Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization pefurazoate CONF1632 octanol EM64L-G16RevC.01 11-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-3048747/Gau-21800.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048747/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF1632/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 CONF1632 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 1.3214 1.4352 1.351 1.3488 1.2036 1.2134 1.4606 1.4648 1.3485 1.4118 1.3801 1.3657 1.2966 1.372 1.5262 1.5255 1.0957 1.5198 1.0907 1.0911 1.4824 1.0893 1.0922 1.0905 1.0921 1.0895 1.355 1.5113 1.0927 1.09 1.5289 1.0933 1.0941 1.4279 1.0786 1.4954 1.0946 1.0937 1.3566 1.0755 1.0787 1.3519 1.0778 1.0782 1.0787 1.3275 1.0877 1.0834 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.6858 107.7335 116.5858 115.6726 124.0841 129.5596 123.3039 106.7535 105.8106 114.0403 111.3266 105.8905 112.2996 106.9163 105.6924 113.1337 110.8739 107.114 110.1004 109.029 106.3002 113.1419 109.8127 108.7082 111.1847 107.7167 105.9717 124.7574 111.0608 124.0518 123.6011 119.076 117.3175 109.8861 111.9058 112.3923 107.2699 107.1024 108.0386 118.4549 109.7161 131.8269 108.808 108.0577 110.5269 111.4628 109.9544 108.0169 114.8698 106.6884 109.2442 109.296 110.1248 106.2166 106.3892 126.1405 127.4702 111.2567 109.5762 110.032 108.8215 110.2365 106.8055 105.185 123.3185 131.4462 111.5947 122.1059 126.287 105.8942 127.5621 126.5434 110.2647 116.685 133.0489 110.6406 121.8916 127.4652 125.4012 115.793 118.7988 121.4506 121.9345 116.6148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4.2978 -179.7133 -150.2855 88.5428 -29.4559 179.127 -0.4142 0.5017 -179.8706 128.4862 -103.1841 11.2115 -72.1456 56.1841 170.5797 -68.5476 166.5831 51.0652 133.9998 9.1305 -106.3874 -7.1278 172.0184 150.5099 -30.3438 138.5342 -40.6522 -33.3869 147.4267 -173.6141 4.0716 -0.6599 177.0259 174.7464 -6.4609 1.2434 -179.9639 -1.2662 -179.9975 0.8264 -178.6305 -55.6185 68.6372 -175.786 176.5487 -59.1955 56.3812 61.0629 -174.6814 -59.1046 39.9357 -144.0417 169.1923 -14.7851 -74.5831 101.4395 -174.0704 -55.0109 66.7686 61.2528 -179.6876 -57.9081 -55.0021 64.0574 -174.1631 -68.6367 110.7836 55.4861 -125.0935 171.1831 -9.3966 0.1756 -179.9344 -179.2831 0.6069 -60.1707 178.5502 64.1276 58.8918 -62.3873 -176.8099 178.6484 57.3693 -57.0533 179.6473 59.2663 -57.881 -60.5079 179.1111 61.9638 55.8149 -64.5661 178.2866 0.1267 179.9387 -179.7614 0.0506 118.0281 -60.9989 -121.1466 59.8264 -4.3255 176.6475 -0.0818 179.3373 -177.5017 1.9173 -0.3864 -179.9312 179.7991 0.2543 -179.261 0.7958 -0.2607 179.7961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2307.7712842386 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= 2.39D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.72D-07 NBFU= 687 Berny optimization. local minimum Step number 21 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00363 0.00394 0.00484 0.00558 0.00680 0.00873 0.00983 0.01034 0.01379 0.01663 0.01744 0.01861 0.01940 0.02083 0.02098 0.02219 0.02288 0.02333 0.02414 0.02466 0.02510 0.02587 0.02640 0.02675 0.03046 0.03051 0.03520 0.03592 0.03664 0.04104 0.04198 0.04301 0.04879 0.04949 0.04960 0.05472 0.05498 0.05520 0.05640 0.05682 0.05831 0.06181 0.06707 0.07372 0.08008 0.08395 0.08444 0.09505 0.10116 0.11328 0.12214 0.12285 0.12927 0.13757 0.14001 0.15314 0.15900 0.15974 0.15997 0.16000 0.16000 0.16001 0.16002 0.16003 0.16006 0.16013 0.16040 0.19140 0.20660 0.21452 0.21865 0.22015 0.22127 0.22244 0.22950 0.23346 0.23532 0.24061 0.24185 0.24303 0.24736 0.25650 0.25856 0.26339 0.27546 0.28902 0.29544 0.30305 0.30465 0.31807 0.32940 0.33118 0.34165 0.34247 0.34347 0.34375 0.34421 0.34459 0.34551 0.34590 0.34640 0.34727 0.34767 0.34821 0.34920 0.35085 0.35168 0.35487 0.35606 0.35668 0.36151 0.36161 0.36187 0.36210 0.36257 0.36430 0.36718 0.37982 0.39467 0.39635 0.43047 0.44376 0.46726 0.47007 0.47606 0.48472 0.50824 0.53263 0.54509 0.56124 0.57756 0.59071 0.60606 0.61742 0.69228 0.98289 1.04980 -8.36610837e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 2.51823 2.75450 2.59141 2.58440 2.29090 2.31326 2.78908 2.79854 2.55801 2.70169 2.63157 2.60080 2.47425 2.62082 2.89786 2.89534 2.06754 2.88916 2.06303 2.06463 2.80927 2.05571 2.06407 2.06635 2.06828 2.06380 2.57058 2.86478 2.06401 2.06423 2.90732 2.06969 2.07054 2.71324 2.03958 2.83524 2.07036 2.07002 2.57645 2.03363 2.03759 2.56563 2.03923 2.03737 2.03943 2.51828 2.06009 2.05165 2.05472 2.06206 1.87182 2.02725 2.03620 2.17317 2.26240 2.15062 1.86399 1.84597 1.98407 1.94286 1.84400 1.96569 1.87928 1.83612 1.96651 1.91107 1.86699 1.92993 1.92113 1.86443 1.96736 1.90683 1.88352 1.93879 1.89237 1.87164 2.17086 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0.00020 0.00013 0.00025 0.00026 0.00026 -0.00018 -0.00018 -0.00017 -0.00023 0.00012 0.00021 0.00056 -0.00032 -0.00065 -0.00015 -0.00048 0.00003 0.00025 -0.00011 0.00011 -0.00004 -0.00001 0.00011 0.00013 -0.00006 -0.00009 -0.00001 0.00001 0.00023 0.00028 0.00023 0.00031 0.00036 0.00031 0.00032 0.00037 0.00031 -0.00009 -0.00000 -0.00009 0.00000 -0.00002 0.00007 -0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00028 -0.00028 -0.00028 -0.00028 -0.00029 -0.00029 -0.00008 -0.00007 -0.00008 -0.00007 0.00004 0.00013 0.00015 0.00009 0.00017 0.00020 0.00008 0.00017 0.00019 0.00011 0.00009 0.00010 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00004 -0.00000 0.00003 -0.00001 0.00011 0.00010 0.00016 0.00015 0.00012 0.00012 0.00008 0.00005 -0.00018 -0.00021 0.00002 -0.00003 0.00006 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 2.51815 2.75451 2.59139 2.58437 2.29094 2.31325 2.78908 2.79851 2.55797 2.70178 2.63154 2.60075 2.47430 2.62077 2.89788 2.89537 2.06752 2.88914 2.06304 2.06464 2.80928 2.05571 2.06408 2.06636 2.06828 2.06379 2.57060 2.86477 2.06401 2.06424 2.90730 2.06971 2.07053 2.71324 2.03958 2.83524 2.07036 2.07002 2.57649 2.03363 2.03759 2.56565 2.03923 2.03737 2.03943 2.51829 2.06009 2.05165 2.05472 2.06208 1.87184 2.02732 2.03621 2.17321 2.26227 2.15069 1.86403 1.84596 1.98416 1.94280 1.84397 1.96561 1.87939 1.83609 1.96661 1.91103 1.86692 1.92994 1.92113 1.86444 1.96743 1.90681 1.88351 1.93876 1.89235 1.87165 2.17088 1.94214 2.16892 2.16163 2.07513 2.04642 1.92164 1.94567 1.94836 1.88390 1.88126 1.88049 2.05205 1.91391 2.31690 1.87099 1.88909 1.89263 1.95079 1.95673 1.90142 1.96899 1.87544 1.90936 1.91806 1.92166 1.86705 1.86182 2.19599 2.22536 1.96595 1.89170 1.91381 1.89944 1.92442 1.86544 1.83805 2.13175 2.31310 1.94580 2.12063 2.21654 1.85378 2.22458 2.20481 1.92340 2.02462 2.33516 1.93068 2.12327 2.22918 2.18617 2.01928 2.07773 2.12333 2.12105 2.03879 0.14135 -3.05201 2.90098 0.79406 -1.26622 3.11333 -0.00427 0.00724 -3.13778 2.23803 -1.80308 0.18097 -1.21117 1.03090 3.01496 -1.20709 2.91166 0.88214 2.26909 0.10466 -1.92487 -0.10595 3.03213 2.69952 -0.44558 2.37571 -0.76255 -0.63019 2.51473 -3.03456 0.08466 -0.01145 3.10777 3.05357 -0.10856 0.02104 -3.14109 -0.02116 -3.14083 0.01356 -3.11858 -0.99773 1.15784 -3.11115 3.05510 -1.07252 0.94168 1.03875 -3.08887 -1.07467 0.58725 -2.60604 2.83922 -0.35407 -1.40173 1.68817 -3.08439 -0.99405 1.11004 1.05377 -3.13908 -1.03499 -1.00217 1.08816 -3.09094 -1.17724 1.93358 0.96946 -2.20291 3.02183 -0.15053 -0.00009 3.13592 -3.11272 0.02329 -1.07630 3.09006 1.06904 0.99105 -1.12578 3.13639 3.13182 1.01498 -1.00603 3.13888 1.03620 -0.99427 -1.05185 3.12866 1.09818 1.00042 -1.10226 -3.13274 0.00443 3.14130 -3.13146 0.00541 2.12042 -1.01967 -2.06454 1.07856 -0.02368 3.11942 -0.00097 3.13046 -3.11686 0.01457 -0.00720 3.13866 3.13904 0.00172 3.13735 0.00095 -0.00580 3.14099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.000979 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.954510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.3326 1.4576 1.3713 1.3676 1.2123 1.2241 1.4759 1.4809 1.3536 1.4297 1.3926 1.3763 1.3093 1.3869 1.5335 1.5321 1.0941 1.5289 1.0917 1.0926 1.4866 1.0878 1.0923 1.0935 1.0945 1.0921 1.3603 1.516 1.0922 1.0923 1.5385 1.0952 1.0957 1.4358 1.0793 1.5003 1.0956 1.0954 1.3634 1.0762 1.0782 1.3577 1.0791 1.0781 1.0792 1.3326 1.0902 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 48 118.1473 107.2476 116.1527 116.6655 124.5132 129.6257 123.2214 106.7989 105.766 113.6789 111.3177 105.6532 112.6255 107.675 105.2017 112.6728 109.4965 106.9708 110.5766 110.0729 106.824 112.7212 109.2535 107.9178 111.0846 108.4248 107.2369 124.381 111.2791 124.2682 123.8513 118.8954 117.2529 110.1035 111.4777 111.6322 107.9389 107.7885 107.7442 117.5712 109.6591 132.751 107.1968 108.2362 108.4426 111.7724 112.1131 108.9431 112.8122 107.4586 109.3962 109.9 110.1004 106.9744 106.6743 125.821 127.5039 112.6412 108.3833 109.6539 108.8301 110.2608 106.8839 105.3138 122.1391 132.5308 111.4873 121.5009 126.9998 106.2148 127.4592 126.3254 110.2025 116.0008 133.7963 110.6195 121.6539 127.724 125.2579 115.6966 119.0454 121.6581 121.5269 116.8144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8.1163 -174.855 166.2105 45.4945 -72.5514 178.3755 -0.25 0.419 -179.7803 128.2359 -103.2975 10.3848 -69.4118 59.0548 172.7371 -69.1759 166.8112 50.5276 130.0193 6.0064 -110.2772 -6.0571 173.7218 154.6588 -25.5623 136.1366 -43.6537 -36.0984 144.1114 -173.8693 4.8363 -0.6499 178.0558 174.9586 -6.2194 1.1993 -179.9787 -1.209 -179.9513 0.7779 -178.6821 -57.1788 66.3232 -178.2687 175.0268 -61.4712 53.9369 59.4979 -177.0001 -61.592 33.6526 -149.3147 162.6804 -20.2868 -80.3119 96.7208 -176.7222 -56.9552 63.5997 60.3778 -179.8553 -59.3004 -57.4185 62.3485 -177.0966 -67.435 110.8022 55.5619 -126.2009 173.155 -8.6079 -0.0007 179.679 -178.3414 1.3384 -61.6695 177.0399 61.2426 56.7782 -64.5124 179.6903 179.4355 58.1448 -57.6525 179.8384 59.365 -56.9736 -60.2672 179.2594 62.9208 57.3199 -63.1535 -179.4921 0.2516 179.9831 -179.4211 0.3104 121.4851 -58.4283 -118.2985 61.7881 -1.3638 178.7228 -0.0598 179.3591 -178.5724 