.000001544 0.000003462 0.000000686 -0.000004219 0.000000545 0.000004109 0.000003895 0.000006145 0.000002927 0.000000690 -0.000001754 -0.000004320 0.000004341 -0.000001602 0.000004478 -0.000002016 -0.000003365 0.000001576 -0.000003889 -0.000004992 0.000001340 -0.000002838 -0.000000434 -0.000002789 0.000001467 0.000003336 0.000001326 0.000000314 0.000002301 -0.000000952 0.000002974 -0.000002317 0.000000923 -0.000000858 -0.000000784 0.000000038 -0.000000119 0.000002788 -0.000002324 0.000000990 0.000004317 -0.000003056 0.000001931 0.000002503 -0.000003006 -0.000000371 -0.000000913 0.000000367 -0.000002723 -0.000000389 -0.000000888 -0.000001535 -0.000001630 0.000000130 -0.000001371 -0.000002001 0.000001104 0.000000396 0.000002057 -0.000000291 -0.000002391 -0.000003217 0.000000606 -0.000003526 -0.000001971 0.000000426 0.000004418 0.000001742 -0.000000018 0.000002833 -0.000001477 0.000002535 0.000001119 0.000002806 -0.000001877 0.000003624 0.000003082 -0.000000781 0.000003863 -0.000000934 0.000002711 -0.000003487 -0.000003049 0.000001876 -0.000004332 -0.000004352 0.000001132 -0.000005176 -0.000002831 0.000000115 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization pefurazoate CONF2390 octanol EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pefurazoate CONF2390 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/pefurazoate/octanol/CONF2390/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3357 1.4568 1.3719 1.3688 1.211 1.225 1.4756 1.4771 1.3501 1.4309 1.3921 1.375 1.3097 1.3862 1.5359 1.5322 1.0937 1.53 1.0935 1.0919 1.4878 1.0879 1.0925 1.0917 1.0951 1.0936 1.3598 1.5157 1.0924 1.093 1.5379 1.0949 1.0953 1.4363 1.0793 1.5018 1.0981 1.0953 1.3638 1.0763 1.0786 1.3573 1.0792 1.0782 1.0792 1.3324 1.0899 1.0857 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.3916 107.1933 116.1457 117.0754 125.7195 129.5612 123.2318 106.804 105.7298 112.694 111.0597 105.4654 113.7238 108.0653 105.1504 113.0208 106.736 109.444 109.3412 110.6863 107.3854 112.2059 109.3338 108.0988 111.3604 108.3784 107.2836 124.1818 111.0376 124.7041 123.6581 118.9568 117.385 111.6909 110.9065 110.2151 108.2583 107.8924 107.7379 117.4886 109.7048 132.7925 107.0695 108.3447 108.5185 111.8514 112.1464 108.7808 111.4027 109.406 108.9123 109.7436 109.9058 107.3784 106.6598 125.8404 127.4995 112.1083 108.6132 109.9589 108.9693 110.0073 107.0362 105.3025 122.2131 132.4633 111.5261 121.5133 126.9554 106.2468 127.4403 126.3122 110.194 115.9724 133.8336 110.6209 121.6739 127.7027 125.2518 115.618 119.1284 121.5944 121.5787 116.8267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 48 5.0463 -178.0103 173.3536 52.5555 -65.3992 178.9283 0.1199 0.1229 -179.8512 119.0263 -112.0466 1.3515 -72.0577 56.8693 170.2675 -64.91 171.0238 54.5418 127.2617 3.1955 -113.2865 -7.7633 172.3892 159.9641 -19.8834 133.2956 -46.8494 -38.422 141.4329 -173.5143 5.0054 -0.7452 177.7745 174.6467 -6.1233 1.3086 -179.4615 -1.2834 179.5381 0.7882 -178.683 -156.971 -36.7367 79.1783 75.4954 -164.2703 -48.3553 -40.84 79.3943 -164.6906 40.3582 -142.7176 168.733 -14.3427 -73.2383 103.6859 -61.7806 59.0754 178.2978 179.4859 -59.6581 59.5643 61.3847 -177.7594 -58.5369 -63.2362 115.2351 59.6943 -121.8344 177.4757 -4.0531 -0.2995 179.5157 -178.859 0.9562 -179.6951 58.7873 -58.3058 -61.1496 177.3328 60.2397 61.3786 -60.139 -177.2321 177.1171 56.6504 -60.171 -61.5617 177.9715 61.1501 56.3082 -64.1586 179.02 0.3654 -179.9383 -179.4458 0.2504 119.7935 -59.6963 -119.9466 60.5636 -2.891 177.6193 -0.0061 179.425 -178.3083 1.1228 -0.3008 179.6669 179.9985 -0.0338 -179.8099 0.3709 -0.3366 179.8443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00173 0.00198 0.00231 0.00250 0.00287 0.00299 0.00368 0.00570 0.00629 0.00850 0.00946 0.01088 0.01239 0.01386 0.01420 0.01477 0.01898 0.01950 0.02039 0.02263 0.02595 0.03102 0.03537 0.03774 0.03831 0.03863 0.03868 0.03975 0.04204 0.04323 0.04338 0.04540 0.04549 0.04589 0.04613 0.04927 0.05038 0.05317 0.05485 0.05509 0.05903 0.06020 0.06236 0.06452 0.06767 0.06895 0.07173 0.07836 0.08762 0.08974 0.09635 0.09935 0.09991 0.10340 0.10563 0.10623 0.10670 0.11061 0.11356 0.11663 0.12116 0.12444 0.13300 0.13316 0.14082 0.14324 0.15203 0.16017 0.16065 0.17019 0.17093 0.17940 0.18918 0.19257 0.20059 0.20353 0.20798 0.21727 0.22142 0.22582 0.23047 0.23500 0.23830 0.23893 0.24252 0.24835 0.25196 0.27795 0.28433 0.29369 0.30021 0.30744 0.31000 0.31327 0.32004 0.32255 0.32626 0.32750 0.32752 0.32891 0.33155 0.33250 0.33330 0.33341 0.33657 0.33696 0.33755 0.34118 0.34334 0.34424 0.34458 0.34856 0.34966 0.35084 0.35458 0.36094 0.36507 0.36915 0.36949 0.37268 0.37370 0.37555 0.37688 0.37873 0.39725 0.42237 0.42568 0.44405 0.45952 0.46414 0.47221 0.54361 0.57573 0.61850 0.69345 0.77980 0.83128 Angle between quadratic step and forces= 73.65 degrees. 1 2 0.00017335 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.52412 2.75303 2.59250 2.58672 2.28852 2.31492 2.78848 2.79126 2.55123 2.70402 2.63078 2.59846 2.47495 2.61945 2.90246 2.89552 2.06678 2.89136 2.06649 2.06337 2.81160 2.05586 2.06462 2.06293 2.06952 2.06667 2.56971 2.86433 2.06442 2.06539 2.90627 2.06897 2.06973 2.71420 2.03954 2.83803 2.07502 2.06981 2.57715 2.03397 2.03819 2.56493 2.03932 2.03742 2.03935 2.51795 2.05970 2.05168 2.05475 2.04887 1.87088 2.02713 2.04335 2.19422 2.26127 2.15080 1.86408 1.84533 1.96688 1.93836 1.84072 1.98485 1.88610 1.83522 1.97259 1.86290 1.91016 1.90836 1.93184 1.87423 1.95836 1.90824 1.88668 1.94361 1.89156 1.87245 2.16738 1.93797 2.17650 2.15824 2.07619 2.04875 1.94937 1.93568 1.92362 1.88946 1.88308 1.88038 2.05056 1.91471 2.31767 1.86871 1.89097 1.89401 1.95218 1.95732 1.89858 1.94434 1.90950 1.90088 1.91539 1.91822 1.87411 1.86156 2.19633 2.22529 1.95666 1.89566 1.91914 1.90187 1.91999 1.86813 1.83788 2.13302 2.31192 1.94650 2.12081 2.21579 1.85436 2.22425 2.20456 1.92325 2.02410 2.33584 1.93070 2.12361 2.22883 2.18606 2.01791 2.07918 2.12222 2.12195 2.03901 0.08807 -3.10687 3.02559 0.91727 -1.14143 3.12289 0.00209 0.00214 -3.13900 2.07740 -1.95558 0.02359 -1.25764 0.99256 2.97173 -1.13289 2.98493 0.95193 2.22114 0.05577 -1.97722 -0.13550 3.00876 2.79190 -0.34703 2.32645 -0.81768 -0.67059 2.46847 -3.02840 0.08736 -0.01301 3.10275 3.04816 -0.10687 0.02284 -3.13219 -0.02240 3.13353 0.01376 -3.11861 -2.73966 -0.64118 1.38192 1.31764 -2.86706 -0.84396 -0.71279 1.38569 -2.87439 0.70438 -2.49089 2.94495 -0.25033 -1.27825 1.80966 -1.07827 1.03106 3.11188 3.13262 -1.04123 1.03959 1.07136 -3.10249 -1.02166 -1.10368 2.01123 1.04186 -2.12641 3.09754 -0.07074 -0.00523 3.13314 -3.12168 0.01669 -3.13627 1.02603 -1.01763 -1.06726 3.09504 1.05138 1.07126 -1.04962 -3.09328 3.09128 0.98874 -1.05018 -1.07445 3.10619 1.06727 0.98276 -1.11978 3.12449 0.00638 -3.14052 -3.13192 0.00437 2.09079 -1.04190 -2.09346 1.05704 -0.05046 3.10004 -0.00011 3.13156 -3.11207 0.01960 -0.00525 3.13578 3.14157 -0.00059 -3.13828 0.00647 -0.00587 3.13887 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 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 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0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00001 0.00005 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -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 -0.00002 -0.00003 0.00003 0.00004 0.00004 -0.00013 0.00002 0.00002 -0.00003 0.00004 0.00008 0.00007 0.00009 0.00013 0.00012 0.00001 -0.00004 -0.00003 -0.00004 -0.00009 -0.00008 0.00002 0.00003 0.00008 0.00008 -0.00009 -0.00009 0.00002 0.00002 0.00008 0.00007 -0.00001 -0.00002 -0.00009 -0.00009 -0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00005 0.00003 0.00004 -0.00018 -0.00019 -0.00015 -0.00016 -0.00021 -0.00021 0.00021 0.00022 0.00023 0.00024 0.00025 0.00025 0.00023 0.00024 0.00024 0.00002 -0.00018 0.00003 -0.00017 0.00005 -0.00015 -0.00005 0.00002 0.00013 0.00020 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00004 0.00005 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00006 0.00001 -0.00001 -0.00006 0.00029 0.00026 0.00029 0.00026 0.00027 0.00024 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00001 0.00000 0.00007 -0.00004 -0.00004 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 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 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00001 0.00005 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -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 -0.00002 -0.00003 0.00003 0.00004 0.00004 -0.00013 0.00002 0.00002 -0.00003 0.00004 0.00008 0.00007 0.00009 0.00013 0.00012 0.00001 -0.00004 -0.00003 -0.00004 -0.00009 -0.00008 0.00002 0.00003 0.00008 0.00008 -0.00009 -0.00009 0.00002 0.00002 0.00008 0.00007 -0.00001 -0.00002 -0.00009 -0.00009 -0.00000 -0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00005 0.00003 0.00004 -0.00018 -0.00019 -0.00015 -0.00016 -0.00021 -0.00021 0.00021 0.00022 0.00023 0.00024 0.00025 0.00025 