0.8465 -0.414 179.8341 179.8506 0.0986 179.758 0.0561 -0.3312 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0550283736 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 5.443772 0.000000 2.237871 6.239956 0.000000 3.014939 5.043086 3.247026 0.000000 2.684696 3.059329 3.535288 2.258713 0.000000 4.160325 3.991090 5.168866 2.265105 2.357785 0.000000 5.981892 5.571312 7.142181 4.044595 4.529393 2.202239 0.000000 2.349895 3.826149 2.414906 2.674180 1.460611 3.672837 5.862301 0.000000 3.686347 4.204934 2.825889 3.109107 2.505807 4.308490 6.458948 1.526236 0.000000 3.219798 2.435452 4.597400 3.563490 1.464827 2.890657 4.749118 2.488806 3.664370 0.000000 1.321411 5.234941 1.203561 2.684078 2.465999 4.249237 6.278854 1.525482 2.534441 3.423222 0.000000 3.027579 3.946315 3.778809 1.213401 1.348485 1.411843 3.540302 2.378735 3.080867 2.485574 2.886530 0.000000 4.887388 3.403289 4.324923 4.059551 3.002751 4.592765 6.643745 2.542003 1.519794 3.819275 3.896789 3.700526 0.000000 4.393282 1.351039 5.419146 4.688418 2.459701 3.944205 5.724072 3.091583 3.883773 1.482422 4.343941 3.616370 3.512245 0.000000 1.435152 6.846426 2.731798 3.886499 4.064744 5.177843 6.722149 3.713366 4.908509 4.542916 2.384151 4.159077 6.222072 5.762803 0.000000 2.396260 7.261662 4.089188 5.073475 4.842623 5.898930 7.255212 4.676875 6.042052 4.880014 3.585653 5.089910 7.212651 6.055364 1.511260 0.000000 4.976390 2.212809 5.894647 5.798696 3.545543 5.274481 7.055794 3.744209 4.467684 2.590892 4.908735 4.818833 4.030295 1.355003 6.277039 6.412259 0.000000 2.956905 6.888201 5.057633 5.135116 4.751607 5.369716 6.413265 5.035929 6.507815 4.485809 4.278004 4.905611 7.490972 5.740933 2.562188 1.528879 6.225626 0.000000 5.257547 3.389435 6.259009 3.499258 3.016491 1.380077 2.243885 4.402415 4.882444 3.133592 5.291672 2.525822 4.730897 3.751156 6.384398 6.984443 5.096404 6.331896 0.000000 4.785429 5.268896 5.886828 2.824223 3.574164 1.365698 1.296639 4.799286 5.460768 4.039238 5.061878 2.444555 5.875911 5.200493 5.505706 6.164189 6.517568 5.491714 2.203708 0.000000 6.280022 2.215876 6.965950 6.705077 4.514420 6.021766 7.688612 4.729546 5.089029 3.696838 6.055266 5.704577 4.234956 2.228668 7.625044 7.829676 1.427949 7.625667 5.567690 7.306554 0.000000 6.455430 1.348800 7.096255 6.264682 4.235614 5.330760 6.854878 4.718804 4.909516 3.576251 6.166263 5.222643 3.856527 2.180520 7.860640 8.213615 2.219033 7.908786 4.660390 6.608497 1.351924 0.000000 6.222805 4.562105 7.335658 4.347538 4.260168 2.173863 1.372046 5.661057 6.158502 4.295176 6.393960 3.559813 6.040779 4.963034 7.190404 7.706747 6.284198 6.879673 1.356572 2.129135 6.718870 5.765415 0.000000 4.316957 7.748646 6.382763 6.595147 6.000549 6.610970 7.473336 6.297923 7.802960 5.469717 5.618408 6.267852 8.698061 6.558592 3.869041 2.496274 6.851032 1.495381 7.427503 6.698524 8.236020 8.654919 7.893700 0.000000 5.459337 8.799683 7.505719 7.482712 7.082580 7.369582 7.898295 7.489971 8.985376 6.549261 6.777914 7.193717 9.884962 7.675283 4.875063 3.548995 8.027063 2.509693 8.168500 7.241580 9.381207 9.741487 8.445279 1.327543 0.000000 2.686357 3.619713 2.958563 3.722398 2.051885 4.409029 6.574335 1.095673 2.122042 2.440528 2.105171 3.257717 2.756528 2.674057 4.026979 4.722753 2.958881 5.098490 4.957569 5.588457 4.019918 4.291789 6.250049 6.183977 7.447156 0.000000 3.945771 4.840177 2.873396 2.607410 2.850784 4.117927 6.137177 2.169145 1.090666 4.220198 2.788533 2.924975 2.153750 4.647666 5.027396 6.313014 5.404979 6.772593 4.814041 5.112894 6.010226 5.665712 5.976975 8.161277 9.267471 3.042036 0.000000 3.970162 5.014739 2.627769 3.926312 3.406827 5.338476 7.495899 2.121347 1.091141 4.449945 2.708509 4.044282 2.140498 4.581056 5.039254 6.182931 4.904639 6.871001 5.959742 6.447957 5.520801 5.544676 7.237313 8.121418 9.346707 2.399147 1.745902 0.000000 3.788443 2.724841 5.366229 3.756936 2.100951 2.451196 3.941297 3.398422 4.518237 1.089310 4.184840 2.596972 4.616588 2.133373 4.968206 5.190419 3.310143 4.492764 2.522092 3.421950 4.270641 3.955713 3.481259 5.409363 6.331757 3.504635 4.906855 5.392537 0.000000 2.721011 3.313632 4.408459 3.990315 2.089255 3.648021 5.417979 2.678261 4.084452 1.092215 3.223540 3.094958 4.478343 2.091875 3.921513 4.018481 2.723775 3.657486 4.083585 4.621999 4.061380 4.267271 5.139039 4.546250 5.701517 2.400190 4.710005 4.677751 1.741920 0.000000 5.783537 4.278202 4.882280 4.759855 4.031619 5.432076 7.392290 3.476562 2.150925 4.905057 4.677421 4.571665 1.090509 4.536330 7.050708 8.126240 4.955441 8.491693 5.529253 6.658120 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1.076152 3.247930 4.614922 3.598396 2.236202 6.693606 7.496406 4.656701 4.687517 5.692937 2.502506 3.977096 4.933548 4.515622 3.183729 6.983330 7.537971 7.908257 6.849666 5.244311 4.982448 6.356102 0.000000 4.451818 6.036090 5.723999 2.737664 3.934229 2.146526 2.139196 4.986928 5.700753 4.544004 4.941299 2.739349 6.370381 5.835703 4.862478 4.544597 7.117872 3.161252 3.249519 1.078248 8.011106 7.401206 3.205324 3.656792 3.960847 5.827466 5.229141 6.582275 4.028884 4.949873 7.106660 7.026635 5.798308 4.722000 5.948516 5.261475 5.066489 7.527816 2.570005 2.923890 4.226080 0.000000 7.246154 3.275944 7.723026 7.704963 5.541682 7.077200 8.736459 5.611815 5.853168 4.742038 6.913701 6.734727 4.889465 3.290377 8.620275 9.126245 2.260668 9.273595 6.587979 8.373736 1.079114 2.177961 7.720699 10.056717 11.272971 4.826705 6.797411 6.191385 5.331371 5.017643 5.490600 3.930951 4.862398 9.275895 8.762106 10.156513 8.635598 2.749196 8.332433 9.906024 5.649191 9.085664 0.000000 7.427262 2.079778 7.922750 6.788153 5.008108 5.760441 7.121268 5.538660 5.492266 4.498332 7.040243 5.790740 4.224555 3.200088 8.877251 9.307224 3.305444 9.018327 4.901887 7.011572 2.243157 1.078130 5.908018 9.764627 10.801445 5.238866 6.107205 6.191005 4.753470 5.297025 4.698283 3.763104 3.646135 9.325072 9.325307 10.399300 9.031883 4.338074 7.951538 9.477740 3.833941 7.902622 2.744596 0.000000 7.220005 4.912570 8.511997 5.431904 5.228622 3.247288 2.158490 6.656864 7.107640 5.081513 7.487878 4.624127 6.827621 5.521141 8.181501 7.875181 6.774545 6.676389 2.196394 3.174533 7.022570 5.977483 1.079219 6.784964 7.180702 7.152464 6.926248 8.194761 4.209103 5.949565 7.485429 7.256487 5.806732 8.353683 9.141766 8.791511 7.923526 7.586461 5.748311 6.884335 2.751885 4.193214 8.005774 6.009546 0.000000 4.535208 7.543692 6.661159 5.644043 5.591056 5.172330 5.306608 6.361783 7.744171 5.314222 5.810244 5.324945 8.594903 6.684464 4.263670 2.846282 7.502653 2.204058 6.023988 4.722416 8.773224 8.742968 6.068300 1.090152 2.091635 6.648835 7.761574 8.339433 4.827239 4.857676 9.590805 8.793124 8.286620 4.807296 4.956305 3.177233 2.642332 7.380412 2.547644 3.094048 6.730819 4.296623 9.697931 9.568933 6.837093 0.000000 6.388099 9.419341 8.246714 6.785843 7.372220 6.347677 5.752319 8.201076 9.412322 7.339851 7.556468 6.730244 10.317196 8.751231 5.867704 4.488326 9.714964 3.504852 7.210623 5.410444 10.912335 10.701216 6.867627 2.115016 1.085685 8.689552 9.190175 10.049210 6.728750 7.071604 11.224557 10.692027 9.921813 6.036214 6.636039 4.395503 4.705596 9.699175 4.105052 3.732540 8.122979 4.751354 11.888932 11.417830 7.534835 2.431889 0.000000 5.629505 9.154701 7.146634 5.643937 6.722652 5.710539 5.358531 7.401611 8.438158 7.060239 6.625802 5.891438 9.475091 8.534264 5.010486 3.923337 9.578436 2.783288 6.801903 4.741328 10.767798 10.487018 6.590662 2.115052 1.087310 8.064090 8.055907 9.029250 6.598286 6.887711 10.282714 9.991683 9.147256 4.869611 5.880794 3.811666 4.550275 9.616330 3.507088 2.460542 7.743251 3.823327 11.781636 11.180361 7.408366 3.072613 1.850941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774796 0.1724459 0.1362828 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= 712 712 712 712 712 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 2300.5401722533 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 -0.0554288341 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 2307.5348074095 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 -0.0558021067 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 2312.5109693999 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 -0.0562128441 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 2313.1472402880 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 -0.0563855306 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 2316.3163785503 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 -0.0565896584 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 2332.8256912140 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 -0.0581068922 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 2327.9606765450 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 -0.0575384647 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 2406.6581949052 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 -0.0632734463 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 2322.4627657756 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 -0.0573977193 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 2327.3716174206 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 -0.0575397465 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 2348.7876308316 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 -0.0597517149 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 2333.4035944715 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 -0.0583805780 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 2329.6278427518 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 -0.0578582251 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 2331.3989845308 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 -0.0580438509 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 2332.8362068393 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 -0.0582502658 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 2332.5411413725 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 -0.0582232429 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 2332.3634523561 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 -0.0582295049 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 2332.5044776214 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 -0.0582440127 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 2332.5386195115 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 -0.0582526899 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 2332.5901490832 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 -0.0582590494 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= 1.62D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.79D-07 NBFU= 687 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60342681184 -1164.82623759510 -0.222810783259 -1165.20153779531 -0.375300200219 -1165.27161707114 -0.070079275822 -1165.28496247410 -0.013345402964 -1165.28568191175 -0.000719437648 -1165.28574942188 -0.000067510135 -1165.28575604579 -0.000006623908 -1165.28575644919 -0.000000403400 -1165.28575655101 -0.000000101820 -1165.28575655413 -0.000000003118 -1165.28575655495 -0.000000000822 -1165.28575655511 -0.000000000161 -1165.28575655514 -0.000000000026 -1165.28575656 14 1.161091164902e+03 -7.331779351999e+03 2.697683961549e+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. -4.80998615e-01 -2.21574239e+00 2.48596343e+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 0.002243025 0.002218506 0.011557314 0.011280055 0.012681279 -0.006660296 -0.002383287 -0.005721518 -0.013776202 0.005221581 -0.004044308 -0.016871708 0.000067242 0.001323444 -0.000224873 -0.002080558 -0.001403177 0.000164416 0.013830032 0.006638345 0.003379002 -0.006952000 -0.003319718 -0.000811446 -0.001717497 0.000544984 -0.003826656 0.001897971 -0.001365420 0.009158069 -0.004990542 0.004924540 0.002359104 -0.003071109 0.001417875 0.006496406 -0.002927179 0.003481099 0.000920703 0.006241425 -0.011156238 0.000068111 0.006339132 -0.009174339 -0.003975911 -0.000793175 -0.002689217 -0.000529743 -0.003200256 -0.007141569 0.002019569 0.001009000 0.002296666 0.000949579 -0.008468039 0.006145739 0.004346570 0.007607829 -0.011513652 -0.008156077 -0.006464500 -0.003133890 0.003017246 -0.010980152 0.009886107 0.003512804 -0.002332621 0.010359563 0.007353961 -0.001924285 0.000626102 0.000786748 0.003560951 -0.001671532 0.002426039 0.001306706 -0.000360896 -0.000332366 0.002389499 -0.000437144 0.000351007 0.000218224 -0.001808714 -0.000538739 -0.000637262 0.000988298 -0.000887667 -0.000172494 -0.001084818 -0.001426075 -0.001114115 0.000908866 -0.001889486 -0.000408746 -0.000779937 0.001789570 0.001739646 0.000589558 0.001600654 0.000386752 0.002098068 -0.000158858 -0.002058915 0.001462839 -0.000822509 0.001145436 -0.001313952 -0.000275198 -0.001631600 0.000544576 0.000470755 0.000241692 -0.000486796 -0.000206263 -0.001540719 0.001121367 -0.000675815 0.001190352 0.000133905 -0.000805156 -0.000741503 -0.001591278 -0.000266461 -0.001412030 -0.000539238 -0.000489438 -0.000818677 0.000109806 0.000315402 0.000697616 0.000244512 -0.000451681 0.000097897 0.000539958 0.000289905 -0.001656644 -0.000405297 0.000401448 0.000279436 -0.000983513 0.001444939 0.001486404 0.000840158 -0.001120698 0.016871708 0.004497864 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29225479994 -1165.29225619009 -0.000001390155 -1165.29225619817 -0.000000008079 -1165.29225620950 -0.000000011332 -1165.29225621092 -0.000000001418 -1165.29225621078 0.000000000138 -1165.29225621098 -0.000000000193 -1165.29225621 7 1.160439711542e+03 -7.381189512631e+03 2.722922944624e+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) PT272684S Tue Jan 11 18:45:38 2022 -2.00072960e+00 -8.96683421e-01 2.62092408e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2922562 8.209E-9 1.304E-5 0.0749879,10.834046,-10.9090339,-12.6309003,-7.9939902,-3.874847 C01 [X(C18H23N3O4)] -2.910342 -0.5363592 1.7083417 -0.000002048 0.000017291 -0.000008266 -0.000020622 -0.000007195 0.000001593 0.000008120 -0.000004402 -0.000028161 0.000005368 -0.000012410 -0.000001964 0.000029600 -0.000039328 0.000032038 0.000033897 -0.000009085 0.000044575 0.000009627 0.000026693 0.000033248 -0.000029349 0.000031250 -0.000012933 0.000005489 0.000011925 0.000005480 -0.000000918 0.000005610 -0.000014207 0.000004147 -0.000017176 0.000013441 -0.000036144 0.000032547 -0.000033723 0.000003572 0.000005215 -0.000010085 0.000010231 0.000019544 0.000006421 0.000001730 0.000005757 -0.000001161 -0.000005004 0.000008211 0.000008913 -0.000014803 -0.000008228 -0.000003591 -0.000006520 -0.000008291 -0.000002809 -0.000032204 0.000000595 -0.000021927 -0.000022789 -0.000023513 -0.000016722 -0.000017839 -0.000009438 -0.000001598 0.000027794 0.000007468 -0.000004209 0.000024004 -0.000009514 0.000007601 -0.000001791 -0.000002562 0.000004675 0.000000070 -0.000000509 0.000004008 0.000014914 -0.000010304 0.000004671 0.000011564 -0.000000339 -0.000000881 0.000002231 -0.000001472 -0.000005683 0.000002831 0.000004105 0.000000929 -0.000002562 0.000000294 -0.000001929 0.000004892 0.000002637 -0.000005212 0.000004186 0.000002120 -0.000001477 0.000000898 -0.000001077 -0.000002476 0.000005186 0.000001111 0.000000140 -0.000002589 0.000000539 -0.000003206 0.000005281 -0.000003736 -0.000005173 -0.000000816 -0.000003417 -0.000002853 -0.000001876 -0.000001166 -0.000008382 0.000001219 0.000002111 0.000000283 0.000000225 0.000000491 0.000000788 0.000000406 -0.000002715 0.000011979 0.000002837 0.000000975 0.000006159 -0.000002870 -0.000000914 -0.000006796 -0.000005537 -0.000001453 -0.000000947 -0.000005400 -0.000000305 0.000005709 -0.000005813 -0.000003492 0.000002489 -0.000002673 -0.000002501 0.000007084 -0.000000154 -0.000001946 0.000004145 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-CIBELES2-338 PAULAPLA Optimization pefurazoate CONF1632 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 CONF1632 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/CONF1632/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 1.3326 1.4576 1.3713 1.3676 1.2123 1.2241 1.4759 1.4809 1.3536 1.4297 1.3926 1.3763 1.3093 1.3869 1.5335 1.5321 1.0941 1.5289 1.0917 1.0926 1.4866 1.0878 1.0923 1.0935 1.0945 1.0921 1.3603 1.516 1.0922 1.0923 1.5385 1.0952 1.0957 1.4358 1.0793 1.5003 1.0956 1.0954 1.3634 1.0762 1.0782 1.3577 1.0791 1.0781 1.0792 1.3326 1.0902 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 48 118.1473 107.2476 116.1527 116.6655 124.5132 129.6257 123.2214 106.7989 105.766 113.6789 111.3177 105.6532 112.6255 107.675 105.2017 112.6728 109.4965 106.9708 110.5766 110.0729 106.824 112.7212 109.2535 107.9178 111.0846 108.4248 107.2369 124.381 111.2791 124.2682 123.8513 118.8954 117.2529 110.1035 111.4777 111.6322 107.9389 107.7885 107.7442 117.5712 109.6591 132.751 107.1968 108.2362 108.4426 111.7724 112.1131 108.9431 112.8122 107.4586 109.3962 109.9 110.1004 106.9744 106.6743 125.821 127.5039 112.6412 108.3833 109.6539 108.8301 110.2608 106.8839 105.3138 122.1391 132.5308 111.4873 121.5009 126.9998 106.2148 127.4592 126.3254 110.2025 116.0008 133.7963 110.6195 121.6539 127.724 125.2579 115.6966 119.0454 121.6581 121.5269 116.8144 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8.1163 -174.855 166.2105 45.4945 -72.5514 178.3755 -0.25 0.419 -179.7803 128.2359 -103.2975 10.3848 -69.4118 59.0548 172.7371 -69.1759 166.8112 50.5276 130.0193 6.0064 -110.2772 -6.0571 173.7218 154.6588 -25.5623 136.1366 -43.6537 -36.0984 144.1114 -173.8693 4.8363 -0.6499 178.0558 174.9586 -6.2194 1.1993 -179.9787 -1.209 -179.9513 0.7779 -178.6821 -57.1788 66.3232 -178.2687 175.0268 -61.4712 53.9369 59.4979 -177.0001 -61.592 33.6526 -149.3147 162.6804 -20.2868 -80.3119 96.7208 -176.7222 -56.9552 63.5997 60.3778 -179.8553 -59.3004 -57.4185 62.3485 -177.0966 -67.435 110.8022 55.5619 -126.2009 173.155 -8.6079 -0.0007 179.679 -178.3414 1.3384 -61.6695 177.0399 61.2426 56.7782 -64.5124 179.6903 179.4355 58.1448 -57.6525 179.8384 59.365 -56.9736 -60.2672 179.2594 62.9208 57.3199 -63.1535 -179.4921 0.2516 179.9831 -179.4211 0.3104 121.4851 -58.4283 -118.2985 61.7881 -1.3638 178.7228 -0.0598 179.3591 -178.5724 0.8465 -0.414 179.8341 179.8506 0.0986 179.758 0.0561 -0.3312 179.9668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 0.00197 0.00215 0.00243 0.00284 0.00288 0.00385 0.00414 0.00559 0.00667 0.00820 0.01043 0.01117 0.01238 0.01369 0.01487 0.01863 0.01942 0.02058 0.02251 0.02303 0.02552 0.02684 0.03116 0.03729 0.03750 0.03798 0.03836 0.03878 0.03949 0.04144 0.04345 0.04460 0.04515 0.04540 0.04575 0.04617 0.04974 0.05188 0.05473 0.05534 0.05914 0.05993 0.06396 0.06435 0.06719 0.07138 0.07159 0.07892 0.08310 0.08818 0.08997 0.09491 0.09958 0.10219 0.10384 0.10402 0.10623 0.10697 0.11049 0.11364 0.11679 0.12124 0.12544 0.13353 0.13493 0.13972 0.14387 0.15669 0.15891 0.16437 0.17507 0.17840 0.18482 0.20099 0.20323 0.20671 0.21543 0.21810 0.22025 0.22316 0.22982 0.23435 0.23769 0.24207 0.24304 0.25383 0.25578 0.26779 0.28393 0.29101 0.30062 0.30490 0.31095 0.31472 0.31589 0.32304 0.32509 0.32694 0.32823 0.33045 0.33125 0.33325 0.33393 0.33446 0.33673 0.33793 0.33907 0.34121 0.34333 0.34387 0.34536 0.35019 0.35079 0.35278 0.35442 0.35553 0.36887 0.36958 0.37120 0.37344 0.37547 0.37582 0.37730 0.38278 0.39695 0.42388 0.42595 0.44497 0.45999 0.46442 0.47616 0.54334 0.55975 0.57806 0.61794 0.67720 0.78279 0.82515 Angle between quadratic step and forces= 73.43 degrees. 