0.00023 0.00024 0.00024 0.00002 -0.00018 0.00003 -0.00017 0.00005 -0.00015 -0.00005 0.00002 0.00013 0.00020 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00004 0.00005 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00006 0.00001 -0.00001 -0.00006 0.00029 0.00026 0.00029 0.00026 0.00027 0.00024 0.00002 0.00001 0.00003 0.00002 -0.00005 0.00001 0.00000 0.00007 -0.00004 -0.00004 -0.00001 -0.00001 2.52412 2.75302 2.59252 2.58671 2.28852 2.31492 2.78846 2.79127 2.55122 2.70403 2.63080 2.59844 2.47495 2.61945 2.90247 2.89550 2.06679 2.89136 2.06650 2.06337 2.81159 2.05586 2.06462 2.06293 2.06951 2.06667 2.56971 2.86433 2.06442 2.06539 2.90627 2.06897 2.06974 2.71420 2.03954 2.83804 2.07502 2.06981 2.57715 2.03397 2.03820 2.56493 2.03932 2.03742 2.03935 2.51795 2.05970 2.05168 2.05475 2.04889 1.87088 2.02714 2.04333 2.19424 2.26126 2.15081 1.86408 1.84533 1.96689 1.93837 1.84075 1.98487 1.88605 1.83520 1.97258 1.86288 1.91017 1.90836 1.93184 1.87424 1.95833 1.90823 1.88667 1.94366 1.89155 1.87245 2.16738 1.93797 2.17649 2.15823 2.07619 2.04876 1.94937 1.93568 1.92361 1.88948 1.88307 1.88039 2.05057 1.91470 2.31766 1.86871 1.89098 1.89401 1.95216 1.95733 1.89858 1.94435 1.90951 1.90087 1.91539 1.91821 1.87410 1.86157 2.19632 2.22529 1.95667 1.89566 1.91915 1.90186 1.91998 1.86813 1.83787 2.13303 2.31191 1.94651 2.12082 2.21577 1.85435 2.22425 2.20456 1.92325 2.02410 2.33584 1.93070 2.12361 2.22883 2.18606 2.01791 2.07919 2.12222 2.12195 2.03901 0.08805 -3.10690 3.02562 0.91731 -1.14139 3.12276 0.00211 0.00216 -3.13903 2.07744 -1.95551 0.02366 -1.25756 0.99268 2.97185 -1.13289 2.98489 0.95191 2.22109 0.05568 -1.97730 -0.13547 3.00878 2.79198 -0.34695 2.32636 -0.81777 -0.67057 2.46849 -3.02832 0.08743 -0.01302 3.10273 3.04807 -0.10696 0.02284 -3.13220 -0.02238 3.13355 0.01373 -3.11862 -2.73962 -0.64115 1.38195 1.31765 -2.86707 -0.84396 -0.71274 1.38572 -2.87435 0.70420 -2.49108 2.94480 -0.25049 -1.27846 1.80945 -1.07807 1.03128 3.11211 3.13286 -1.04098 1.03985 1.07159 -3.10225 -1.02142 -1.10366 2.01105 1.04189 -2.12658 3.09759 -0.07089 -0.00528 3.13316 -3.12154 0.01689 -3.13621 1.02608 -1.01757 -1.06720 3.09509 1.05143 1.07131 -1.04958 -3.09324 3.09126 0.98872 -1.05019 -1.07446 3.10619 1.06728 0.98275 -1.11979 3.12449 0.00644 -3.14051 -3.13193 0.00431 2.09108 -1.04164 -2.09317 1.05730 -0.05019 3.10028 -0.00008 3.13157 -3.11204 0.01962 -0.00530 3.13579 3.14157 -0.00052 -3.13831 0.00644 -0.00589 3.13887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000866 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.715317e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.3357 1.4568 1.3719 1.3688 1.211 1.225 1.4756 1.4771 1.3501 1.4309 1.3921 1.375 1.3097 1.3862 1.5359 1.5322 1.0937 1.53 1.0935 1.0919 1.4878 1.0879 1.0925 1.0917 1.0951 1.0936 1.3598 1.5157 1.0924 1.093 1.5379 1.0949 1.0953 1.4363 1.0793 1.5018 1.0981 1.0953 1.3638 1.0763 1.0786 1.3573 1.0792 1.0782 1.0792 1.3324 1.0899 1.0857 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.3916 107.1933 116.1457 117.0754 125.7195 129.5612 123.2318 106.804 105.7298 112.694 111.0597 105.4654 113.7238 108.0653 105.1504 113.0208 106.736 109.444 109.3412 110.6863 107.3854 112.2059 109.3338 108.0988 111.3604 108.3784 107.2836 124.1818 111.0376 124.7041 123.6581 118.9568 117.385 111.6909 110.9065 110.2151 108.2583 107.8924 107.7379 117.4886 109.7048 132.7925 107.0695 108.3447 108.5185 111.8514 112.1464 108.7808 111.4027 109.406 108.9123 109.7436 109.9058 107.3784 106.6598 125.8404 127.4995 112.1083 108.6132 109.9589 108.9693 110.0073 107.0362 105.3025 122.2131 132.4633 111.5261 121.5133 126.9554 106.2468 127.4403 126.3122 110.194 115.9724 133.8336 110.6209 121.6739 127.7027 125.2518 115.618 119.1284 121.5944 121.5787 116.8267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 11 11 11 22 22 14 14 10 10 10 12 12 12 8 8 8 12 12 12 8 8 10 10 19 19 20 20 12 12 20 20 12 12 19 19 23 23 20 20 5 5 5 11 11 11 26 26 26 5 5 9 9 26 26 8 8 8 27 27 27 28 28 28 5 5 29 29 30 30 2 2 10 10 1 1 1 34 34 34 35 35 35 15 15 15 36 36 36 37 37 37 14 14 38 38 16 16 39 39 40 40 6 6 41 41 17 17 43 43 18 18 46 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 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 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 11 11 15 15 15 14 14 22 22 8 8 8 8 8 8 10 10 10 10 10 10 12 12 12 12 12 12 12 12 19 19 19 19 20 20 20 20 20 20 23 23 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 25 25 25 3 8 16 34 35 10 17 21 44 9 11 26 9 11 26 14 29 30 14 29 30 4 6 4 6 4 5 4 5 23 41 23 41 7 42 7 42 6 42 19 45 13 27 28 13 27 28 13 27 28 1 3 1 3 1 3 31 32 33 31 32 33 31 32 33 2 17 2 17 2 17 21 38 21 38 18 36 37 18 36 37 18 36 37 24 39 40 24 39 40 24 39 40 22 43 22 43 25 46 25 46 25 46 7 45 7 45 2 44 2 44 47 48 47 5.0463 -178.0103 173.3536 52.5555 -65.3992 178.9283 0.1199 0.1229 -179.8512 119.0263 -112.0466 1.3515 -72.0577 56.8693 170.2675 -64.91 171.0238 54.5418 127.2617 3.1955 -113.2865 -7.7633 172.3892 159.9641 -19.8834 133.2956 -46.8494 -38.422 141.4329 -173.5143 5.0054 -0.7452 177.7745 174.6467 -6.1233 1.3086 -179.4615 -1.2834 179.5381 0.7882 -178.683 -156.971 -36.7367 79.1783 75.4954 -164.2703 -48.3553 -40.84 79.3943 -164.6906 40.3582 -142.7176 168.733 -14.3427 -73.2383 103.6859 -61.7806 59.0754 178.2978 179.4859 -59.6581 59.5643 61.3847 -177.7594 -58.5369 -63.2362 115.2351 59.6943 -121.8344 177.4757 -4.0531 -0.2995 179.5157 -178.859 0.9562 -179.6951 58.7873 -58.3058 -61.1496 177.3328 60.2397 61.3786 -60.139 -177.2321 177.1171 56.6504 -60.171 -61.5617 177.9715 61.1501 56.3082 -64.1586 179.02 0.3654 -179.9383 -179.4458 0.2504 119.7935 -59.6963 -119.9466 60.5636 -2.891 177.6193 -0.0061 179.425 -178.3083 1.1228 -0.3008 179.6669 179.9985 -0.0338 -179.8099 0.3709 -0.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 713 A 688 A 688 1084 713 92 92 2244.8105301799 48 48 48 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 -0.0515964473 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.499177 0.000000 2.251290 6.124789 0.000000 3.073980 4.876902 3.301621 0.000000 2.701068 3.005160 3.555626 2.270788 0.000000 4.213529 3.927655 5.229396 2.290290 2.376396 0.000000 6.020367 5.584248 7.215518 4.093291 4.554699 2.219822 0.000000 2.366701 3.698690 2.434604 2.721128 1.475601 3.719082 5.919533 0.000000 3.726254 3.861998 2.884360 3.151724 2.507035 4.340192 6.524206 1.535915 0.000000 3.377812 2.445409 4.691427 3.624240 1.477072 2.902908 4.759569 2.505997 3.603125 0.000000 1.335707 5.165739 1.211035 2.744300 2.479937 4.306936 6.341925 1.532242 2.569138 3.520339 0.000000 3.072578 3.825092 3.821487 1.225004 1.350051 1.430907 3.576182 2.411126 3.098408 2.516503 2.929845 0.000000 4.481526 4.769636 3.182855 4.555653 3.830680 5.847551 8.044425 2.556967 1.530042 4.692323 3.244649 4.578605 0.000000 4.535931 1.371894 5.446538 4.668787 2.461002 3.932545 5.736105 3.055918 3.697299 1.487835 4.389961 3.594755 4.521087 0.000000 1.456839 6.944876 2.703984 3.921970 4.093789 5.238521 6.766023 3.734831 4.943881 4.752980 2.386839 4.202847 5.551198 5.963795 0.000000 2.390855 7.406701 4.176840 4.668727 4.697528 5.440985 6.596567 4.728009 6.098333 5.016854 3.640241 4.737993 6.833176 6.352153 1.515740 0.000000 5.192795 2.233665 5.997279 5.830027 3.584624 5.277867 7.061480 3.761920 4.320799 2.609923 5.024052 4.835610 4.723941 1.359831 6.570697 6.975006 0.000000 3.775041 8.941206 5.160126 5.868038 6.186431 6.764354 7.689519 6.137803 7.424383 6.552314 4.893111 6.108783 8.066687 7.887852 2.522704 1.537933 8.476164 0.000000 5.350083 3.370581 6.331793 3.514328 3.076386 1.392149 2.261153 4.469709 4.900699 3.150328 5.370311 2.554023 6.366451 3.750573 6.489816 6.642735 5.087113 8.011021 0.000000 4.799723 5.237793 5.946440 2.873128 3.575824 1.375044 1.309689 4.839836 5.521601 4.047223 5.107880 2.468764 7.027658 5.199815 5.521571 5.480726 6.527418 6.608032 2.221632 0.000000 6.441523 2.235773 6.966409 6.648056 4.528025 6.000618 7.697084 4.686505 4.829011 3.719000 6.091161 5.668269 5.102539 2.243203 7.855685 8.342498 1.436295 9.854281 5.549004 7.302740 0.000000 6.544361 1.368832 6.990411 6.116500 4.215066 5.287446 6.877917 4.612040 4.553069 3.601517 6.116689 5.129211 5.104569 2.205899 7.998247 8.513253 2.235186 10.048151 4.647378 6.594375 1.357303 0.000000 6.299234 4.587020 7.413263 4.378540 4.309497 2.190905 1.386153 5.728316 6.199080 4.306089 6.470996 3.595091 7.688671 4.972893 7.280105 7.230224 6.275208 8.480132 1.363769 2.149660 6.717002 5.791830 0.000000 4.911985 9.641869 6.552034 6.838256 7.057129 7.341343 7.916672 7.235539 8.605406 7.204316 6.142363 6.938056 9.340458 8.573122 3.860763 2.521758 9.165506 1.501822 8.496612 7.005016 10.568362 10.769691 8.780238 0.000000 5.939236 10.598237 7.563328 8.096490 8.139980 8.541113 9.097848 8.260976 9.665066 8.153714 7.175827 8.138467 10.294739 9.453300 4.885182 3.588254 9.913505 2.518096 9.640751 8.237216 11.340794 11.659020 9.922338 1.332441 0.000000 2.681122 3.579507 2.981766 3.759744 2.057731 4.433965 6.599039 1.093694 2.144068 2.433515 2.102353 3.275146 2.639408 2.674123 4.044239 4.933314 3.020334 6.362448 5.018881 5.593339 4.055316 4.282416 6.300189 7.409406 8.309130 0.000000 4.454860 3.032499 3.938580 3.492336 2.553805 4.140433 6.260759 2.126543 1.093542 3.421614 3.461191 3.164225 2.155259 3.205773 5.776018 6.790195 3.893607 8.190072 4.393485 5.427856 4.152882 3.661910 5.722158 9.274125 10.343193 2.563779 0.000000 3.920955 4.590577 2.775134 2.686211 2.912300 4.267004 6.338717 2.160506 1.091890 4.242830 2.727241 3.022057 2.171074 4.548772 4.960526 6.175189 5.321024 7.399464 4.965523 5.293997 5.813432 5.387155 6.160872 8.620114 9.753982 3.036033 1.761137 0.000000 3.960469 2.756830 5.471426 3.821753 2.104593 2.449195 3.936692 3.417933 4.458553 1.087912 4.291274 2.627019 5.672449 2.139235 5.209114 5.223681 3.312559 6.717308 2.502261 3.425223 4.287806 3.993874 3.461729 7.184147 8.152604 3.495138 4.187978 4.950393 0.000000 2.946858 3.340086 4.563908 4.109792 2.092382 3.673756 5.425676 2.705870 4.054716 1.092548 3.372464 3.156600 4.936458 2.105314 4.224731 4.362163 2.757314 5.883789 4.100338 4.638039 4.101519 4.309344 5.143192 6.503482 7.351252 2.361341 4.100570 4.743522 1.755985 0.000000 4.240936 5.672858 2.579389 4.731889 4.273014 6.315089 8.500280 2.844840 2.183438 5.208873 2.985413 4.944969 1.091654 5.250565 5.080797 6.466111 5.429141 7.564334 7.016107 7.384150 5.973294 6.081960 8.300208 8.916836 9.831783 2.943684 3.075218 2.541397 6.200137 5.276545 0.000000 4.740306 4.480853 3.814868 5.214074 4.019589 6.204213 8.413436 2.813598 2.176287 4.547603 3.672099 5.011999 1.095141 4.123773 5.884976 7.057293 4.030786 8.343423 6.593577 7.455009 4.361365 4.601960 7.948861 9.551765 10.420615 2.457103 2.501384 3.081994 5.589057 4.697110 1.772048 0.000000 5.486063 5.224506 4.011254 5.139774 4.632253 6.432520 8.571241 3.499238 2.166441 5.530506 4.207239 5.239152 1.093633 5.225141 6.519282 7.835708 5.420812 9.040687 6.847900 7.614049 5.548509 5.417089 8.152599 10.337288 11.320071 3.668269 2.489672 2.502633 6.457043 5.894556 1.766728 1.767807 0.000000 2.077887 7.352372 2.616185 3.608188 4.379109 5.229624 6.660284 4.031086 5.015962 5.287220 2.611412 4.190583 5.692853 6.522104 1.092443 2.173367 7.253346 2.800960 6.566677 5.377987 8.460379 8.461186 7.291133 4.178958 5.309116 4.575315 5.886715 4.792347 5.684912 4.944671 5.181998 6.211116 6.554475 0.000000 2.080474 7.460869 2.727546 4.764988 4.754480 6.185142 7.814145 4.105431 5.222009 5.358362 2.703021 5.053371 5.531149 6.412988 1.092955 2.177392 6.827833 2.807380 7.389813 6.566986 8.108990 8.392928 8.259386 4.214824 5.024030 4.228451 6.138976 5.318243 5.950400 4.728592 4.902081 5.795416 6.507730 1.776736 0.000000 2.615007 7.191145 4.594089 5.219860 4.759680 5.720106 6.929458 4.801594 6.269670 4.775807 3.912511 5.058856 6.920289 6.017743 2.144517 1.094854 6.481572 2.168309 6.782817 5.894059 7.895461 8.209660 7.418904 2.783537 3.555012 4.770242 6.895026 6.529219 5.013081 3.942198 6.608361 6.973193 7.975512 3.068011 2.510240 0.000000 2.603710 7.070707 4.517782 4.188358 4.377719 4.671966 5.604247 4.727237 6.087879 4.689293 3.838868 4.194460 7.036683 6.125233 2.138507 1.095257 6.917807 2.170677 5.875974 4.539056 8.245172 8.270103 6.327683 2.745486 3.959807 5.067729 6.660947 6.098809 4.692112 4.191462 6.804669 7.307971 8.000398 2.498999 3.066701 1.764828 0.000000 5.060392 3.273737 5.982404 6.260269 4.016561 5.874352 7.664686 4.003344 4.761366 3.010400 5.029625 5.327477 4.984894 2.175469 6.329649 6.668770 1.079277 8.111316 5.849289 7.050936 2.261662 3.283090 7.004081 8.774989 9.409495 3.072662 4.551775 5.788443 3.763120 2.741621 5.517866 4.201685 5.790197 7.130632 6.460328 6.048486 6.748418 0.000000 4.054505 9.288646 5.109827 5.680494 6.398906 6.784603 7.626766 6.335518 7.487227 6.971640 5.008996 6.122242 8.174534 8.341545 2.724120 2.156145 9.036650 1.098051 8.104327 6.515391 10.366595 10.447615 8.522145 2.129152 3.208692 6.724280 8.288223 7.301696 7.117958 6.437580 7.636063 8.586967 9.077245 2.550585 3.103323 3.063966 2.514504 8.767661 0.000000 4.096467 9.401563 5.227595 6.507385 6.691612 7.559044 8.650034 6.426995 7.676019 7.047538 5.107701 6.767308 8.120025 8.282829 2.771634 2.171382 8.727925 1.095297 8.795983 7.530128 10.112906 10.422188 9.366543 2.140267 2.646806 6.537410 8.513680 7.706511 7.343937 6.293865 7.511214 8.346848 9.101885 3.154269 2.610122 2.510773 3.075785 8.260800 1.763551 0.000000 5.573221 2.426495 6.396909 3.921515 3.006325 2.166583 3.319951 4.282211 4.544327 2.919576 5.433085 2.885015 5.912822 3.088072 6.851070 7.127244 4.367674 8.570568 1.076331 3.247067 4.634258 3.634017 2.236139 9.132929 10.237151 4.697576 3.849466 4.771933 2.478412 3.977423 6.684923 6.030208 6.333258 7.009186 7.651574 7.167924 6.475573 5.245573 8.728585 9.269024 0.000000 4.507941 6.033949 5.646958 2.760573 3.912342 2.145798 2.139407 4.984198 5.742712 4.548667 4.921945 2.739370 7.198324 5.839359 4.968379 4.880349 7.123211 5.851212 3.248672 1.078566 8.013907 7.401102 3.204686 6.259006 7.533241 5.793673 5.845747 5.407949 4.054111 4.959292 7.400420 7.703698 7.825830 4.694790 6.045555 5.451284 3.910149 7.536339 5.643321 6.809850 4.225702 0.000000 7.309866 3.276633 7.737652 7.664930 5.549248 7.079335 8.757863 5.567647 5.621315 4.743385 6.930070 6.718407 5.657230 3.290162 8.693068 9.196688 2.261001 10.684671 6.604353 8.381203 1.079162 2.177537 7.748444 11.401611 12.108183 4.845142 4.973473 6.635769 5.323982 5.016413 6.508602 4.795152 6.020526 9.336922 8.853839 8.689090 9.169243 2.749371 11.237756 10.872301 5.666515 9.089098 0.000000 7.427098 2.080565 7.725818 6.647949 4.966964 5.754645 7.188942 5.388467 5.096720 4.499688 6.916788 5.713737 5.636404 3.200719 8.883528 9.435432 3.306117 10.969208 4.949713 7.029325 2.243139 1.078155 6.000803 11.699976 12.629069 5.178982 4.091080 5.821955 4.780543 5.299761 6.677741 5.213425 5.760466 9.268913 9.308470 9.189267 9.140277 4.338617 11.312811 11.375391 3.878485 7.899784 2.744598 0.000000 7.327413 5.011137 8.445136 5.424210 5.241425 3.246959 2.158009 6.660091 7.058825 5.082943 7.491085 4.624423 8.517890 5.551626 8.329474 8.229424 6.782340 9.471798 2.196504 3.173962 7.066097 6.071959 1.079178 9.692689 10.798036 7.167868 6.474220 7.056925 4.194023 5.936051 9.197021 8.725095 8.926014 8.364137 9.301682 8.366231 7.314273 7.561979 9.536692 10.368807 2.751103 4.192758 8.043264 6.144014 0.000000 5.121288 9.487503 6.870546 6.623236 6.954344 6.890962 7.194685 7.339836 8.702787 7.081415 6.363811 6.684145 9.591848 8.506069 4.238592 2.845188 9.217900 2.204302 8.008437 6.387511 10.588716 10.678632 8.141789 1.089947 2.092186 7.601401 9.285771 8.669537 6.905465 6.488330 9.263101 9.838854 10.564551 4.447723 4.817326 3.193950 2.626209 8.927015 2.543632 3.091710 8.733189 5.625898 11.474526 11.564104 9.012992 0.000000 6.819537 11.197089 8.549026 8.840191 8.853825 9.075356 9.415651 9.098738 10.532863 8.763243 8.093501 8.816478 11.224583 10.066236 5.851185 4.469135 10.535743 3.505678 10.106829 8.673180 11.957821 12.265749 10.270401 2.114226 1.085705 9.137498 11.153575 10.632467 8.653856 7.972351 10.810561 11.325501 12.256332 6.266032 6.059587 4.372549 4.668293 10.035809 4.117264 3.729517 10.743375 7.990849 12.725633 13.228856 11.082696 2.431956 0.000000 6.119562 10.941602 7.575649 8.537815 8.490096 9.149610 9.897355 8.435923 9.813868 8.516556 7.288322 8.607643 10.288983 9.739840 5.002403 3.901959 10.082531 2.784874 10.265168 8.967703 11.515750 11.932040 10.657402 2.115434 1.087327 8.400230 10.553200 9.945384 8.639241 7.645927 9.746388 10.374249 11.319711 5.490182 4.901376 3.770986 4.517372 9.493587 3.525703 2.458467 10.786994 8.279434 12.222362 12.931106 11.559928 3.073270 1.851094 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2525957 0.1338845 0.1125362 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= 688 RedAO= T EigKep= 1.37D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 698 695 696 698 698 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28693255101 -1165.28693255 1 1.160425008013e+03 -7.205714589840e+03 2.635241249224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14935 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. 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= 750000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.09D+02 5.51D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 4.11D+01 9.77D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.92D-01 6.84D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.90D-03 4.08D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.04D-06 1.69D-04. 