1 2 0.00047318 0.00000016 0.00000008 0.00000002 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 2.51823 2.75450 2.59141 2.58440 2.29090 2.31326 2.78908 2.79854 2.55801 2.70169 2.63157 2.60080 2.47425 2.62082 2.89786 2.89534 2.06754 2.88916 2.06303 2.06463 2.80927 2.05571 2.06407 2.06635 2.06828 2.06380 2.57058 2.86478 2.06401 2.06423 2.90732 2.06969 2.07054 2.71324 2.03958 2.83524 2.07036 2.07002 2.57645 2.03363 2.03759 2.56563 2.03923 2.03737 2.03943 2.51828 2.06009 2.05165 2.05472 2.06206 1.87182 2.02725 2.03620 2.17317 2.26240 2.15062 1.86399 1.84597 1.98407 1.94286 1.84400 1.96569 1.87928 1.83612 1.96651 1.91107 1.86699 1.92993 1.92113 1.86443 1.96736 1.90683 1.88352 1.93879 1.89237 1.87164 2.17086 1.94219 2.16889 2.16161 2.07512 2.04645 1.92167 1.94565 1.94835 1.88389 1.88126 1.88049 2.05200 1.91391 2.31694 1.87094 1.88908 1.89268 1.95080 1.95674 1.90142 1.96894 1.87551 1.90932 1.91812 1.92161 1.86706 1.86182 2.19599 2.22536 1.96596 1.89165 1.91382 1.89944 1.92441 1.86548 1.83807 2.13173 2.31310 1.94582 2.12059 2.21656 1.85380 2.22458 2.20479 1.92340 2.02460 2.33519 1.93067 2.12326 2.22921 2.18616 2.01929 2.07773 2.12333 2.12105 2.03880 0.14166 -3.05179 2.90092 0.79403 -1.26626 3.11324 -0.00436 0.00731 -3.13776 2.23814 -1.80288 0.18125 -1.21146 1.03070 3.01483 -1.20735 2.91140 0.88187 2.26927 0.10483 -1.92470 -0.10572 3.03202 2.69931 -0.44615 2.37603 -0.76190 -0.63004 2.51522 -3.03459 0.08441 -0.01134 3.10766 3.05360 -0.10855 0.02093 -3.14122 -0.02110 -3.14074 0.01358 -3.11859 -0.99796 1.15756 -3.11138 3.05479 -1.07287 0.94138 1.03843 -3.08923 -1.07498 0.58735 -2.60603 2.83931 -0.35407 -1.40171 1.68810 -3.08438 -0.99406 1.11002 1.05379 -3.13907 -1.03499 -1.00214 1.08819 -3.09092 -1.17696 1.93386 0.96974 -2.20262 3.02212 -0.15024 -0.00001 3.13599 -3.11264 0.02336 -1.07634 3.08993 1.06888 0.99097 -1.12595 3.13619 3.13174 1.01482 -1.00623 3.13877 1.03611 -0.99438 -1.05186 3.12867 1.09818 1.00042 -1.10224 -3.13273 0.00439 3.14130 -3.13149 0.00542 2.12031 -1.01977 -2.06470 1.07841 -0.02380 3.11930 -0.00104 3.13041 -3.11668 0.01477 -0.00723 3.13870 3.13898 0.00172 3.13737 0.00098 -0.00578 3.14101 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 -0.00000 -0.00003 -0.00005 0.00003 0.00000 0.00006 -0.00004 -0.00007 0.00014 -0.00002 -0.00006 0.00009 -0.00006 -0.00002 0.00009 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00006 -0.00000 0.00000 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00012 0.00002 0.00009 -0.00020 0.00009 0.00004 -0.00002 0.00010 -0.00011 -0.00004 -0.00011 0.00024 -0.00007 0.00015 -0.00008 -0.00007 0.00000 0.00000 -0.00002 0.00014 -0.00004 -0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00007 0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00007 -0.00000 -0.00007 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00005 0.00005 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00034 -0.00025 0.00012 0.00014 0.00013 -0.00001 0.00003 -0.00003 -0.00004 -0.00032 -0.00049 -0.00065 0.00042 0.00026 0.00010 0.00057 0.00055 0.00056 -0.00022 -0.00024 -0.00023 -0.00034 0.00000 0.00047 0.00081 -0.00084 -0.00116 -0.00012 -0.00044 0.00054 0.00083 -0.00009 0.00021 -0.00051 -0.00045 0.00008 0.00014 -0.00004 -0.00011 -0.00001 -0.00002 0.00036 0.00041 0.00031 0.00052 0.00058 0.00048 0.00052 0.00057 0.00047 0.00004 0.00013 -0.00001 0.00008 0.00018 0.00027 0.00019 0.00022 0.00021 0.00018 0.00021 0.00020 0.00020 0.00023 0.00022 -0.00069 -0.00074 -0.00067 -0.00072 -0.00069 -0.00074 -0.00002 -0.00005 0.00003 -0.00000 -0.00007 0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00005 0.00004 0.00003 -0.00015 -0.00016 -0.00014 -0.00024 -0.00025 -0.00023 -0.00022 -0.00023 -0.00021 -0.00000 -0.00000 0.00003 0.00003 0.00019 0.00016 0.00023 0.00020 0.00019 0.00016 0.00006 0.00006 -0.00028 -0.00028 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00006 -0.00002 -0.00003 -0.00004 -0.00000 -0.00003 -0.00005 0.00003 0.00000 0.00006 -0.00004 -0.00007 0.00014 -0.00002 -0.00006 0.00009 -0.00006 -0.00002 0.00009 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00004 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00006 -0.00000 0.00000 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00012 0.00002 0.00009 -0.00020 0.00009 0.00004 -0.00002 0.00010 -0.00011 -0.00004 -0.00011 0.00024 -0.00007 0.00015 -0.00008 -0.00007 0.00000 0.00000 -0.00002 0.00014 -0.00004 -0.00004 -0.00004 -0.00005 0.00002 0.00003 -0.00007 0.00004 0.00003 0.00002 -0.00005 -0.00003 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00007 -0.00000 -0.00007 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00004 0.00004 -0.00005 0.00005 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00003 0.00006 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00002 0.00000 0.00001 0.00004 -0.00005 0.00002 0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00034 -0.00025 0.00012 0.00014 0.00013 -0.00001 0.00003 -0.00003 -0.00004 -0.00032 -0.00049 -0.00065 0.00042 0.00026 0.00010 0.00057 0.00055 0.00056 -0.00022 -0.00024 -0.00023 -0.00034 0.00000 0.00047 0.00081 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0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2332.5901490832 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 -0.0582590494 PCM SMD-Coulomb. 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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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774796 0.1724459 0.1362828 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= 1.62D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.79D-07 NBFU= 687 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= 710 708 708 709 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29225621091 -1165.29225621 1 1.160439710812e+03 -7.381189525374e+03 2.722922958096e+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. 14879 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= 780000000 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= 5.47D-14 1.00D-09 XBig12= 2.29D+02 5.54D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.47D-14 1.00D-09 XBig12= 4.24D+01 9.63D-01. 144 vectors produced by pass 2 Test12= 5.47D-14 1.00D-09 XBig12= 3.81D-01 6.03D-02. 144 vectors produced by pass 3 Test12= 5.47D-14 1.00D-09 XBig12= 1.62D-03 3.80D-03. 144 vectors produced by pass 4 Test12= 5.47D-14 1.00D-09 XBig12= 3.73D-06 1.17D-04. 125 vectors produced by pass 5 Test12= 5.47D-14 1.00D-09 XBig12= 6.76D-09 4.69D-06. 39 vectors produced by pass 6 Test12= 5.47D-14 1.00D-09 XBig12= 8.75D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 5.47D-14 1.00D-09 XBig12= 1.03D-14 9.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 887 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.553 16.504 335.855 -19.883 -4.490 273.643 376.749 15.906 362.249 -29.452 -7.551 309.328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT174306.200S Tue Jan 11 20:29:31 2022 -2.00073045e+00 -8.96683533e-01 2.62092305e+00 3.59552551e+02 1.65039049e+01 3.35854852e+02 -1.98831591e+01 -4.49040401e+00 2.73643439e+02 -3.7463 -0.0007 0.0004 0.0008 7.6799 10.5055 20.5953 30.3048 39.3849 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 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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 11-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/CONF1632/ #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 CONF1632 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 2332.5901490832 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 -0.0582590494 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.470748 0.000000 2.251657 6.263637 0.000000 3.038225 4.988730 3.423888 0.000000 2.665386 3.053391 3.582324 2.275276 0.000000 4.129278 3.934290 5.297265 2.287747 2.376701 0.000000 5.931270 5.532281 7.288320 4.087066 4.559454 2.220042 0.000000 2.367528 3.834284 2.430806 2.717533 1.475919 3.717538 5.919160 0.000000 3.700132 4.197130 2.865882 3.099063 2.519488 4.348817 6.527273 1.533479 0.000000 3.243686 2.444917 4.630858 3.609481 1.480925 2.900673 4.757761 2.509633 3.685449 0.000000 1.332589 5.251346 1.212293 2.790892 2.483942 4.314105 6.348294 1.532145 2.550838 3.448165 0.000000 3.012381 3.895078 3.895385 1.224124 1.353642 1.429674 3.575315 2.409127 3.086558 2.509409 2.948996 0.000000 4.906941 3.379371 4.360902 4.040037 3.020648 4.632926 6.721860 2.548819 1.528876 3.830338 3.914281 3.701983 0.000000 4.447362 1.371315 5.440260 4.699641 2.470588 3.931742 5.717429 3.108756 3.894006 1.486602 4.369267 3.613256 3.498994 0.000000 1.457618 6.900764 2.724456 3.874133 4.055876 5.126276 6.629459 3.739276 4.914141 4.599988 2.394382 4.129863 6.242808 5.857882 0.000000 2.393628 7.252908 4.184799 4.455733 4.595931 5.149206 6.233179 4.713656 6.029706 4.827198 3.634082 4.524396 7.220087 6.208083 1.515975 0.000000 5.086804 2.232941 5.907905 5.830280 3.567232 5.274132 7.055736 3.766926 4.472484 2.608793 4.948500 4.831817 3.987066 1.360294 6.449519 6.877945 0.000000 2.923151 6.941554 4.760924 3.827827 4.332157 4.159232 4.876640 4.854747 6.083821 4.630715 4.060875 3.875466 7.155739 6.110408 2.544336 1.538487 7.029365 0.000000 5.250314 3.329768 6.394898 3.524314 3.059529 1.392565 2.261426 4.466025 4.949617 3.147957 5.368781 2.553957 4.798714 3.735756 6.363178 6.340180 5.080853 5.369141 0.000000 4.724148 5.224378 6.021229 2.860419 3.588685 1.376286 1.309315 4.841315 5.506748 4.045825 5.120626 2.468638 5.929521 5.193243 5.402062 5.142455 6.523977 3.847498 2.222887 0.000000 6.378504 2.235187 6.974386 6.695674 4.527882 5.999579 7.672517 4.744550 5.077407 3.717682 6.087758 5.690754 4.171021 2.243364 7.781645 8.249694 1.435785 8.302720 5.530448 7.294716 0.000000 6.517633 1.367608 7.115255 6.219348 4.243419 5.290323 6.828070 4.731890 4.895735 3.599871 6.192215 5.185904 3.805792 2.205218 7.961400 8.389218 2.234595 8.203255 4.610736 6.580231 1.357674 0.000000 6.197283 4.514614 7.480968 4.383271 4.300483 2.191110 1.386876 5.725536 6.234886 4.303995 6.470556 3.594519 6.123888 4.948816 7.139436 6.884608 6.267949 5.696850 1.363397 2.150465 6.684850 5.724380 0.000000 4.290853 7.707438 6.241578 5.076895 5.449286 4.884196 5.007400 6.165912 7.443214 5.463784 5.494418 4.971576 8.398071 6.913667 3.879533 2.528862 7.831194 1.500342 5.904092 4.292751 9.089735 8.971739 