124 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.86D-09 5.41D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.20D-11 3.57D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.59D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 885 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.484 6.602 334.214 -6.910 -8.545 290.026 357.703 1.253 358.309 -9.096 -15.549 327.651 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154835.300S Wed Jan 12 08:08:50 2022 -1.04654140e+00 -1.74399880e+00 2.72069226e+00 3.43484342e+02 6.60173702e+00 3.34213612e+02 -6.91016103e+00 -8.54544827e+00 2.90025983e+02 -0.0008 -0.0002 0.0007 5.2817 5.9220 10.1730 15.5177 20.1619 35.5671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9942 19.3147 35.5114 41.6787 43.1974 50.9667 59.7518 66.5197 68.9110 76.9388 100.4530 107.4646 117.5387 123.9794 131.4456 143.8815 174.2558 196.3640 221.0544 231.6323 241.3357 250.9778 267.6287 303.7410 335.3505 371.0542 394.1674 410.3940 423.6496 462.2562 493.0073 527.6716 558.0820 594.7530 609.2240 643.0563 653.8780 663.8527 668.7444 716.1426 746.0519 753.3616 764.5244 768.6958 775.0740 779.9181 825.9779 837.2418 844.0185 878.1044 890.4170 891.3683 895.1355 901.6616 919.6225 920.0858 930.7190 942.5824 949.8477 964.4017 975.0167 992.5500 1018.8823 1025.5539 1039.4345 1041.8675 1047.4365 1069.9005 1089.2427 1101.4627 1109.5798 1122.9253 1128.4232 1132.8635 1155.0327 1176.1177 1185.5607 1207.0546 1223.4430 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF2390/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF2390 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 713 A 688 A 688 1084 713 92 92 2244.8105301799 48 48 48 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 -0.0515964473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.499177 0.000000 2.251290 6.124789 0.000000 3.073980 4.876902 3.301621 0.000000 2.701068 3.005160 3.555626 2.270788 0.000000 4.213529 3.927655 5.229396 2.290290 2.376396 0.000000 6.020367 5.584248 7.215518 4.093291 4.554699 2.219822 0.000000 2.366701 3.698690 2.434604 2.721128 1.475601 3.719082 5.919533 0.000000 3.726254 3.861998 2.884360 3.151724 2.507035 4.340192 6.524206 1.535915 0.000000 3.377812 2.445409 4.691427 3.624240 1.477072 2.902908 4.759569 2.505997 3.603125 0.000000 1.335707 5.165739 1.211035 2.744300 2.479937 4.306936 6.341925 1.532242 2.569138 3.520339 0.000000 3.072578 3.825092 3.821487 1.225004 1.350051 1.430907 3.576182 2.411126 3.098408 2.516503 2.929845 0.000000 4.481526 4.769636 3.182855 4.555653 3.830680 5.847551 8.044425 2.556967 1.530042 4.692323 3.244649 4.578605 0.000000 4.535931 1.371894 5.446538 4.668787 2.461002 3.932545 5.736105 3.055918 3.697299 1.487835 4.389961 3.594755 4.521087 0.000000 1.456839 6.944876 2.703984 3.921970 4.093789 5.238521 6.766023 3.734831 4.943881 4.752980 2.386839 4.202847 5.551198 5.963795 0.000000 2.390855 7.406701 4.176840 4.668727 4.697528 5.440985 6.596567 4.728009 6.098333 5.016854 3.640241 4.737993 6.833176 6.352153 1.515740 0.000000 5.192795 2.233665 5.997279 5.830027 3.584624 5.277867 7.061480 3.761920 4.320799 2.609923 5.024052 4.835610 4.723941 1.359831 6.570697 6.975006 0.000000 3.775041 8.941206 5.160126 5.868038 6.186431 6.764354 7.689519 6.137803 7.424383 6.552314 4.893111 6.108783 8.066687 7.887852 2.522704 1.537933 8.476164 0.000000 5.350083 3.370581 6.331793 3.514328 3.076386 1.392149 2.261153 4.469709 4.900699 3.150328 5.370311 2.554023 6.366451 3.750573 6.489816 6.642735 5.087113 8.011021 0.000000 4.799723 5.237793 5.946440 2.873128 3.575824 1.375044 1.309689 4.839836 5.521601 4.047223 5.107880 2.468764 7.027658 5.199815 5.521571 5.480726 6.527418 6.608032 2.221632 0.000000 6.441523 2.235773 6.966409 6.648056 4.528025 6.000618 7.697084 4.686505 4.829011 3.719000 6.091161 5.668269 5.102539 2.243203 7.855685 8.342498 1.436295 9.854281 5.549004 7.302740 0.000000 6.544361 1.368832 6.990411 6.116500 4.215066 5.287446 6.877917 4.612040 4.553069 3.601517 6.116689 5.129211 5.104569 2.205899 7.998247 8.513253 2.235186 10.048151 4.647378 6.594375 1.357303 0.000000 6.299234 4.587020 7.413263 4.378540 4.309497 2.190905 1.386153 5.728316 6.199080 4.306089 6.470996 3.595091 7.688671 4.972893 7.280105 7.230224 6.275208 8.480132 1.363769 2.149660 6.717002 5.791830 0.000000 4.911985 9.641869 6.552034 6.838256 7.057129 7.341343 7.916672 7.235539 8.605406 7.204316 6.142363 6.938056 9.340458 8.573122 3.860763 2.521758 9.165506 1.501822 8.496612 7.005016 10.568362 10.769691 8.780238 0.000000 5.939236 10.598237 7.563328 8.096490 8.139980 8.541113 9.097848 8.260976 9.665066 8.153714 7.175827 8.138467 10.294739 9.453300 4.885182 3.588254 9.913505 2.518096 9.640751 8.237216 11.340794 11.659020 9.922338 1.332441 0.000000 2.681122 3.579507 2.981766 3.759744 2.057731 4.433965 6.599039 1.093694 2.144068 2.433515 2.102353 3.275146 2.639408 2.674123 4.044239 4.933314 3.020334 6.362448 5.018881 5.593339 4.055316 4.282416 6.300189 7.409406 8.309130 0.000000 4.454860 3.032499 3.938580 3.492336 2.553805 4.140433 6.260759 2.126543 1.093542 3.421614 3.461191 3.164225 2.155259 3.205773 5.776018 6.790195 3.893607 8.190072 4.393485 5.427856 4.152882 3.661910 5.722158 9.274125 10.343193 2.563779 0.000000 3.920955 4.590577 2.775134 2.686211 2.912300 4.267004 6.338717 2.160506 1.091890 4.242830 2.727241 3.022057 2.171074 4.548772 4.960526 6.175189 5.321024 7.399464 4.965523 5.293997 5.813432 5.387155 6.160872 8.620114 9.753982 3.036033 1.761137 0.000000 3.960469 2.756830 5.471426 3.821753 2.104593 2.449195 3.936692 3.417933 4.458553 1.087912 4.291274 2.627019 5.672449 2.139235 5.209114 5.223681 3.312559 6.717308 2.502261 3.425223 4.287806 3.993874 3.461729 7.184147 8.152604 3.495138 4.187978 4.950393 0.000000 2.946858 3.340086 4.563908 4.109792 2.092382 3.673756 5.425676 2.705870 4.054716 1.092548 3.372464 3.156600 4.936458 2.105314 4.224731 4.362163 2.757314 5.883789 4.100338 4.638039 4.101519 4.309344 5.143192 6.503482 7.351252 2.361341 4.100570 4.743522 1.755985 0.000000 4.240936 5.672858 2.579389 4.731889 4.273014 6.315089 8.500280 2.844840 2.183438 5.208873 2.985413 4.944969 1.091654 5.250565 5.080797 6.466111 5.429141 7.564334 7.016107 7.384150 5.973294 6.081960 8.300208 8.916836 9.831783 2.943684 3.075218 2.541397 6.200137 5.276545 0.000000 4.740306 4.480853 3.814868 5.214074 4.019589 6.204213 8.413436 2.813598 2.176287 4.547603 3.672099 5.011999 1.095141 4.123773 5.884976 7.057293 4.030786 8.343423 6.593577 7.455009 4.361365 4.601960 7.948861 9.551765 10.420615 2.457103 2.501384 3.081994 5.589057 4.697110 1.772048 0.000000 5.486063 5.224506 4.011254 5.139774 4.632253 6.432520 8.571241 3.499238 2.166441 5.530506 4.207239 5.239152 1.093633 5.225141 6.519282 7.835708 5.420812 9.040687 6.847900 7.614049 5.548509 5.417089 8.152599 10.337288 11.320071 3.668269 2.489672 2.502633 6.457043 5.894556 1.766728 1.767807 0.000000 2.077887 7.352372 2.616185 3.608188 4.379109 5.229624 6.660284 4.031086 5.015962 5.287220 2.611412 4.190583 5.692853 6.522104 1.092443 2.173367 7.253346 2.800960 6.566677 5.377987 8.460379 8.461186 7.291133 4.178958 5.309116 4.575315 5.886715 4.792347 5.684912 4.944671 5.181998 6.211116 6.554475 0.000000 2.080474 7.460869 2.727546 4.764988 4.754480 6.185142 7.814145 4.105431 5.222009 5.358362 2.703021 5.053371 5.531149 6.412988 1.092955 2.177392 6.827833 2.807380 7.389813 6.566986 8.108990 8.392928 8.259386 4.214824 5.024030 4.228451 6.138976 5.318243 5.950400 4.728592 4.902081 5.795416 6.507730 1.776736 0.000000 2.615007 7.191145 4.594089 5.219860 4.759680 5.720106 6.929458 4.801594 6.269670 4.775807 3.912511 5.058856 6.920289 6.017743 2.144517 1.094854 6.481572 2.168309 6.782817 5.894059 7.895461 8.209660 7.418904 2.783537 3.555012 4.770242 6.895026 6.529219 5.013081 3.942198 6.608361 6.973193 7.975512 3.068011 2.510240 0.000000 2.603710 7.070707 4.517782 4.188358 4.377719 4.671966 5.604247 4.727237 6.087879 4.689293 3.838868 4.194460 7.036683 6.125233 2.138507 1.095257 6.917807 2.170677 5.875974 4.539056 8.245172 8.270103 6.327683 2.745486 3.959807 5.067729 6.660947 6.098809 4.692112 4.191462 6.804669 7.307971 8.000398 2.498999 3.066701 1.764828 0.000000 5.060392 3.273737 5.982404 6.260269 4.016561 5.874352 7.664686 4.003344 4.761366 3.010400 5.029625 5.327477 4.984894 2.175469 6.329649 6.668770 1.079277 8.111316 5.849289 7.050936 2.261662 3.283090 7.004081 8.774989 9.409495 3.072662 4.551775 5.788443 3.763120 2.741621 5.517866 4.201685 5.790197 7.130632 6.460328 6.048486 6.748418 0.000000 4.054505 9.288646 5.109827 5.680494 6.398906 6.784603 7.626766 6.335518 7.487227 6.971640 5.008996 6.122242 8.174534 8.341545 2.724120 2.156145 9.036650 1.098051 8.104327 6.515391 10.366595 10.447615 8.522145 2.129152 3.208692 6.724280 8.288223 7.301696 7.117958 6.437580 7.636063 8.586967 9.077245 2.550585 3.103323 3.063966 2.514504 8.767661 0.000000 4.096467 9.401563 5.227595 6.507385 6.691612 7.559044 8.650034 6.426995 7.676019 7.047538 5.107701 6.767308 8.120025 8.282829 2.771634 2.171382 8.727925 1.095297 8.795983 7.530128 10.112906 10.422188 9.366543 2.140267 2.646806 6.537410 8.513680 7.706511 7.343937 6.293865 7.511214 8.346848 9.101885 3.154269 2.610122 2.510773 3.075785 8.260800 1.763551 0.000000 5.573221 2.426495 6.396909 3.921515 3.006325 2.166583 3.319951 4.282211 4.544327 2.919576 5.433085 2.885015 5.912822 3.088072 6.851070 7.127244 4.367674 8.570568 1.076331 3.247067 4.634258 3.634017 2.236139 9.132929 10.237151 4.697576 3.849466 4.771933 2.478412 3.977423 6.684923 6.030208 6.333258 7.009186 7.651574 7.167924 6.475573 5.245573 8.728585 9.269024 0.000000 4.507941 6.033949 5.646958 2.760573 3.912342 2.145798 2.139407 4.984198 5.742712 4.548667 4.921945 2.739370 7.198324 5.839359 4.968379 4.880349 7.123211 5.851212 3.248672 1.078566 8.013907 7.401102 3.204686 6.259006 7.533241 5.793673 5.845747 5.407949 4.054111 4.959292 7.400420 7.703698 7.825830 4.694790 6.045555 5.451284 3.910149 7.536339 5.643321 6.809850 4.225702 0.000000 7.309866 3.276633 7.737652 7.664930 5.549248 7.079335 8.757863 5.567647 5.621315 4.743385 6.930070 6.718407 5.657230 3.290162 8.693068 9.196688 2.261001 10.684671 6.604353 8.381203 1.079162 2.177537 7.748444 11.401611 12.108183 4.845142 4.973473 6.635769 5.323982 5.016413 6.508602 4.795152 6.020526 9.336922 8.853839 8.689090 9.169243 2.749371 11.237756 10.872301 5.666515 9.089098 0.000000 7.427098 2.080565 7.725818 6.647949 4.966964 5.754645 7.188942 5.388467 5.096720 4.499688 6.916788 5.713737 5.636404 3.200719 8.883528 9.435432 3.306117 10.969208 4.949713 7.029325 2.243139 1.078155 6.000803 11.699976 12.629069 5.178982 4.091080 5.821955 4.780543 5.299761 6.677741 5.213425 5.760466 9.268913 9.308470 9.189267 9.140277 4.338617 11.312811 11.375391 3.878485 7.899784 2.744598 0.000000 7.327413 5.011137 8.445136 5.424210 5.241425 3.246959 2.158009 6.660091 7.058825 5.082943 7.491085 4.624423 8.517890 5.551626 8.329474 8.229424 6.782340 9.471798 2.196504 3.173962 7.066097 6.071959 1.079178 9.692689 10.798036 7.167868 6.474220 7.056925 4.194023 5.936051 9.197021 8.725095 8.926014 8.364137 9.301682 8.366231 7.314273 7.561979 9.536692 10.368807 2.751103 4.192758 8.043264 6.144014 0.000000 5.121288 9.487503 6.870546 6.623236 6.954344 6.890962 7.194685 7.339836 8.702787 7.081415 6.363811 6.684145 9.591848 8.506069 4.238592 2.845188 9.217900 2.204302 8.008437 6.387511 10.588716 10.678632 8.141789 1.089947 2.092186 7.601401 9.285771 8.669537 6.905465 6.488330 9.263101 9.838854 10.564551 4.447723 4.817326 3.193950 2.626209 8.927015 2.543632 3.091710 8.733189 5.625898 11.474526 11.564104 9.012992 0.000000 6.819537 11.197089 8.549026 8.840191 8.853825 9.075356 9.415651 9.098738 10.532863 8.763243 8.093501 8.816478 11.224583 10.066236 5.851185 4.469135 10.535743 3.505678 10.106829 8.673180 11.957821 12.265749 10.270401 2.114226 1.085705 9.137498 11.153575 10.632467 8.653856 7.972351 10.810561 11.325501 12.256332 6.266032 6.059587 4.372549 4.668293 10.035809 4.117264 3.729517 10.743375 7.990849 12.725633 13.228856 11.082696 2.431956 0.000000 6.119562 10.941602 7.575649 8.537815 8.490096 9.149610 9.897355 8.435923 9.813868 8.516556 7.288322 8.607643 10.288983 9.739840 5.002403 3.901959 10.082531 2.784874 10.265168 8.967703 11.515750 11.932040 10.657402 2.115434 1.087327 8.400230 10.553200 9.945384 8.639241 7.645927 9.746388 10.374249 11.319711 5.490182 4.901376 3.770986 4.517372 9.493587 3.525703 2.458467 10.786994 8.279434 12.222362 12.931106 11.559928 3.073270 1.851094 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2525957 0.1338845 0.1125362 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= 688 RedAO= T EigKep= 1.37D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 700 699 699 700 700 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28693255100 -1165.28693255 1 1.160425008141e+03 -7.205714588509e+03 2.635241247766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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. PT1386.400S Wed Jan 12 08:09:47 2022 GINC-BELVIS10 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoateCONF2390 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2869326 RMSD=2.616e-09 Dipole=-2.2743772,0.104596,2.5209551 Quadrupole=3.28178,1.9257777,-5.2075577,-18.2323635,-0.0045935,-4.3823364 PG=C01 [X(C18H23N3O4)] 0 0.2089061894 -1.9928848232 0.1626287462 0 -2.3375106176 2.8784487803 0.3264003642 0 -0.9349316433 -2.7570942131 -1.6194835392 0 0.7897613649 0.0190308478 -2.0877392374 0 -0.5703812932 0.5427332649 -0.3464104841 0 1.2628964195 1.9376581255 -0.9299643517 0 3.1029136414 3.1789560995 -0.8964256296 0 -1.4745051205 -0.5692038685 -0.6979135409 0 -2.3453747627 -0.2596810793 -1.924622856 0 -0.7576834878 1.1351778281 0.9936155328 0 -0.7063518098 -1.8906709566 -0.8048260831 0 0.478982642 0.7641770933 -1.1664314629 0 -3.6260789995 -1.0952902121 -1.9754279299 0 -2.0813067611 1.7998658739 1.1345530735 0 1.0521537305 -3.1808697976 0.1647344256 0 2.1002866531 -2.9805892815 1.2411969372 0 -3.1650169299 1.5441301136 1.9151373536 0 3.0559413332 -4.1826738876 1.324588468 0 0.8512413449 3.2477564287 -0.7013584601 0 2.6318873216 1.9672834999 -1.0553892165 0 -4.1562619297 2.527506645 1.5784646764 0 -3.6065000463 3.3052220038 0.6114107808 0 1.9968839355 3.9874295241 -0.6854987382 0 4.1430855421 -3.9711714773 2.3389129773 0 4.357582509 -4.7376635482 3.4075010545 0 -2.1353013046 -0.6916926298 0.1649377033 0 -2.6067691351 0.8005302155 -1.8658137665 0 -1.7565664498 -0.4006198075 -2.8332842383 0 0.0567967543 1.8266134391 1.1987787804 0 -0.6952586119 0.3319497994 1.7315784185 0 -3.40880828 -2.1629107905 -2.0439013826 0 -4.2385885996 -0.9263174306 -1.0834565632 0 -4.2241916534 -0.8174967744 -2.8478526828 0 1.5012535077 -3.2854887756 -0.8256169298 0 0.4228107869 -4.0529359761 0.3596162311 0 1.6062252457 -2.8331762266 2.2070532289 0 2.6660052366 -2.0690521759 1.0206307276 0 -3.2480587417 0.749062788 2.6402655733 0 3.5131181339 -4.3360469719 0.3380889362 0 2.4932813062 -5.0918233414 1.5623628011 0 -0.1868313865 3.5136533596 -0.600406914 0 3.1999216772 1.0708181716 -1.2477203144 0 -5.1445146407 2.6334910687 1.9988387326 0 -3.9565822794 4.1550667884 0.0478284338 0 2.0926234165 5.0529494248 -0.5436313679 0 4.7879209126 -3.1096403282 2.1658930303 0 5.1617983102 -4.5276256885 4.105981911 0 3.7372163449 -5.6050321249 3.61986229 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF2390/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 pefurazoate CONF2390 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 713 A 688 A 688 1084 713 92 92 2244.8105301799 48 48 48 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 -0.0515964473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.499177 0.000000 2.251290 6.124789 0.000000 3.073980 4.876902 3.301621 0.000000 2.701068 3.005160 3.555626 2.270788 0.000000 4.213529 3.927655 5.229396 2.290290 2.376396 0.000000 6.020367 5.584248 7.215518 4.093291 4.554699 2.219822 0.000000 2.366701 3.698690 2.434604 2.721128 1.475601 3.719082 5.919533 0.000000 3.726254 3.861998 2.884360 3.151724 2.507035 4.340192 6.524206 1.535915 0.000000 3.377812 2.445409 4.691427 3.624240 1.477072 2.902908 4.759569 2.505997 3.603125 0.000000 1.335707 5.165739 1.211035 2.744300 2.479937 4.306936 6.341925 1.532242 2.569138 3.520339 0.000000 3.072578 3.825092 3.821487 1.225004 1.350051 1.430907 3.576182 2.411126 3.098408 2.516503 2.929845 0.000000 4.481526 4.769636 3.182855 4.555653 3.830680 5.847551 8.044425 2.556967 1.530042 4.692323 3.244649 4.578605 0.000000 4.535931 1.371894 5.446538 4.668787 2.461002 3.932545 5.736105 3.055918 3.697299 1.487835 4.389961 3.594755 4.521087 0.000000 1.456839 6.944876 2.703984 3.921970 4.093789 5.238521 6.766023 3.734831 4.943881 4.752980 2.386839 4.202847 5.551198 5.963795 0.000000 2.390855 7.406701 4.176840 4.668727 4.697528 5.440985 6.596567 4.728009 6.098333 5.016854 3.640241 4.737993 6.833176 6.352153 1.515740 0.000000 5.192795 2.233665 5.997279 5.830027 3.584624 5.277867 7.061480 3.761920 4.320799 2.609923 5.024052 4.835610 4.723941 1.359831 6.570697 6.975006 0.000000 3.775041 8.941206 5.160126 5.868038 6.186431 6.764354 7.689519 6.137803 7.424383 6.552314 4.893111 6.108783 8.066687 7.887852 2.522704 1.537933 8.476164 0.000000 5.350083 3.370581 6.331793 3.514328 3.076386 1.392149 2.261153 4.469709 4.900699 3.150328 5.370311 2.554023 6.366451 3.750573 6.489816 6.642735 5.087113 8.011021 0.000000 4.799723 5.237793 5.946440 2.873128 3.575824 1.375044 1.309689 4.839836 5.521601 4.047223 5.107880 2.468764 7.027658 5.199815 5.521571 5.480726 6.527418 6.608032 2.221632 0.000000 6.441523 2.235773 6.966409 6.648056 4.528025 6.000618 7.697084 4.686505 4.829011 3.719000 6.091161 5.668269 5.102539 2.243203 7.855685 8.342498 1.436295 9.854281 5.549004 7.302740 0.000000 6.544361 1.368832 6.990411 6.116500 4.215066 5.287446 6.877917 4.612040 4.553069 3.601517 6.116689 5.129211 5.104569 2.205899 7.998247 8.513253 2.235186 10.048151 4.647378 6.594375 1.357303 0.000000 6.299234 4.587020 7.413263 4.378540 4.309497 2.190905 1.386153 5.728316 6.199080 4.306089 6.470996 3.595091 7.688671 