5.936815 0.000000 5.436614 8.768516 7.213161 5.802079 6.512890 5.598215 5.274216 7.265663 8.439433 6.627686 6.562837 5.838167 9.408383 8.081453 4.899482 3.606173 9.067432 2.516986 6.596944 4.722796 10.282393 10.069970 6.399501 1.332619 0.000000 2.741820 3.644957 2.936703 3.765776 2.060767 4.437383 6.609907 1.094093 2.137146 2.448885 2.103241 3.280144 2.758800 2.693313 4.110894 5.042331 2.988453 5.388445 5.000721 5.613597 4.052085 4.325105 6.291372 6.615031 7.809374 0.000000 3.913252 4.786102 2.962193 2.538450 2.823448 4.117986 6.173147 2.158901 1.091709 4.206402 2.802747 2.882564 2.168530 4.624101 4.971303 6.065753 5.386201 5.943596 4.844510 5.123338 5.970903 5.613217 6.021048 7.321203 8.187178 3.043256 0.000000 3.993953 5.040399 2.613135 3.913348 3.423628 5.376108 7.557708 2.126802 1.092556 4.482891 2.704534 4.049442 2.162809 4.618652 5.053921 6.337149 4.945236 6.615582 6.028322 6.485782 5.551491 5.570435 7.312410 8.033308 9.050738 2.431974 1.753839 0.000000 3.785704 2.725040 5.407817 3.791506 2.106888 2.443982 3.931651 3.414701 4.533792 1.087836 4.206997 2.610514 4.627927 2.134694 4.993779 4.921445 3.327623 4.438575 2.516596 3.412303 4.290276 3.975310 3.470660 5.028453 6.110394 3.509600 4.882393 5.417185 0.000000 2.765661 3.337166 4.405951 4.060227 2.093194 3.668970 5.431942 2.678288 4.087781 1.092259 3.229501 3.131196 4.469142 2.104620 4.020238 4.195175 2.759690 4.292371 4.103993 4.637201 4.101979 4.307214 5.152220 5.111629 6.372595 2.384400 4.686791 4.691098 1.755163 0.000000 5.808432 4.238949 4.937638 4.704039 4.038825 5.440933 7.440189 3.490969 2.163876 4.912614 4.706081 4.545849 1.093465 4.524104 7.070636 8.129306 4.923419 8.054918 5.563097 6.682119 4.902511 4.480814 6.832368 9.333493 10.291924 3.737885 2.509651 2.483876 5.671066 5.560137 0.000000 5.114394 3.104951 4.708535 4.808676 3.333059 5.196545 7.297161 2.796749 2.181907 3.762024 4.202468 4.305386 1.094488 3.094838 6.492924 7.446306 3.231194 7.524267 5.253120 6.544930 3.321287 3.228978 6.606875 8.720994 9.821038 2.558710 3.084672 2.536027 4.660160 4.282481 1.769405 0.000000 5.082956 2.716241 4.923252 3.786564 2.751686 3.906269 5.872405 2.849350 2.182027 3.477551 4.289044 3.257119 1.092114 3.154227 6.456795 7.250049 3.919500 6.972359 3.863504 5.219703 4.021137 3.336570 5.163806 8.104387 9.062354 3.180549 2.525034 3.079668 4.073519 4.326845 1.765796 1.766125 0.000000 2.077024 7.374961 2.570654 3.616101 4.375980 5.225035 6.666711 4.000238 4.914563 5.195600 2.577464 4.187574 6.341327 6.462410 1.092229 2.172436 7.150015 2.793217 6.551711 5.389839 8.410594 8.475388 7.283549 4.196003 4.998679 4.584114 4.750331 5.025856 5.565886 4.792475 7.056211 6.749809 6.567738 0.000000 2.079732 7.422322 2.828856 4.789196 4.731324 6.087432 7.671370 4.159356 5.291448 5.170946 2.763691 5.016990 6.632244 6.282692 1.092346 2.176726 6.665070 3.503475 7.268070 6.453405 8.018515 8.363315 8.113019 4.698548 5.726392 4.315446 5.482854 5.225414 5.691133 4.451435 7.431937 6.759945 6.988961 1.777866 0.000000 3.333797 8.347347 4.809926 5.317814 5.658568 6.123989 7.044046 5.687231 6.937949 5.920403 4.473165 5.520260 8.199568 7.290806 2.119901 1.095234 7.917160 2.171075 7.345642 5.978125 9.303504 9.475698 7.807931 2.785301 3.580180 6.016074 6.920197 7.158363 5.998775 5.259865 9.070332 8.442144 8.272540 2.503892 2.467412 0.000000 2.638587 7.005121 4.647593 5.021938 4.666081 5.385342 6.483705 4.843072 6.285893 4.564736 3.951410 4.839261 7.347150 5.861345 2.145216 1.095682 6.399959 2.173958 6.422573 5.495950 7.808305 8.066298 6.993714 2.765976 3.992437 4.951799 6.491825 6.598292 4.651002 3.765482 8.325163 7.422459 7.366832 3.068327 2.494381 1.760892 0.000000 4.912553 3.272996 5.770783 6.211831 3.975834 5.867002 7.677106 3.941660 4.812875 3.008968 4.868081 5.294895 4.582819 2.175726 6.163712 6.599107 1.079298 6.972405 5.853872 7.051534 2.261251 3.282645 7.019798 7.769842 9.059548 2.989815 5.783702 5.109512 3.793235 2.746378 5.522727 3.780900 4.698187 6.961131 6.221012 7.578572 6.021640 0.000000 2.557942 5.878554 4.507935 3.114792 3.362039 3.144471 4.090764 4.096984 5.342307 3.625765 3.608158 2.916784 6.277858 5.112298 2.768146 2.151838 6.114454 1.095588 4.321459 3.026174 7.333376 7.161266 4.752132 2.124248 3.195390 4.644781 5.250537 5.993479 3.384836 3.432694 7.209420 6.638546 6.009850 3.104796 3.774920 3.062002 2.506699 6.167741 0.000000 3.286304 7.429089 4.692706 3.576223 4.647948 4.283455 4.917796 5.077971 6.106394 5.234808 4.188583 3.946932 7.264635 6.707764 2.769286 2.168064 7.694628 1.095409 5.596018 3.822278 8.913884 8.721077 5.874660 2.142244 2.649751 5.777688 5.780774 6.617827 5.080387 5.033694 8.066114 7.770409 7.095773 2.570141 3.777850 2.520832 3.075701 7.703559 1.759926 0.000000 5.470004 2.384516 6.451634 3.938614 2.973093 2.166054 3.320317 4.274714 4.624460 2.913902 5.425149 2.884357 4.178636 3.071819 6.729751 6.855428 4.358206 6.066519 1.076152 3.247930 4.614922 3.598396 2.236202 6.693606 7.496406 4.656701 4.687517 5.692937 2.502506 3.977096 4.933548 4.515622 3.183729 6.983330 7.537971 7.908257 6.849666 5.244311 4.982448 6.356102 0.000000 4.451818 6.036090 5.723999 2.737664 3.934229 2.146526 2.139196 4.986928 5.700753 4.544004 4.941299 2.739349 6.370381 5.835703 4.862478 4.544597 7.117872 3.161252 3.249519 1.078248 8.011106 7.401206 3.205324 3.656792 3.960847 5.827466 5.229141 6.582275 4.028884 4.949873 7.106660 7.026635 5.798308 4.722000 5.948516 5.261475 5.066489 7.527816 2.570005 2.923890 4.226080 0.000000 7.246154 3.275944 7.723026 7.704963 5.541682 7.077200 8.736459 5.611815 5.853168 4.742038 6.913701 6.734727 4.889465 3.290377 8.620275 9.126245 2.260668 9.273595 6.587979 8.373736 1.079114 2.177961 7.720699 10.056717 11.272971 4.826705 6.797411 6.191385 5.331371 5.017643 5.490600 3.930951 4.862398 9.275895 8.762106 10.156513 8.635598 2.749196 8.332433 9.906024 5.649191 9.085664 0.000000 7.427262 2.079778 7.922750 6.788153 5.008108 5.760441 7.121268 5.538660 5.492266 4.498332 7.040243 5.790740 4.224555 3.200088 8.877251 9.307224 3.305444 9.018327 4.901887 7.011572 2.243157 1.078130 5.908018 9.764627 10.801445 5.238866 6.107205 6.191005 4.753470 5.297025 4.698283 3.763104 3.646135 9.325072 9.325307 10.399300 9.031883 4.338074 7.951538 9.477740 3.833941 7.902622 2.744596 0.000000 7.220005 4.912570 8.511997 5.431904 5.228622 3.247288 2.158490 6.656864 7.107640 5.081513 7.487878 4.624127 6.827621 5.521141 8.181501 7.875181 6.774545 6.676389 2.196394 3.174533 7.022570 5.977483 1.079219 6.784964 7.180702 7.152464 6.926248 8.194761 4.209103 5.949565 7.485429 7.256487 5.806732 8.353683 9.141766 8.791511 7.923526 7.586461 5.748311 6.884335 2.751885 4.193214 8.005774 6.009546 0.000000 4.535208 7.543692 6.661159 5.644043 5.591056 5.172330 5.306608 6.361783 7.744171 5.314222 5.810244 5.324945 8.594903 6.684464 4.263670 2.846282 7.502653 2.204058 6.023988 4.722416 8.773224 8.742968 6.068300 1.090152 2.091635 6.648835 7.761574 8.339433 4.827239 4.857676 9.590805 8.793124 8.286620 4.807296 4.956305 3.177233 2.642332 7.380412 2.547644 3.094048 6.730819 4.296623 9.697931 9.568933 6.837093 0.000000 6.388099 9.419341 8.246714 6.785843 7.372220 6.347677 5.752319 8.201076 9.412322 7.339851 7.556468 6.730244 10.317196 8.751231 5.867704 4.488326 9.714964 3.504852 7.210623 5.410444 10.912335 10.701216 6.867627 2.115016 1.085685 8.689552 9.190175 10.049210 6.728750 7.071604 11.224557 10.692027 9.921813 6.036214 6.636039 4.395503 4.705596 9.699175 4.105052 3.732540 8.122979 4.751354 11.888932 11.417830 7.534835 2.431889 0.000000 5.629505 9.154701 7.146634 5.643937 6.722652 5.710539 5.358531 7.401611 8.438158 7.060239 6.625802 5.891438 9.475091 8.534264 5.010486 3.923337 9.578436 2.783288 6.801903 4.741328 10.767798 10.487018 6.590662 2.115052 1.087310 8.064090 8.055907 9.029250 6.598286 6.887711 10.282714 9.991683 9.147256 4.869611 5.880794 3.811666 4.550275 9.616330 3.507088 2.460542 7.743251 3.823327 11.781636 11.180361 7.408366 3.072613 1.850941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774796 0.1724459 0.1362828 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= 1.62D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.79D-07 NBFU= 687 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29225621076 -1165.29225621 1 1.160439713303e+03 -7.381189531403e+03 2.722922961635e+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. PT1495.600S Tue Jan 11 20:30:30 2022 GINC-CIBELES2-338 PAULAPLA 11-Jan-2022 0 Wavefunction pefurazoate CONF1632 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2922562 RMSD=5.390e-09 Dipole=-2.9103425,-0.5363599,1.7083433 Quadrupole=0.0750003,10.8340393,-10.9090397,-12.6308924,-7.9939929,-3.874852 PG=C01 [X(C18H23N3O4)] 0 -0.2434383054 -2.3499320471 -0.7548226229 0 -2.2382684595 2.271560349 1.3879652651 0 -0.9975593013 -2.1540309365 -2.8673760864 0 1.1548655646 0.2023530201 -1.6274036816 0 -0.6329700718 0.2321114803 -0.220406609 0 1.4270269657 1.2491276809 0.3885270469 0 3.2808966007 1.8927955131 1.4265284714 0 -1.4719387373 -0.3908438678 -1.2627092644 0 -1.8206855385 0.5542188655 -2.4189056368 0 -1.1217429919 0.1072298744 1.1719456478 0 -0.8699654612 -1.7147754693 -1.7446874751 0 0.6444173355 0.5221527179 -0.5617351178 0 -2.5317269813 1.82337817 -1.9486744661 0 -2.3506071688 0.9053005825 1.4228662268 0 0.4831229819 -3.5726919581 -1.0735979906 0 1.3661618852 -3.8925228948 0.1164150898 0 -3.6434055783 0.5584648533 1.6653063884 0 2.4045349182 -2.793585478 0.4011282492 0 1.082840674 2.3543081326 1.1627028109 0 2.7723831138 1.0320597287 0.5810387496 0 -4.3822643188 1.7833037926 1.7891488822 0 -3.4859842699 2.7867545818 1.6073562452 0 2.235284136 2.7294866809 1.7871760115 0 3.2737406063 -3.1121914301 1.581805623 0 4.6023646005 -3.2115870242 1.5544010099 0 -2.4065622861 -0.665183992 -0.7644572921 0 -0.9128423948 0.8051400463 -2.9708917185 0 -2.4633312673 -0.0036880735 -3.1040511833 0 -0.3257383234 0.3882014861 1.8581072679 0 -1.35021229 -0.9451039134 1.3547717995 0 -2.8119044253 2.4378077033 -2.8086992421 0 -3.4435956501 1.5885429544 -1.3907748927 0 -1.8918173666 2.4271310263 -1.3015955207 0 1.0699824057 -3.395747902 -1.9776169558 0 -0.2429308578 -4.3644698839 -1.2714689662 0 1.8740907521 -4.8392443232 -0.0963396317 0 0.7400089078 -4.0570538131 1.0003725352 0 -4.023620642 -0.4488050593 1.74099602 0 1.8713033766 -1.8568026347 0.5971237291 0 3.0202658551 -2.6287882989 -0.4897349441 0 0.085781111 2.7591558721 1.1712564033 0 3.2892338684 0.2250350275 0.0868773607 0 -5.4378371175 1.8963236505 1.9827470222 0 -3.5602601903 3.8623210046 1.6054355254 0 2.3792236306 3.5550088556 2.4672550232 0 2.7503884333 -3.2717605693 2.5247112567 0 5.1750916913 -3.4418813686 2.4475194076 0 5.1649583603 -3.0609501233 0.6362295929 Gaussian 16 11-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/CONF1632/ #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 CONF1632 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 2332.5901490832 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 -0.0582590494 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.470748 0.000000 2.251657 6.263637 0.000000 3.038225 4.988730 3.423888 0.000000 2.665386 3.053391 3.582324 2.275276 0.000000 4.129278 3.934290 5.297265 2.287747 2.376701 0.000000 5.931270 5.532281 7.288320 4.087066 4.559454 2.220042 0.000000 2.367528 3.834284 2.430806 2.717533 1.475919 3.717538 5.919160 0.000000 3.700132 4.197130 2.865882 3.099063 2.519488 4.348817 6.527273 1.533479 0.000000 3.243686 2.444917 4.630858 3.609481 1.480925 2.900673 4.757761 2.509633 3.685449 0.000000 1.332589 5.251346 1.212293 2.790892 2.483942 4.314105 6.348294 1.532145 2.550838 3.448165 0.000000 3.012381 3.895078 3.895385 1.224124 1.353642 1.429674 3.575315 2.409127 3.086558 2.509409 2.948996 0.000000 4.906941 3.379371 4.360902 4.040037 3.020648 4.632926 6.721860 2.548819 1.528876 3.830338 3.914281 3.701983 0.000000 4.447362 1.371315 5.440260 4.699641 2.470588 3.931742 5.717429 3.108756 3.894006 1.486602 4.369267 3.613256 3.498994 0.000000 1.457618 6.900764 2.724456 3.874133 4.055876 5.126276 6.629459 3.739276 4.914141 4.599988 2.394382 4.129863 6.242808 5.857882 0.000000 2.393628 7.252908 4.184799 4.455733 4.595931 5.149206 6.233179 4.713656 6.029706 4.827198 3.634082 4.524396 7.220087 6.208083 1.515975 0.000000 5.086804 2.232941 5.907905 5.830280 3.567232 5.274132 7.055736 3.766926 4.472484 2.608793 4.948500 4.831817 3.987066 1.360294 6.449519 6.877945 0.000000 2.923151 6.941554 4.760924 3.827827 4.332157 4.159232 4.876640 4.854747 6.083821 4.630715 4.060875 3.875466 7.155739 6.110408 2.544336 1.538487 7.029365 0.000000 5.250314 3.329768 6.394898 3.524314 3.059529 1.392565 2.261426 4.466025 4.949617 3.147957 5.368781 2.553957 4.798714 3.735756 6.363178 6.340180 5.080853 5.369141 0.000000 4.724148 5.224378 6.021229 2.860419 3.588685 1.376286 1.309315 4.841315 5.506748 4.045825 5.120626 2.468638 5.929521 5.193243 5.402062 5.142455 6.523977 3.847498 2.222887 0.000000 6.378504 2.235187 6.974386 6.695674 4.527882 5.999579 7.672517 4.744550 5.077407 3.717682 6.087758 5.690754 4.171021 2.243364 7.781645 8.249694 1.435785 8.302720 5.530448 7.294716 0.000000 6.517633 1.367608 7.115255 6.219348 4.243419 5.290323 6.828070 4.731890 4.895735 3.599871 6.192215 5.185904 3.805792 2.205218 7.961400 8.389218 2.234595 8.203255 4.610736 6.580231 1.357674 0.000000 6.197283 4.514614 7.480968 4.383271 4.300483 2.191110 1.386876 5.725536 6.234886 4.303995 6.470556 3.594519 6.123888 4.948816 7.139436 6.884608 6.267949 5.696850 1.363397 2.150465 6.684850 5.724380 0.000000 4.290853 7.707438 6.241578 5.076895 5.449286 4.884196 5.007400 6.165912 7.443214 5.463784 5.494418 4.971576 8.398071 6.913667 3.879533 2.528862 7.831194 1.500342 5.904092 4.292751 9.089735 8.971739 5.936815 0.000000 5.436614 8.768516 7.213161 5.802079 6.512890 5.598215 5.274216 7.265663 8.439433 6.627686 6.562837 5.838167 9.408383 8.081453 4.899482 3.606173 9.067432 2.516986 6.596944 4.722796 10.282393 10.069970 6.399501 1.332619 0.000000 2.741820 3.644957 2.936703 3.765776 2.060767 4.437383 6.609907 1.094093 2.137146 2.448885 2.103241 3.280144 2.758800 2.693313 4.110894 5.042331 2.988453 5.388445 5.000721 5.613597 4.052085 4.325105 6.291372 6.615031 7.809374 0.000000 3.913252 4.786102 2.962193 2.538450 2.823448 4.117986 6.173147 2.158901 1.091709 4.206402 2.802747 2.882564 2.168530 4.624101 4.971303 6.065753 5.386201 5.943596 4.844510 5.123338 5.970903 5.613217 6.021048 7.321203 8.187178 3.043256 0.000000 3.993953 5.040399 2.613135 3.913348 3.423628 5.376108 7.557708 2.126802 1.092556 4.482891 2.704534 4.049442 2.162809 4.618652 5.053921 6.337149 4.945236 6.615582 6.028322 6.485782 5.551491 5.570435 7.312410 8.033308 9.050738 2.431974 1.753839 0.000000 3.785704 2.725040 5.407817 3.791506 2.106888 2.443982 3.931651 3.414701 4.533792 1.087836 4.206997 2.610514 4.627927 2.134694 4.993779 4.921445 3.327623 4.438575 2.516596 3.412303 4.290276 3.975310 3.470660 5.028453 6.110394 3.509600 4.882393 5.417185 0.000000 2.765661 3.337166 4.405951 4.060227 2.093194 3.668970 5.431942 2.678288 4.087781 1.092259 3.229501 3.131196 4.469142 2.104620 4.020238 4.195175 2.759690 4.292371 4.103993 4.637201 4.101979 4.307214 5.152220 5.111629 6.372595 2.384400 4.686791 4.691098 1.755163 0.000000 5.808432 4.238949 4.937638 4.704039 4.038825 5.440933 7.440189 3.490969 2.163876 4.912614 4.706081 4.545849 1.093465 4.524104 7.070636 8.129306 4.923419 8.054918 5.563097 6.682119 4.902511 4.480814 6.832368 9.333493 10.291924 3.737885 2.509651 2.483876 5.671066 5.560137 0.000000 5.114394 3.104951 4.708535 4.808676 3.333059 5.196545 7.297161 2.796749 2.181907 3.762024 4.202468 4.305386 1.094488 3.094838 6.492924 7.446306 3.231194 7.524267 5.253120 6.544930 3.321287 3.228978 6.606875 8.720994 9.821038 2.558710 3.084672 2.536027 4.660160 4.282481 1.769405 0.000000 5.082956 2.716241 4.923252 3.786564 2.751686 3.906269 5.872405 2.849350 2.182027 3.477551 4.289044 3.257119 1.092114 3.154227 6.456795 7.250049 3.919500 6.972359 3.863504 5.219703 4.021137 3.336570 5.163806 8.104387 9.062354 3.180549 2.525034 3.079668 4.073519 4.326845 1.765796 1.766125 0.000000 2.077024 7.374961 2.570654 3.616101 4.375980 5.225035 6.666711 4.000238 4.914563 5.195600 2.577464 4.187574 6.341327 6.462410 1.092229 2.172436 7.150015 2.793217 6.551711 5.389839 8.410594 8.475388 7.283549 4.196003 4.998679 4.584114 4.750331 5.025856 5.565886 4.792475 7.056211 6.749809 6.567738 0.000000 2.079732 7.422322 2.828856 4.789196 4.731324 6.087432 7.671370 4.159356 5.291448 5.170946 2.763691 5.016990 6.632244 6.282692 1.092346 2.176726 6.665070 3.503475 7.268070 6.453405 8.018515 8.363315 8.113019 4.698548 5.726392 4.315446 5.482854 5.225414 5.691133 4.451435 7.431937 6.759945 6.988961 1.777866 0.000000 3.333797 8.347347 4.809926 5.317814 5.658568 6.123989 7.044046 5.687231 6.937949 5.920403 4.473165 5.520260 8.199568 7.290806 2.119901 1.095234 7.917160 2.171075 7.345642 5.978125 9.303504 9.475698 7.807931 2.785301 3.580180 6.016074 6.920197 7.158363 5.998775 5.259865 9.070332 8.442144 8.272540 2.503892 2.467412 0.000000 2.638587 7.005121 4.647593 5.021938 4.666081 5.385342 6.483705 4.843072 6.285893 4.564736 3.951410 4.839261 7.347150 5.861345 2.145216 1.095682 6.399959 2.173958 6.422573 5.495950 7.808305 8.066298 6.993714 2.765976 3.992437 4.951799 6.491825 6.598292 4.651002 3.765482 8.325163 7.422459 7.366832 3.068327 2.494381 1.760892 0.000000 4.912553 3.272996 5.770783 6.211831 3.975834 5.867002 7.677106 3.941660 4.812875 3.008968 4.868081 5.294895 4.582819 2.175726 6.163712 6.599107 1.079298 6.972405 5.853872 7.051534 2.261251 3.282645 7.019798 7.769842 9.059548 2.989815 5.783702 5.109512 3.793235 2.746378 5.522727 3.780900 4.698187 6.961131 6.221012 7.578572 6.021640 0.000000 2.557942 5.878554 4.507935 3.114792 3.362039 3.144471 4.090764 4.096984 5.342307 3.625765 3.608158 2.916784 6.277858 5.112298 2.768146 2.151838 6.114454 1.095588 4.321459 3.026174 7.333376 7.161266 4.752132 2.124248 3.195390 4.644781 5.250537 5.993479 3.384836 3.432694 7.209420 6.638546 6.009850 3.104796 3.774920 3.062002 2.506699 6.167741 0.000000 3.286304 7.429089 4.692706 3.576223 4.647948 4.283455 4.917796 5.077971 6.106394 5.234808 4.188583 3.946932 7.264635 6.707764 2.769286 2.168064 7.694628 1.095409 5.596018 3.822278 8.913884 8.721077 5.874660 2.142244 2.649751 5.777688 5.780774 6.617827 5.080387 5.033694 8.066114 7.770409 7.095773 2.570141 3.777850 2.520832 3.075701 7.703559 1.759926 0.000000 5.470004 2.384516 6.451634 3.938614 2.973093 2.166054 3.320317 4.274714 4.624460 2.913902 5.425149 2.884357 4.178636 3.071819 6.729751 6.855428 4.358206 6.066519 1.076152 3.247930 4.614922 3.598396 2.236202 6.693606 7.496406 4.656701 4.687517 5.692937 2.502506 3.977096 4.933548 4.515622 3.183729 6.983330 7.537971 7.908257 6.849666 5.244311 4.982448 6.356102 0.000000 4.451818 6.036090 5.723999 2.737664 3.934229 2.146526 2.139196 4.986928 5.700753 4.544004 4.941299 2.739349 6.370381 5.835703 4.862478 4.544597 7.117872 3.161252 3.249519 1.078248 8.011106 7.401206 3.205324 3.656792 3.960847 5.827466 5.229141 6.582275 4.028884 4.949873 7.106660 7.026635 5.798308 4.722000 5.948516 5.261475 5.066489 7.527816 2.570005 2.923890 4.226080 0.000000 7.246154 3.275944 7.723026 7.704963 5.541682 7.077200 8.736459 5.611815 5.853168 4.742038 6.913701 6.734727 4.889465 3.290377 8.620275 9.126245 2.260668 9.273595 6.587979 8.373736 1.079114 2.177961 7.720699 10.056717 11.272971 4.826705 6.797411 6.191385 5.331371 5.017643 5.490600 3.930951 4.862398 9.275895 8.762106 10.156513 8.635598 2.749196 8.332433 9.906024 5.649191 9.085664 0.000000 7.427262 2.079778 7.922750 6.788153 5.008108 5.760441 7.121268 5.538660 5.492266 4.498332 7.040243 5.790740 4.224555 3.200088 8.877251 9.307224 3.305444 9.018327 4.901887 7.011572 2.243157 1.078130 5.908018 9.764627 10.801445 5.238866 6.107205 6.191005 4.753470 