4.972893 7.280105 7.230224 6.275208 8.480132 1.363769 2.149660 6.717002 5.791830 0.000000 4.911985 9.641869 6.552034 6.838256 7.057129 7.341343 7.916672 7.235539 8.605406 7.204316 6.142363 6.938056 9.340458 8.573122 3.860763 2.521758 9.165506 1.501822 8.496612 7.005016 10.568362 10.769691 8.780238 0.000000 5.939236 10.598237 7.563328 8.096490 8.139980 8.541113 9.097848 8.260976 9.665066 8.153714 7.175827 8.138467 10.294739 9.453300 4.885182 3.588254 9.913505 2.518096 9.640751 8.237216 11.340794 11.659020 9.922338 1.332441 0.000000 2.681122 3.579507 2.981766 3.759744 2.057731 4.433965 6.599039 1.093694 2.144068 2.433515 2.102353 3.275146 2.639408 2.674123 4.044239 4.933314 3.020334 6.362448 5.018881 5.593339 4.055316 4.282416 6.300189 7.409406 8.309130 0.000000 4.454860 3.032499 3.938580 3.492336 2.553805 4.140433 6.260759 2.126543 1.093542 3.421614 3.461191 3.164225 2.155259 3.205773 5.776018 6.790195 3.893607 8.190072 4.393485 5.427856 4.152882 3.661910 5.722158 9.274125 10.343193 2.563779 0.000000 3.920955 4.590577 2.775134 2.686211 2.912300 4.267004 6.338717 2.160506 1.091890 4.242830 2.727241 3.022057 2.171074 4.548772 4.960526 6.175189 5.321024 7.399464 4.965523 5.293997 5.813432 5.387155 6.160872 8.620114 9.753982 3.036033 1.761137 0.000000 3.960469 2.756830 5.471426 3.821753 2.104593 2.449195 3.936692 3.417933 4.458553 1.087912 4.291274 2.627019 5.672449 2.139235 5.209114 5.223681 3.312559 6.717308 2.502261 3.425223 4.287806 3.993874 3.461729 7.184147 8.152604 3.495138 4.187978 4.950393 0.000000 2.946858 3.340086 4.563908 4.109792 2.092382 3.673756 5.425676 2.705870 4.054716 1.092548 3.372464 3.156600 4.936458 2.105314 4.224731 4.362163 2.757314 5.883789 4.100338 4.638039 4.101519 4.309344 5.143192 6.503482 7.351252 2.361341 4.100570 4.743522 1.755985 0.000000 4.240936 5.672858 2.579389 4.731889 4.273014 6.315089 8.500280 2.844840 2.183438 5.208873 2.985413 4.944969 1.091654 5.250565 5.080797 6.466111 5.429141 7.564334 7.016107 7.384150 5.973294 6.081960 8.300208 8.916836 9.831783 2.943684 3.075218 2.541397 6.200137 5.276545 0.000000 4.740306 4.480853 3.814868 5.214074 4.019589 6.204213 8.413436 2.813598 2.176287 4.547603 3.672099 5.011999 1.095141 4.123773 5.884976 7.057293 4.030786 8.343423 6.593577 7.455009 4.361365 4.601960 7.948861 9.551765 10.420615 2.457103 2.501384 3.081994 5.589057 4.697110 1.772048 0.000000 5.486063 5.224506 4.011254 5.139774 4.632253 6.432520 8.571241 3.499238 2.166441 5.530506 4.207239 5.239152 1.093633 5.225141 6.519282 7.835708 5.420812 9.040687 6.847900 7.614049 5.548509 5.417089 8.152599 10.337288 11.320071 3.668269 2.489672 2.502633 6.457043 5.894556 1.766728 1.767807 0.000000 2.077887 7.352372 2.616185 3.608188 4.379109 5.229624 6.660284 4.031086 5.015962 5.287220 2.611412 4.190583 5.692853 6.522104 1.092443 2.173367 7.253346 2.800960 6.566677 5.377987 8.460379 8.461186 7.291133 4.178958 5.309116 4.575315 5.886715 4.792347 5.684912 4.944671 5.181998 6.211116 6.554475 0.000000 2.080474 7.460869 2.727546 4.764988 4.754480 6.185142 7.814145 4.105431 5.222009 5.358362 2.703021 5.053371 5.531149 6.412988 1.092955 2.177392 6.827833 2.807380 7.389813 6.566986 8.108990 8.392928 8.259386 4.214824 5.024030 4.228451 6.138976 5.318243 5.950400 4.728592 4.902081 5.795416 6.507730 1.776736 0.000000 2.615007 7.191145 4.594089 5.219860 4.759680 5.720106 6.929458 4.801594 6.269670 4.775807 3.912511 5.058856 6.920289 6.017743 2.144517 1.094854 6.481572 2.168309 6.782817 5.894059 7.895461 8.209660 7.418904 2.783537 3.555012 4.770242 6.895026 6.529219 5.013081 3.942198 6.608361 6.973193 7.975512 3.068011 2.510240 0.000000 2.603710 7.070707 4.517782 4.188358 4.377719 4.671966 5.604247 4.727237 6.087879 4.689293 3.838868 4.194460 7.036683 6.125233 2.138507 1.095257 6.917807 2.170677 5.875974 4.539056 8.245172 8.270103 6.327683 2.745486 3.959807 5.067729 6.660947 6.098809 4.692112 4.191462 6.804669 7.307971 8.000398 2.498999 3.066701 1.764828 0.000000 5.060392 3.273737 5.982404 6.260269 4.016561 5.874352 7.664686 4.003344 4.761366 3.010400 5.029625 5.327477 4.984894 2.175469 6.329649 6.668770 1.079277 8.111316 5.849289 7.050936 2.261662 3.283090 7.004081 8.774989 9.409495 3.072662 4.551775 5.788443 3.763120 2.741621 5.517866 4.201685 5.790197 7.130632 6.460328 6.048486 6.748418 0.000000 4.054505 9.288646 5.109827 5.680494 6.398906 6.784603 7.626766 6.335518 7.487227 6.971640 5.008996 6.122242 8.174534 8.341545 2.724120 2.156145 9.036650 1.098051 8.104327 6.515391 10.366595 10.447615 8.522145 2.129152 3.208692 6.724280 8.288223 7.301696 7.117958 6.437580 7.636063 8.586967 9.077245 2.550585 3.103323 3.063966 2.514504 8.767661 0.000000 4.096467 9.401563 5.227595 6.507385 6.691612 7.559044 8.650034 6.426995 7.676019 7.047538 5.107701 6.767308 8.120025 8.282829 2.771634 2.171382 8.727925 1.095297 8.795983 7.530128 10.112906 10.422188 9.366543 2.140267 2.646806 6.537410 8.513680 7.706511 7.343937 6.293865 7.511214 8.346848 9.101885 3.154269 2.610122 2.510773 3.075785 8.260800 1.763551 0.000000 5.573221 2.426495 6.396909 3.921515 3.006325 2.166583 3.319951 4.282211 4.544327 2.919576 5.433085 2.885015 5.912822 3.088072 6.851070 7.127244 4.367674 8.570568 1.076331 3.247067 4.634258 3.634017 2.236139 9.132929 10.237151 4.697576 3.849466 4.771933 2.478412 3.977423 6.684923 6.030208 6.333258 7.009186 7.651574 7.167924 6.475573 5.245573 8.728585 9.269024 0.000000 4.507941 6.033949 5.646958 2.760573 3.912342 2.145798 2.139407 4.984198 5.742712 4.548667 4.921945 2.739370 7.198324 5.839359 4.968379 4.880349 7.123211 5.851212 3.248672 1.078566 8.013907 7.401102 3.204686 6.259006 7.533241 5.793673 5.845747 5.407949 4.054111 4.959292 7.400420 7.703698 7.825830 4.694790 6.045555 5.451284 3.910149 7.536339 5.643321 6.809850 4.225702 0.000000 7.309866 3.276633 7.737652 7.664930 5.549248 7.079335 8.757863 5.567647 5.621315 4.743385 6.930070 6.718407 5.657230 3.290162 8.693068 9.196688 2.261001 10.684671 6.604353 8.381203 1.079162 2.177537 7.748444 11.401611 12.108183 4.845142 4.973473 6.635769 5.323982 5.016413 6.508602 4.795152 6.020526 9.336922 8.853839 8.689090 9.169243 2.749371 11.237756 10.872301 5.666515 9.089098 0.000000 7.427098 2.080565 7.725818 6.647949 4.966964 5.754645 7.188942 5.388467 5.096720 4.499688 6.916788 5.713737 5.636404 3.200719 8.883528 9.435432 3.306117 10.969208 4.949713 7.029325 2.243139 1.078155 6.000803 11.699976 12.629069 5.178982 4.091080 5.821955 4.780543 5.299761 6.677741 5.213425 5.760466 9.268913 9.308470 9.189267 9.140277 4.338617 11.312811 11.375391 3.878485 7.899784 2.744598 0.000000 7.327413 5.011137 8.445136 5.424210 5.241425 3.246959 2.158009 6.660091 7.058825 5.082943 7.491085 4.624423 8.517890 5.551626 8.329474 8.229424 6.782340 9.471798 2.196504 3.173962 7.066097 6.071959 1.079178 9.692689 10.798036 7.167868 6.474220 7.056925 4.194023 5.936051 9.197021 8.725095 8.926014 8.364137 9.301682 8.366231 7.314273 7.561979 9.536692 10.368807 2.751103 4.192758 8.043264 6.144014 0.000000 5.121288 9.487503 6.870546 6.623236 6.954344 6.890962 7.194685 7.339836 8.702787 7.081415 6.363811 6.684145 9.591848 8.506069 4.238592 2.845188 9.217900 2.204302 8.008437 6.387511 10.588716 10.678632 8.141789 1.089947 2.092186 7.601401 9.285771 8.669537 6.905465 6.488330 9.263101 9.838854 10.564551 4.447723 4.817326 3.193950 2.626209 8.927015 2.543632 3.091710 8.733189 5.625898 11.474526 11.564104 9.012992 0.000000 6.819537 11.197089 8.549026 8.840191 8.853825 9.075356 9.415651 9.098738 10.532863 8.763243 8.093501 8.816478 11.224583 10.066236 5.851185 4.469135 10.535743 3.505678 10.106829 8.673180 11.957821 12.265749 10.270401 2.114226 1.085705 9.137498 11.153575 10.632467 8.653856 7.972351 10.810561 11.325501 12.256332 6.266032 6.059587 4.372549 4.668293 10.035809 4.117264 3.729517 10.743375 7.990849 12.725633 13.228856 11.082696 2.431956 0.000000 6.119562 10.941602 7.575649 8.537815 8.490096 9.149610 9.897355 8.435923 9.813868 8.516556 7.288322 8.607643 10.288983 9.739840 5.002403 3.901959 10.082531 2.784874 10.265168 8.967703 11.515750 11.932040 10.657402 2.115434 1.087327 8.400230 10.553200 9.945384 8.639241 7.645927 9.746388 10.374249 11.319711 5.490182 4.901376 3.770986 4.517372 9.493587 3.525703 2.458467 10.786994 8.279434 12.222362 12.931106 11.559928 3.073270 1.851094 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2525957 0.1338845 0.1125362 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= 688 RedAO= T EigKep= 1.37D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 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= 700 699 699 700 700 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28693255100 -1165.28693255 1 1.160425008140e+03 -7.205714588509e+03 2.635241247766e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4953476932 LenY= 4952967850 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 5.0726 244.42 0.0035 0.000 92 93 0.69411 -1165.10051732 2 Singlet-A 5.2336 236.90 0.1039 0.000 91 93 0.67980 92 93 -0.11059 3 Singlet-A 5.5504 223.38 0.1576 0.000 89 94 0.16143 89 95 0.13212 92 94 0.61186 92 95 0.23551 4 Singlet-A 5.6783 218.35 0.0726 0.000 85 94 0.12623 85 95 0.17572 89 93 -0.22660 89 94 -0.27815 89 95 -0.29970 90 93 0.10675 90 94 0.11101 90 95 0.11643 91 94 0.30674 92 94 0.24913 92 95 -0.10434 5 Singlet-A 5.7331 216.26 0.0231 0.000 88 93 -0.11387 89 93 0.27219 89 95 0.10308 90 93 -0.12668 91 94 0.59623 6 Singlet-A 5.7882 214.20 0.0383 0.000 88 93 -0.11439 89 93 0.14516 89 94 -0.18196 89 95 -0.12378 92 95 0.46218 92 96 -0.11997 92 97 -0.32043 92 98 0.12642 7 Singlet-A 5.8407 212.28 0.0823 0.000 84 93 -0.19474 88 93 0.48654 89 93 -0.21755 89 95 0.10949 90 93 0.12095 91 94 0.15144 92 94 -0.14926 92 95 0.16383 92 97 -0.15116 8 Singlet-A 5.8997 210.15 0.0407 0.000 84 93 -0.15750 88 93 0.23732 89 93 0.20738 89 94 -0.12042 90 93 -0.23035 91 95 0.11018 92 95 0.22561 92 96 0.16267 92 97 0.38083 92 98 -0.12966 9 Singlet-A 5.9275 209.17 0.0238 0.000 84 93 0.11785 88 93 -0.18202 89 93 -0.16809 90 93 0.40726 92 94 -0.11148 92 95 0.32661 92 96 0.12764 92 97 0.28006 10 Singlet-A 5.9929 206.89 0.0143 0.000 84 93 -0.11952 86 93 0.19397 89 93 0.41389 90 93 0.47949 92 95 -0.11277 PT58273.900S Wed Jan 12 08:44:40 2022 GINC-BELVIS10 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF2390 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2869326 RMSD=2.082e-09 PG=C01 [X(C18H23N3O4)] 0 0.2089061894 -1.9928848232 0.1626287462 0 -2.3375106176 2.8784487803 0.3264003642 0 -0.9349316433 -2.7570942131 -1.6194835392 0 0.7897613649 0.0190308478 -2.0877392374 0 -0.5703812932 0.5427332649 -0.3464104841 0 1.2628964195 1.9376581255 -0.9299643517 0 3.1029136414 3.1789560995 -0.8964256296 0 -1.4745051205 -0.5692038685 -0.6979135409 0 -2.3453747627 -0.2596810793 -1.924622856 0 -0.7576834878 1.1351778281 0.9936155328 0 -0.7063518098 -1.8906709566 -0.8048260831 0 0.478982642 0.7641770933 -1.1664314629 0 -3.6260789995 -1.0952902121 -1.9754279299 0 -2.0813067611 1.7998658739 1.1345530735 0 1.0521537305 -3.1808697976 0.1647344256 0 2.1002866531 -2.9805892815 1.2411969372 0 -3.1650169299 1.5441301136 1.9151373536 0 3.0559413332 -4.1826738876 1.324588468 0 0.8512413449 3.2477564287 -0.7013584601 0 2.6318873216 1.9672834999 -1.0553892165 0 -4.1562619297 2.527506645 1.5784646764 0 -3.6065000463 3.3052220038 0.6114107808 0 1.9968839355 3.9874295241 -0.6854987382 0 4.1430855421 -3.9711714773 2.3389129773 0 4.357582509 -4.7376635482 3.4075010545 0 -2.1353013046 -0.6916926298 0.1649377033 0 -2.6067691351 0.8005302155 -1.8658137665 0 -1.7565664498 -0.4006198075 -2.8332842383 0 0.0567967543 1.8266134391 1.1987787804 0 -0.6952586119 0.3319497994 1.7315784185 0 -3.40880828 -2.1629107905 -2.0439013826 0 -4.2385885996 -0.9263174306 -1.0834565632 0 -4.2241916534 -0.8174967744 -2.8478526828 0 1.5012535077 -3.2854887756 -0.8256169298 0 0.4228107869 -4.0529359761 0.3596162311 0 1.6062252457 -2.8331762266 2.2070532289 0 2.6660052366 -2.0690521759 1.0206307276 0 -3.2480587417 0.749062788 2.6402655733 0 3.5131181339 -4.3360469719 0.3380889362 0 2.4932813062 -5.0918233414 1.5623628011 0 -0.1868313865 3.5136533596 -0.600406914 0 3.1999216772 1.0708181716 -1.2477203144 0 -5.1445146407 2.6334910687 1.9988387326 0 -3.9565822794 4.1550667884 0.0478284338 0 2.0926234165 5.0529494248 -0.5436313679 0 4.7879209126 -3.1096403282 2.1658930303 0 5.1617983102 -4.5276256885 4.105981911 0 3.7372163449 -5.6050321249 3.61986229 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF2390/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF2390 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1332 A 1182 A 1182 1703 1332 92 92 2244.8105301799 48 48 48 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 -0.0515964473 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.499177 0.000000 2.251290 6.124789 0.000000 3.073980 4.876902 3.301621 0.000000 2.701068 3.005160 3.555626 2.270788 0.000000 4.213529 3.927655 5.229396 2.290290 2.376396 0.000000 6.020367 5.584248 7.215518 4.093291 4.554699 2.219822 0.000000 2.366701 3.698690 2.434604 2.721128 1.475601 3.719082 5.919533 0.000000 3.726254 3.861998 2.884360 3.151724 2.507035 4.340192 6.524206 1.535915 0.000000 3.377812 2.445409 4.691427 3.624240 1.477072 2.902908 4.759569 2.505997 3.603125 0.000000 1.335707 5.165739 1.211035 2.744300 2.479937 4.306936 6.341925 1.532242 2.569138 3.520339 0.000000 3.072578 3.825092 3.821487 1.225004 1.350051 1.430907 3.576182 2.411126 3.098408 2.516503 2.929845 0.000000 4.481526 4.769636 3.182855 4.555653 3.830680 5.847551 8.044425 2.556967 1.530042 4.692323 3.244649 4.578605 0.000000 4.535931 1.371894 5.446538 4.668787 2.461002 3.932545 5.736105 3.055918 3.697299 1.487835 4.389961 3.594755 4.521087 0.000000 1.456839 6.944876 2.703984 3.921970 4.093789 5.238521 6.766023 3.734831 4.943881 4.752980 2.386839 4.202847 5.551198 5.963795 0.000000 2.390855 7.406701 4.176840 4.668727 4.697528 5.440985 6.596567 4.728009 6.098333 5.016854 3.640241 4.737993 6.833176 6.352153 1.515740 0.000000 5.192795 2.233665 5.997279 5.830027 3.584624 5.277867 7.061480 3.761920 4.320799 2.609923 5.024052 4.835610 4.723941 1.359831 6.570697 6.975006 0.000000 3.775041 8.941206 5.160126 5.868038 6.186431 6.764354 7.689519 6.137803 7.424383 6.552314 4.893111 6.108783 8.066687 7.887852 2.522704 1.537933 8.476164 0.000000 5.350083 3.370581 6.331793 3.514328 3.076386 1.392149 2.261153 4.469709 4.900699 3.150328 5.370311 2.554023 6.366451 3.750573 6.489816 6.642735 5.087113 8.011021 0.000000 4.799723 5.237793 5.946440 2.873128 3.575824 1.375044 1.309689 4.839836 5.521601 4.047223 5.107880 2.468764 7.027658 5.199815 5.521571 5.480726 6.527418 6.608032 2.221632 0.000000 6.441523 2.235773 6.966409 6.648056 4.528025 6.000618 7.697084 4.686505 4.829011 3.719000 6.091161 5.668269 5.102539 2.243203 7.855685 8.342498 1.436295 9.854281 5.549004 7.302740 0.000000 6.544361 1.368832 6.990411 6.116500 4.215066 5.287446 6.877917 4.612040 4.553069 3.601517 6.116689 5.129211 5.104569 2.205899 7.998247 8.513253 2.235186 10.048151 4.647378 6.594375 1.357303 0.000000 6.299234 4.587020 7.413263 4.378540 4.309497 2.190905 1.386153 5.728316 6.199080 4.306089 6.470996 3.595091 7.688671 4.972893 7.280105 7.230224 6.275208 8.480132 1.363769 2.149660 6.717002 5.791830 0.000000 4.911985 9.641869 6.552034 6.838256 7.057129 7.341343 7.916672 7.235539 8.605406 7.204316 6.142363 6.938056 9.340458 8.573122 3.860763 2.521758 9.165506 1.501822 8.496612 7.005016 10.568362 10.769691 8.780238 0.000000 5.939236 10.598237 7.563328 8.096490 8.139980 8.541113 9.097848 8.260976 9.665066 8.153714 7.175827 8.138467 10.294739 9.453300 4.885182 3.588254 9.913505 2.518096 9.640751 8.237216 11.340794 11.659020 9.922338 1.332441 0.000000 2.681122 3.579507 2.981766 3.759744 2.057731 4.433965 6.599039 1.093694 2.144068 2.433515 2.102353 3.275146 2.639408 2.674123 4.044239 4.933314 3.020334 6.362448 5.018881 5.593339 4.055316 4.282416 6.300189 7.409406 8.309130 0.000000 4.454860 3.032499 3.938580 3.492336 2.553805 4.140433 6.260759 2.126543 1.093542 3.421614 3.461191 3.164225 2.155259 3.205773 5.776018 6.790195 3.893607 8.190072 4.393485 5.427856 4.152882 3.661910 5.722158 9.274125 10.343193 2.563779 0.000000 3.920955 4.590577 2.775134 2.686211 2.912300 4.267004 6.338717 2.160506 1.091890 4.242830 2.727241 3.022057 2.171074 4.548772 4.960526 6.175189 5.321024 7.399464 4.965523 5.293997 5.813432 5.387155 6.160872 8.620114 9.753982 3.036033 1.761137 0.000000 3.960469 2.756830 5.471426 3.821753 2.104593 2.449195 3.936692 3.417933 4.458553 1.087912 4.291274 2.627019 5.672449 2.139235 5.209114 5.223681 3.312559 6.717308 2.502261 3.425223 4.287806 3.993874 3.461729 7.184147 8.152604 3.495138 4.187978 4.950393 0.000000 2.946858 3.340086 4.563908 4.109792 2.092382 3.673756 5.425676 2.705870 4.054716 1.092548 3.372464 3.156600 4.936458 2.105314 4.224731 4.362163 2.757314 5.883789 4.100338 4.638039 4.101519 4.309344 5.143192 6.503482 7.351252 2.361341 4.100570 4.743522 1.755985 0.000000 4.240936 5.672858 2.579389 4.731889 4.273014 6.315089 8.500280 2.844840 2.183438 5.208873 2.985413 4.944969 1.091654 5.250565 5.080797 6.466111 5.429141 7.564334 7.016107 7.384150 5.973294 6.081960 8.300208 8.916836 9.831783 2.943684 3.075218 2.541397 6.200137 5.276545 0.000000 4.740306 4.480853 3.814868 5.214074 4.019589 6.204213 8.413436 2.813598 2.176287 4.547603 3.672099 5.011999 1.095141 4.123773 5.884976 7.057293 4.030786 8.343423 6.593577 7.455009 4.361365 4.601960 7.948861 9.551765 10.420615 2.457103 2.501384 3.081994 5.589057 4.697110 1.772048 0.000000 5.486063 5.224506 4.011254 5.139774 4.632253 6.432520 8.571241 3.499238 2.166441 5.530506 4.207239 5.239152 1.093633 5.225141 6.519282 7.835708 5.420812 9.040687 6.847900 7.614049 5.548509 5.417089 8.152599 10.337288 11.320071 3.668269 2.489672 2.502633 6.457043 5.894556 1.766728 1.767807 0.000000 