5.297025 4.698283 3.763104 3.646135 9.325072 9.325307 10.399300 9.031883 4.338074 7.951538 9.477740 3.833941 7.902622 2.744596 0.000000 7.220005 4.912570 8.511997 5.431904 5.228622 3.247288 2.158490 6.656864 7.107640 5.081513 7.487878 4.624127 6.827621 5.521141 8.181501 7.875181 6.774545 6.676389 2.196394 3.174533 7.022570 5.977483 1.079219 6.784964 7.180702 7.152464 6.926248 8.194761 4.209103 5.949565 7.485429 7.256487 5.806732 8.353683 9.141766 8.791511 7.923526 7.586461 5.748311 6.884335 2.751885 4.193214 8.005774 6.009546 0.000000 4.535208 7.543692 6.661159 5.644043 5.591056 5.172330 5.306608 6.361783 7.744171 5.314222 5.810244 5.324945 8.594903 6.684464 4.263670 2.846282 7.502653 2.204058 6.023988 4.722416 8.773224 8.742968 6.068300 1.090152 2.091635 6.648835 7.761574 8.339433 4.827239 4.857676 9.590805 8.793124 8.286620 4.807296 4.956305 3.177233 2.642332 7.380412 2.547644 3.094048 6.730819 4.296623 9.697931 9.568933 6.837093 0.000000 6.388099 9.419341 8.246714 6.785843 7.372220 6.347677 5.752319 8.201076 9.412322 7.339851 7.556468 6.730244 10.317196 8.751231 5.867704 4.488326 9.714964 3.504852 7.210623 5.410444 10.912335 10.701216 6.867627 2.115016 1.085685 8.689552 9.190175 10.049210 6.728750 7.071604 11.224557 10.692027 9.921813 6.036214 6.636039 4.395503 4.705596 9.699175 4.105052 3.732540 8.122979 4.751354 11.888932 11.417830 7.534835 2.431889 0.000000 5.629505 9.154701 7.146634 5.643937 6.722652 5.710539 5.358531 7.401611 8.438158 7.060239 6.625802 5.891438 9.475091 8.534264 5.010486 3.923337 9.578436 2.783288 6.801903 4.741328 10.767798 10.487018 6.590662 2.115052 1.087310 8.064090 8.055907 9.029250 6.598286 6.887711 10.282714 9.991683 9.147256 4.869611 5.880794 3.811666 4.550275 9.616330 3.507088 2.460542 7.743251 3.823327 11.781636 11.180361 7.408366 3.072613 1.850941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774796 0.1724459 0.1362828 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= 1.62D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.79D-07 NBFU= 687 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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29225621076 -1165.29225621 1 1.160439713303e+03 -7.381189531403e+03 2.722922961635e+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 5.0191 247.02 0.0020 0.000 91 93 0.10518 92 93 0.69291 -1165.10780662 2 Singlet-A 5.1809 239.31 0.0895 0.000 91 93 0.68120 92 93 -0.11579 3 Singlet-A 5.5919 221.72 0.1507 0.000 89 94 0.17934 89 95 -0.18578 92 94 0.57174 92 95 -0.27798 4 Singlet-A 5.6615 219.00 0.0312 0.000 89 93 0.22340 89 94 -0.10083 89 95 0.14859 90 93 0.59944 92 94 0.15407 5 Singlet-A 5.6893 217.93 0.1020 0.000 85 95 -0.13129 89 93 -0.29301 89 94 0.19051 89 95 -0.26907 90 93 0.35264 91 94 -0.21059 92 94 -0.26009 92 95 -0.13966 6 Singlet-A 5.7360 216.15 0.0182 0.000 88 93 0.13357 89 93 -0.29281 90 93 0.10410 91 94 0.60930 7 Singlet-A 5.7858 214.29 0.0208 0.000 85 95 -0.11596 89 94 0.21978 89 95 -0.21223 91 94 0.11604 92 95 0.50823 92 97 0.22515 92 100 0.10691 8 Singlet-A 5.8033 213.64 0.0574 0.000 84 93 0.24936 87 93 -0.16958 88 93 0.53356 91 94 -0.16299 92 94 0.12149 92 95 0.15285 9 Singlet-A 5.8669 211.33 0.0512 0.000 84 93 0.15617 86 93 0.15902 88 93 0.11234 89 93 0.47372 89 94 0.10707 89 95 -0.20951 91 94 0.17431 91 95 0.11315 92 94 -0.18985 92 95 -0.12107 92 97 -0.13355 10 Singlet-A 5.9766 207.45 0.0258 0.000 91 95 -0.11223 92 95 -0.27815 92 96 0.11038 92 97 0.55993 92 98 0.10924 92 100 0.17260 PT70417.200S Tue Jan 11 21:12:34 2022 GINC-CIBELES2-338 PAULAPLA 11-Jan-2022 0 Electronic spectrum pefurazoate CONF1632 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2922562 RMSD=5.199e-09 PG=C01 [X(C18H23N3O4)] 0 -0.2434383054 -2.3499320471 -0.7548226229 0 -2.2382684595 2.271560349 1.3879652651 0 -0.9975593013 -2.1540309365 -2.8673760864 0 1.1548655646 0.2023530201 -1.6274036816 0 -0.6329700718 0.2321114803 -0.220406609 0 1.4270269657 1.2491276809 0.3885270469 0 3.2808966007 1.8927955131 1.4265284714 0 -1.4719387373 -0.3908438678 -1.2627092644 0 -1.8206855385 0.5542188655 -2.4189056368 0 -1.1217429919 0.1072298744 1.1719456478 0 -0.8699654612 -1.7147754693 -1.7446874751 0 0.6444173355 0.5221527179 -0.5617351178 0 -2.5317269813 1.82337817 -1.9486744661 0 -2.3506071688 0.9053005825 1.4228662268 0 0.4831229819 -3.5726919581 -1.0735979906 0 1.3661618852 -3.8925228948 0.1164150898 0 -3.6434055783 0.5584648533 1.6653063884 0 2.4045349182 -2.793585478 0.4011282492 0 1.082840674 2.3543081326 1.1627028109 0 2.7723831138 1.0320597287 0.5810387496 0 -4.3822643188 1.7833037926 1.7891488822 0 -3.4859842699 2.7867545818 1.6073562452 0 2.235284136 2.7294866809 1.7871760115 0 3.2737406063 -3.1121914301 1.581805623 0 4.6023646005 -3.2115870242 1.5544010099 0 -2.4065622861 -0.665183992 -0.7644572921 0 -0.9128423948 0.8051400463 -2.9708917185 0 -2.4633312673 -0.0036880735 -3.1040511833 0 -0.3257383234 0.3882014861 1.8581072679 0 -1.35021229 -0.9451039134 1.3547717995 0 -2.8119044253 2.4378077033 -2.8086992421 0 -3.4435956501 1.5885429544 -1.3907748927 0 -1.8918173666 2.4271310263 -1.3015955207 0 1.0699824057 -3.395747902 -1.9776169558 0 -0.2429308578 -4.3644698839 -1.2714689662 0 1.8740907521 -4.8392443232 -0.0963396317 0 0.7400089078 -4.0570538131 1.0003725352 0 -4.023620642 -0.4488050593 1.74099602 0 1.8713033766 -1.8568026347 0.5971237291 0 3.0202658551 -2.6287882989 -0.4897349441 0 0.085781111 2.7591558721 1.1712564033 0 3.2892338684 0.2250350275 0.0868773607 0 -5.4378371175 1.8963236505 1.9827470222 0 -3.5602601903 3.8623210046 1.6054355254 0 2.3792236306 3.5550088556 2.4672550232 0 2.7503884333 -3.2717605693 2.5247112567 0 5.1750916913 -3.4418813686 2.4475194076 0 5.1649583603 -3.0609501233 0.6362295929 Gaussian 16 11-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/CONF1632/ #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 CONF1632 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 2332.5901490832 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 -0.0582590494 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.470748 0.000000 2.251657 6.263637 0.000000 3.038225 4.988730 3.423888 0.000000 2.665386 3.053391 3.582324 2.275276 0.000000 4.129278 3.934290 5.297265 2.287747 2.376701 0.000000 5.931270 5.532281 7.288320 4.087066 4.559454 2.220042 0.000000 2.367528 3.834284 2.430806 2.717533 1.475919 3.717538 5.919160 0.000000 3.700132 4.197130 2.865882 3.099063 2.519488 4.348817 6.527273 1.533479 0.000000 3.243686 2.444917 4.630858 3.609481 1.480925 2.900673 4.757761 2.509633 3.685449 0.000000 1.332589 5.251346 1.212293 2.790892 2.483942 4.314105 6.348294 1.532145 2.550838 3.448165 0.000000 3.012381 3.895078 3.895385 1.224124 1.353642 1.429674 3.575315 2.409127 3.086558 2.509409 2.948996 0.000000 4.906941 3.379371 4.360902 4.040037 3.020648 4.632926 6.721860 2.548819 1.528876 3.830338 3.914281 3.701983 0.000000 4.447362 1.371315 5.440260 4.699641 2.470588 3.931742 5.717429 3.108756 3.894006 1.486602 4.369267 3.613256 3.498994 0.000000 1.457618 6.900764 2.724456 3.874133 4.055876 5.126276 6.629459 3.739276 4.914141 4.599988 2.394382 4.129863 6.242808 5.857882 0.000000 2.393628 7.252908 4.184799 4.455733 4.595931 5.149206 6.233179 4.713656 6.029706 4.827198 3.634082 4.524396 7.220087 6.208083 1.515975 0.000000 5.086804 2.232941 5.907905 5.830280 3.567232 5.274132 7.055736 3.766926 4.472484 2.608793 4.948500 4.831817 3.987066 1.360294 6.449519 6.877945 0.000000 2.923151 6.941554 4.760924 3.827827 4.332157 4.159232 4.876640 4.854747 6.083821 4.630715 4.060875 3.875466 7.155739 6.110408 2.544336 1.538487 7.029365 0.000000 5.250314 3.329768 6.394898 3.524314 3.059529 1.392565 2.261426 4.466025 4.949617 3.147957 5.368781 2.553957 4.798714 3.735756 6.363178 6.340180 5.080853 5.369141 0.000000 4.724148 5.224378 6.021229 2.860419 3.588685 1.376286 1.309315 4.841315 5.506748 4.045825 5.120626 2.468638 5.929521 5.193243 5.402062 5.142455 6.523977 3.847498 2.222887 0.000000 6.378504 2.235187 6.974386 6.695674 4.527882 5.999579 7.672517 4.744550 5.077407 3.717682 6.087758 5.690754 4.171021 2.243364 7.781645 8.249694 1.435785 8.302720 5.530448 7.294716 0.000000 6.517633 1.367608 7.115255 6.219348 4.243419 5.290323 6.828070 4.731890 4.895735 3.599871 6.192215 5.185904 3.805792 2.205218 7.961400 8.389218 2.234595 8.203255 4.610736 6.580231 1.357674 0.000000 6.197283 4.514614 7.480968 4.383271 4.300483 2.191110 1.386876 5.725536 6.234886 4.303995 6.470556 3.594519 6.123888 4.948816 7.139436 6.884608 6.267949 5.696850 1.363397 2.150465 6.684850 5.724380 0.000000 4.290853 7.707438 6.241578 5.076895 5.449286 4.884196 5.007400 6.165912 7.443214 5.463784 5.494418 4.971576 8.398071 6.913667 3.879533 2.528862 7.831194 1.500342 5.904092 4.292751 9.089735 8.971739 5.936815 0.000000 5.436614 8.768516 7.213161 5.802079 6.512890 5.598215 5.274216 7.265663 8.439433 6.627686 6.562837 5.838167 9.408383 8.081453 4.899482 3.606173 9.067432 2.516986 6.596944 4.722796 10.282393 10.069970 6.399501 1.332619 0.000000 2.741820 3.644957 2.936703 3.765776 2.060767 4.437383 6.609907 1.094093 2.137146 2.448885 2.103241 3.280144 2.758800 2.693313 4.110894 5.042331 2.988453 5.388445 5.000721 5.613597 4.052085 4.325105 6.291372 6.615031 7.809374 0.000000 3.913252 4.786102 2.962193 2.538450 2.823448 4.117986 6.173147 2.158901 1.091709 4.206402 2.802747 2.882564 2.168530 4.624101 4.971303 6.065753 5.386201 5.943596 4.844510 5.123338 5.970903 5.613217 6.021048 7.321203 8.187178 3.043256 0.000000 3.993953 5.040399 2.613135 3.913348 3.423628 5.376108 7.557708 2.126802 1.092556 4.482891 2.704534 4.049442 2.162809 4.618652 5.053921 6.337149 4.945236 6.615582 6.028322 6.485782 5.551491 5.570435 7.312410 8.033308 9.050738 2.431974 1.753839 0.000000 3.785704 2.725040 5.407817 3.791506 2.106888 2.443982 3.931651 3.414701 4.533792 1.087836 4.206997 2.610514 4.627927 2.134694 4.993779 4.921445 3.327623 4.438575 2.516596 3.412303 4.290276 3.975310 3.470660 