2.077887 7.352372 2.616185 3.608188 4.379109 5.229624 6.660284 4.031086 5.015962 5.287220 2.611412 4.190583 5.692853 6.522104 1.092443 2.173367 7.253346 2.800960 6.566677 5.377987 8.460379 8.461186 7.291133 4.178958 5.309116 4.575315 5.886715 4.792347 5.684912 4.944671 5.181998 6.211116 6.554475 0.000000 2.080474 7.460869 2.727546 4.764988 4.754480 6.185142 7.814145 4.105431 5.222009 5.358362 2.703021 5.053371 5.531149 6.412988 1.092955 2.177392 6.827833 2.807380 7.389813 6.566986 8.108990 8.392928 8.259386 4.214824 5.024030 4.228451 6.138976 5.318243 5.950400 4.728592 4.902081 5.795416 6.507730 1.776736 0.000000 2.615007 7.191145 4.594089 5.219860 4.759680 5.720106 6.929458 4.801594 6.269670 4.775807 3.912511 5.058856 6.920289 6.017743 2.144517 1.094854 6.481572 2.168309 6.782817 5.894059 7.895461 8.209660 7.418904 2.783537 3.555012 4.770242 6.895026 6.529219 5.013081 3.942198 6.608361 6.973193 7.975512 3.068011 2.510240 0.000000 2.603710 7.070707 4.517782 4.188358 4.377719 4.671966 5.604247 4.727237 6.087879 4.689293 3.838868 4.194460 7.036683 6.125233 2.138507 1.095257 6.917807 2.170677 5.875974 4.539056 8.245172 8.270103 6.327683 2.745486 3.959807 5.067729 6.660947 6.098809 4.692112 4.191462 6.804669 7.307971 8.000398 2.498999 3.066701 1.764828 0.000000 5.060392 3.273737 5.982404 6.260269 4.016561 5.874352 7.664686 4.003344 4.761366 3.010400 5.029625 5.327477 4.984894 2.175469 6.329649 6.668770 1.079277 8.111316 5.849289 7.050936 2.261662 3.283090 7.004081 8.774989 9.409495 3.072662 4.551775 5.788443 3.763120 2.741621 5.517866 4.201685 5.790197 7.130632 6.460328 6.048486 6.748418 0.000000 4.054505 9.288646 5.109827 5.680494 6.398906 6.784603 7.626766 6.335518 7.487227 6.971640 5.008996 6.122242 8.174534 8.341545 2.724120 2.156145 9.036650 1.098051 8.104327 6.515391 10.366595 10.447615 8.522145 2.129152 3.208692 6.724280 8.288223 7.301696 7.117958 6.437580 7.636063 8.586967 9.077245 2.550585 3.103323 3.063966 2.514504 8.767661 0.000000 4.096467 9.401563 5.227595 6.507385 6.691612 7.559044 8.650034 6.426995 7.676019 7.047538 5.107701 6.767308 8.120025 8.282829 2.771634 2.171382 8.727925 1.095297 8.795983 7.530128 10.112906 10.422188 9.366543 2.140267 2.646806 6.537410 8.513680 7.706511 7.343937 6.293865 7.511214 8.346848 9.101885 3.154269 2.610122 2.510773 3.075785 8.260800 1.763551 0.000000 5.573221 2.426495 6.396909 3.921515 3.006325 2.166583 3.319951 4.282211 4.544327 2.919576 5.433085 2.885015 5.912822 3.088072 6.851070 7.127244 4.367674 8.570568 1.076331 3.247067 4.634258 3.634017 2.236139 9.132929 10.237151 4.697576 3.849466 4.771933 2.478412 3.977423 6.684923 6.030208 6.333258 7.009186 7.651574 7.167924 6.475573 5.245573 8.728585 9.269024 0.000000 4.507941 6.033949 5.646958 2.760573 3.912342 2.145798 2.139407 4.984198 5.742712 4.548667 4.921945 2.739370 7.198324 5.839359 4.968379 4.880349 7.123211 5.851212 3.248672 1.078566 8.013907 7.401102 3.204686 6.259006 7.533241 5.793673 5.845747 5.407949 4.054111 4.959292 7.400420 7.703698 7.825830 4.694790 6.045555 5.451284 3.910149 7.536339 5.643321 6.809850 4.225702 0.000000 7.309866 3.276633 7.737652 7.664930 5.549248 7.079335 8.757863 5.567647 5.621315 4.743385 6.930070 6.718407 5.657230 3.290162 8.693068 9.196688 2.261001 10.684671 6.604353 8.381203 1.079162 2.177537 7.748444 11.401611 12.108183 4.845142 4.973473 6.635769 5.323982 5.016413 6.508602 4.795152 6.020526 9.336922 8.853839 8.689090 9.169243 2.749371 11.237756 10.872301 5.666515 9.089098 0.000000 7.427098 2.080565 7.725818 6.647949 4.966964 5.754645 7.188942 5.388467 5.096720 4.499688 6.916788 5.713737 5.636404 3.200719 8.883528 9.435432 3.306117 10.969208 4.949713 7.029325 2.243139 1.078155 6.000803 11.699976 12.629069 5.178982 4.091080 5.821955 4.780543 5.299761 6.677741 5.213425 5.760466 9.268913 9.308470 9.189267 9.140277 4.338617 11.312811 11.375391 3.878485 7.899784 2.744598 0.000000 7.327413 5.011137 8.445136 5.424210 5.241425 3.246959 2.158009 6.660091 7.058825 5.082943 7.491085 4.624423 8.517890 5.551626 8.329474 8.229424 6.782340 9.471798 2.196504 3.173962 7.066097 6.071959 1.079178 9.692689 10.798036 7.167868 6.474220 7.056925 4.194023 5.936051 9.197021 8.725095 8.926014 8.364137 9.301682 8.366231 7.314273 7.561979 9.536692 10.368807 2.751103 4.192758 8.043264 6.144014 0.000000 5.121288 9.487503 6.870546 6.623236 6.954344 6.890962 7.194685 7.339836 8.702787 7.081415 6.363811 6.684145 9.591848 8.506069 4.238592 2.845188 9.217900 2.204302 8.008437 6.387511 10.588716 10.678632 8.141789 1.089947 2.092186 7.601401 9.285771 8.669537 6.905465 6.488330 9.263101 9.838854 10.564551 4.447723 4.817326 3.193950 2.626209 8.927015 2.543632 3.091710 8.733189 5.625898 11.474526 11.564104 9.012992 0.000000 6.819537 11.197089 8.549026 8.840191 8.853825 9.075356 9.415651 9.098738 10.532863 8.763243 8.093501 8.816478 11.224583 10.066236 5.851185 4.469135 10.535743 3.505678 10.106829 8.673180 11.957821 12.265749 10.270401 2.114226 1.085705 9.137498 11.153575 10.632467 8.653856 7.972351 10.810561 11.325501 12.256332 6.266032 6.059587 4.372549 4.668293 10.035809 4.117264 3.729517 10.743375 7.990849 12.725633 13.228856 11.082696 2.431956 0.000000 6.119562 10.941602 7.575649 8.537815 8.490096 9.149610 9.897355 8.435923 9.813868 8.516556 7.288322 8.607643 10.288983 9.739840 5.002403 3.901959 10.082531 2.784874 10.265168 8.967703 11.515750 11.932040 10.657402 2.115434 1.087327 8.400230 10.553200 9.945384 8.639241 7.645927 9.746388 10.374249 11.319711 5.490182 4.901376 3.770986 4.517372 9.493587 3.525703 2.458467 10.786994 8.279434 12.222362 12.931106 11.559928 3.073270 1.851094 0.000000 C18H23N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2525957 0.1338845 0.1125362 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= 1182 RedAO= T EigKep= 3.13D-06 NBF= 1182 NBsUse= 1180 1.00D-06 EigRej= 9.57D-07 NBFU= 1180 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= 1292 1291 1291 1292 1292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29334259544 -1165.36616319236 -0.072820596921 -1165.36619162412 -0.000028431763 -1165.36648848396 -0.000296859836 -1165.36652687391 -0.000038389956 -1165.36653247144 -0.000005597528 -1165.36653285451 -0.000000383068 -1165.36653288928 -0.000000034767 -1165.36653289191 -0.000000002633 -1165.36653289224 -0.000000000336 -1165.36653289205 0.000000000196 -1165.36653289 11 1.160068365458e+03 -7.205781173184e+03 2.635584874783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4954521600 LenX= 4950923584 LenY= 4949148028 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. PT47514.100S Wed Jan 12 09:13:02 2022 GINC-BELVIS10 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF2390 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3665329 RMSD=2.737e-09 Dipole=-2.210141,0.1395972,2.4889214 Quadrupole=3.1481199,1.862736,-5.0108559,-17.906307,-0.0420579,-4.4181212 PG=C01 [X(C18H23N3O4)] 0 0.2089061894 -1.9928848232 0.1626287462 0 -2.3375106176 2.8784487803 0.3264003642 0 -0.9349316433 -2.7570942131 -1.6194835392 0 0.7897613649 0.0190308478 -2.0877392374 0 -0.5703812932 0.5427332649 -0.3464104841 0 1.2628964195 1.9376581255 -0.9299643517 0 3.1029136414 3.1789560995 -0.8964256296 0 -1.4745051205 -0.5692038685 -0.6979135409 0 -2.3453747627 -0.2596810793 -1.924622856 0 -0.7576834878 1.1351778281 0.9936155328 0 -0.7063518098 -1.8906709566 -0.8048260831 0 0.478982642 0.7641770933 -1.1664314629 0 -3.6260789995 -1.0952902121 -1.9754279299 0 -2.0813067611 1.7998658739 1.1345530735 0 1.0521537305 -3.1808697976 0.1647344256 0 2.1002866531 -2.9805892815 1.2411969372 0 -3.1650169299 1.5441301136 1.9151373536 0 3.0559413332 -4.1826738876 1.324588468 0 0.8512413449 3.2477564287 -0.7013584601 0 2.6318873216 1.9672834999 -1.0553892165 0 -4.1562619297 2.527506645 1.5784646764 0 -3.6065000463 3.3052220038 0.6114107808 0 1.9968839355 3.9874295241 -0.6854987382 0 4.1430855421 -3.9711714773 2.3389129773 0 4.357582509 -4.7376635482 3.4075010545 0 -2.1353013046 -0.6916926298 0.1649377033 0 -2.6067691351 0.8005302155 -1.8658137665 0 -1.7565664498 -0.4006198075 -2.8332842383 0 0.0567967543 1.8266134391 1.1987787804 0 -0.6952586119 0.3319497994 1.7315784185 0 -3.40880828 -2.1629107905 -2.0439013826 0 -4.2385885996 -0.9263174306 -1.0834565632 0 -4.2241916534 -0.8174967744 -2.8478526828 0 1.5012535077 -3.2854887756 -0.8256169298 0 0.4228107869 -4.0529359761 0.3596162311 0 1.6062252457 -2.8331762266 2.2070532289 0 2.6660052366 -2.0690521759 1.0206307276 0 -3.2480587417 0.749062788 2.6402655733 0 3.5131181339 -4.3360469719 0.3380889362 0 2.4932813062 -5.0918233414 1.5623628011 0 -0.1868313865 3.5136533596 -0.600406914 0 3.1999216772 1.0708181716 -1.2477203144 0 -5.1445146407 2.6334910687 1.9988387326 0 -3.9565822794 4.1550667884 0.0478284338 0 2.0926234165 5.0529494248 -0.5436313679 0 4.7879209126 -3.1096403282 2.1658930303 0 5.1617983102 -4.5276256885 4.105981911 0 3.7372163449 -5.6050321249 3.61986229