5.028453 6.110394 3.509600 4.882393 5.417185 0.000000 2.765661 3.337166 4.405951 4.060227 2.093194 3.668970 5.431942 2.678288 4.087781 1.092259 3.229501 3.131196 4.469142 2.104620 4.020238 4.195175 2.759690 4.292371 4.103993 4.637201 4.101979 4.307214 5.152220 5.111629 6.372595 2.384400 4.686791 4.691098 1.755163 0.000000 5.808432 4.238949 4.937638 4.704039 4.038825 5.440933 7.440189 3.490969 2.163876 4.912614 4.706081 4.545849 1.093465 4.524104 7.070636 8.129306 4.923419 8.054918 5.563097 6.682119 4.902511 4.480814 6.832368 9.333493 10.291924 3.737885 2.509651 2.483876 5.671066 5.560137 0.000000 5.114394 3.104951 4.708535 4.808676 3.333059 5.196545 7.297161 2.796749 2.181907 3.762024 4.202468 4.305386 1.094488 3.094838 6.492924 7.446306 3.231194 7.524267 5.253120 6.544930 3.321287 3.228978 6.606875 8.720994 9.821038 2.558710 3.084672 2.536027 4.660160 4.282481 1.769405 0.000000 5.082956 2.716241 4.923252 3.786564 2.751686 3.906269 5.872405 2.849350 2.182027 3.477551 4.289044 3.257119 1.092114 3.154227 6.456795 7.250049 3.919500 6.972359 3.863504 5.219703 4.021137 3.336570 5.163806 8.104387 9.062354 3.180549 2.525034 3.079668 4.073519 4.326845 1.765796 1.766125 0.000000 2.077024 7.374961 2.570654 3.616101 4.375980 5.225035 6.666711 4.000238 4.914563 5.195600 2.577464 4.187574 6.341327 6.462410 1.092229 2.172436 7.150015 2.793217 6.551711 5.389839 8.410594 8.475388 7.283549 4.196003 4.998679 4.584114 4.750331 5.025856 5.565886 4.792475 7.056211 6.749809 6.567738 0.000000 2.079732 7.422322 2.828856 4.789196 4.731324 6.087432 7.671370 4.159356 5.291448 5.170946 2.763691 5.016990 6.632244 6.282692 1.092346 2.176726 6.665070 3.503475 7.268070 6.453405 8.018515 8.363315 8.113019 4.698548 5.726392 4.315446 5.482854 5.225414 5.691133 4.451435 7.431937 6.759945 6.988961 1.777866 0.000000 3.333797 8.347347 4.809926 5.317814 5.658568 6.123989 7.044046 5.687231 6.937949 5.920403 4.473165 5.520260 8.199568 7.290806 2.119901 1.095234 7.917160 2.171075 7.345642 5.978125 9.303504 9.475698 7.807931 2.785301 3.580180 6.016074 6.920197 7.158363 5.998775 5.259865 9.070332 8.442144 8.272540 2.503892 2.467412 0.000000 2.638587 7.005121 4.647593 5.021938 4.666081 5.385342 6.483705 4.843072 6.285893 4.564736 3.951410 4.839261 7.347150 5.861345 2.145216 1.095682 6.399959 2.173958 6.422573 5.495950 7.808305 8.066298 6.993714 2.765976 3.992437 4.951799 6.491825 6.598292 4.651002 3.765482 8.325163 7.422459 7.366832 3.068327 2.494381 1.760892 0.000000 4.912553 3.272996 5.770783 6.211831 3.975834 5.867002 7.677106 3.941660 4.812875 3.008968 4.868081 5.294895 4.582819 2.175726 6.163712 6.599107 1.079298 6.972405 5.853872 7.051534 2.261251 3.282645 7.019798 7.769842 9.059548 2.989815 5.783702 5.109512 3.793235 2.746378 5.522727 3.780900 4.698187 6.961131 6.221012 7.578572 6.021640 0.000000 2.557942 5.878554 4.507935 3.114792 3.362039 3.144471 4.090764 4.096984 5.342307 3.625765 3.608158 2.916784 6.277858 5.112298 2.768146 2.151838 6.114454 1.095588 4.321459 3.026174 7.333376 7.161266 4.752132 2.124248 3.195390 4.644781 5.250537 5.993479 3.384836 3.432694 7.209420 6.638546 6.009850 3.104796 3.774920 3.062002 2.506699 6.167741 0.000000 3.286304 7.429089 4.692706 3.576223 4.647948 4.283455 4.917796 5.077971 6.106394 5.234808 4.188583 3.946932 7.264635 6.707764 2.769286 2.168064 7.694628 1.095409 5.596018 3.822278 8.913884 8.721077 5.874660 2.142244 2.649751 5.777688 5.780774 6.617827 5.080387 5.033694 8.066114 7.770409 7.095773 2.570141 3.777850 2.520832 3.075701 7.703559 1.759926 0.000000 5.470004 2.384516 6.451634 3.938614 2.973093 2.166054 3.320317 4.274714 4.624460 2.913902 5.425149 2.884357 4.178636 3.071819 6.729751 6.855428 4.358206 6.066519 1.076152 3.247930 4.614922 3.598396 2.236202 6.693606 7.496406 4.656701 4.687517 5.692937 2.502506 3.977096 4.933548 4.515622 3.183729 6.983330 7.537971 7.908257 6.849666 5.244311 4.982448 6.356102 0.000000 4.451818 6.036090 5.723999 2.737664 3.934229 2.146526 2.139196 4.986928 5.700753 4.544004 4.941299 2.739349 6.370381 5.835703 4.862478 4.544597 7.117872 3.161252 3.249519 1.078248 8.011106 7.401206 3.205324 3.656792 3.960847 5.827466 5.229141 6.582275 4.028884 4.949873 7.106660 7.026635 5.798308 4.722000 5.948516 5.261475 5.066489 7.527816 2.570005 2.923890 4.226080 0.000000 7.246154 3.275944 7.723026 7.704963 5.541682 7.077200 8.736459 5.611815 5.853168 4.742038 6.913701 6.734727 4.889465 3.290377 8.620275 9.126245 2.260668 9.273595 6.587979 8.373736 1.079114 2.177961 7.720699 10.056717 11.272971 4.826705 6.797411 6.191385 5.331371 5.017643 5.490600 3.930951 4.862398 9.275895 8.762106 10.156513 8.635598 2.749196 8.332433 9.906024 5.649191 9.085664 0.000000 7.427262 2.079778 7.922750 6.788153 5.008108 5.760441 7.121268 5.538660 5.492266 4.498332 7.040243 5.790740 4.224555 3.200088 8.877251 9.307224 3.305444 9.018327 4.901887 7.011572 2.243157 1.078130 5.908018 9.764627 10.801445 5.238866 6.107205 6.191005 4.753470 5.297025 4.698283 3.763104 3.646135 9.325072 9.325307 10.399300 9.031883 4.338074 7.951538 9.477740 3.833941 7.902622 2.744596 0.000000 7.220005 4.912570 8.511997 5.431904 5.228622 3.247288 2.158490 6.656864 7.107640 5.081513 7.487878 4.624127 6.827621 5.521141 8.181501 7.875181 6.774545 6.676389 2.196394 3.174533 7.022570 5.977483 1.079219 6.784964 7.180702 7.152464 6.926248 8.194761 4.209103 5.949565 7.485429 7.256487 5.806732 8.353683 9.141766 8.791511 7.923526 7.586461 5.748311 6.884335 2.751885 4.193214 8.005774 6.009546 0.000000 4.535208 7.543692 6.661159 5.644043 5.591056 5.172330 5.306608 6.361783 7.744171 5.314222 5.810244 5.324945 8.594903 6.684464 4.263670 2.846282 7.502653 2.204058 6.023988 4.722416 8.773224 8.742968 6.068300 1.090152 2.091635 6.648835 7.761574 8.339433 4.827239 4.857676 9.590805 8.793124 8.286620 4.807296 4.956305 3.177233 2.642332 7.380412 2.547644 3.094048 6.730819 4.296623 9.697931 9.568933 6.837093 0.000000 6.388099 9.419341 8.246714 6.785843 7.372220 6.347677 5.752319 8.201076 9.412322 7.339851 7.556468 6.730244 10.317196 8.751231 5.867704 4.488326 9.714964 3.504852 7.210623 5.410444 10.912335 10.701216 6.867627 2.115016 1.085685 8.689552 9.190175 10.049210 6.728750 7.071604 11.224557 10.692027 9.921813 6.036214 6.636039 4.395503 4.705596 9.699175 4.105052 3.732540 8.122979 4.751354 11.888932 11.417830 7.534835 2.431889 0.000000 5.629505 9.154701 7.146634 5.643937 6.722652 5.710539 5.358531 7.401611 8.438158 7.060239 6.625802 5.891438 9.475091 8.534264 5.010486 3.923337 9.578436 2.783288 6.801903 4.741328 10.767798 10.487018 6.590662 2.115052 1.087310 8.064090 8.055907 9.029250 6.598286 6.887711 10.282714 9.991683 9.147256 4.869611 5.880794 3.811666 4.550275 9.616330 3.507088 2.460542 7.743251 3.823327 11.781636 11.180361 7.408366 3.072613 1.850941 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2774796 0.1724459 0.1362828 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= 2.54D-06 NBF= 1182 NBsUse= 1180 1.00D-06 EigRej= 9.69D-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= 1310 1305 1305 1310 1310 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29857468272 -1165.37126206233 -0.072687379617 -1165.37129198178 -0.000029919445 -1165.37158139776 -0.000289415983 -1165.37161950809 -0.000038110324 -1165.37162518790 -0.000005679818 -1165.37162553713 -0.000000349224 -1165.37162557365 -0.000000036519 -1165.37162557598 -0.000000002331 -1165.37162557610 -0.000000000123 -1165.37162557643 -0.000000000331 -1165.37162558 11 1.160090759228e+03 -7.381249776392e+03 2.723252791333e+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. PT56003.800S Tue Jan 11 21:45:59 2022 GINC-CIBELES2-338 PAULAPLA 11-Jan-2022 0 Single Point pefurazoate CONF1632 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3716256 RMSD=2.638e-09 Dipole=-2.8429814,-0.51119,1.7112112 Quadrupole=0.0632954,10.6933933,-10.7566887,-12.3748134,-7.9160798,-3.9509982 PG=C01 [X(C18H23N3O4)] 0 -0.2434383054 -2.3499320471 -0.7548226229 0 -2.2382684595 2.271560349 1.3879652651 0 -0.9975593013 -2.1540309365 -2.8673760864 0 1.1548655646 0.2023530201 -1.6274036816 0 -0.6329700718 0.2321114803 -0.220406609 0 1.4270269657 1.2491276809 0.3885270469 0 3.2808966007 1.8927955131 1.4265284714 0 -1.4719387373 -0.3908438678 -1.2627092644 0 -1.8206855385 0.5542188655 -2.4189056368 0 -1.1217429919 0.1072298744 1.1719456478 0 -0.8699654612 -1.7147754693 -1.7446874751 0 0.6444173355 0.5221527179 -0.5617351178 0 -2.5317269813 1.82337817 -1.9486744661 0 -2.3506071688 0.9053005825 1.4228662268 0 0.4831229819 -3.5726919581 -1.0735979906 0 1.3661618852 -3.8925228948 0.1164150898 0 -3.6434055783 0.5584648533 1.6653063884 0 2.4045349182 -2.793585478 0.4011282492 0 1.082840674 2.3543081326 1.1627028109 0 2.7723831138 1.0320597287 0.5810387496 0 -4.3822643188 1.7833037926 1.7891488822 0 -3.4859842699 2.7867545818 1.6073562452 0 2.235284136 2.7294866809 1.7871760115 0 3.2737406063 -3.1121914301 1.581805623 0 4.6023646005 -3.2115870242 1.5544010099 0 -2.4065622861 -0.665183992 -0.7644572921 0 -0.9128423948 0.8051400463 -2.9708917185 0 -2.4633312673 -0.0036880735 -3.1040511833 0 -0.3257383234 0.3882014861 1.8581072679 0 -1.35021229 -0.9451039134 1.3547717995 0 -2.8119044253 2.4378077033 -2.8086992421 0 -3.4435956501 1.5885429544 -1.3907748927 0 -1.8918173666 2.4271310263 -1.3015955207 0 1.0699824057 -3.395747902 -1.9776169558 0 -0.2429308578 -4.3644698839 -1.2714689662 0 1.8740907521 -4.8392443232 -0.0963396317 0 0.7400089078 -4.0570538131 1.0003725352 0 -4.023620642 -0.4488050593 1.74099602 0 1.8713033766 -1.8568026347 0.5971237291 0 3.0202658551 -2.6287882989 -0.4897349441 0 0.085781111 2.7591558721 1.1712564033 0 3.2892338684 0.2250350275 0.0868773607 0 -5.4378371175 1.8963236505 1.9827470222 0 -3.5602601903 3.8623210046 1.6054355254 0 2.3792236306 3.5550088556 2.4672550232 0 2.7503884333 -3.2717605693 2.5247112567 0 5.1750916913 -3.4418813686 2.4475194076 0 5.1649583603 -3.0609501233 0.6362295929