Gaussian 16 GINC-DEPAZ23 PAULAPLA Optimization pefurazoate CONF356 octanol EM64L-G16RevC.01 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048820/Gau-22953.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048820/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF356/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 CONF356 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 1.3201 1.4393 1.3503 1.3478 1.2036 1.2103 1.4596 1.4638 1.353 1.4184 1.3759 1.365 1.2978 1.3712 1.5297 1.5269 1.0923 1.5199 1.0921 1.0904 1.4819 1.0883 1.0907 1.0924 1.0913 1.0899 1.3549 1.516 1.0897 1.0905 1.5285 1.094 1.0924 1.4278 1.0784 1.4953 1.0924 1.0958 1.358 1.0768 1.0779 1.3525 1.0779 1.0784 1.0785 1.3275 1.0874 1.0828 1.0848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.256 107.593 116.3858 123.8335 117.1887 124.3513 127.9313 106.8932 105.8557 112.6636 112.8614 108.1863 111.6649 106.2054 104.6436 112.3208 111.4542 107.2525 110.4578 109.1994 105.8755 112.5723 108.4718 110.3251 110.3621 108.7461 106.1694 124.5838 112.3143 122.9546 125.2342 118.7498 116.0142 111.6189 112.812 110.238 107.8274 107.1691 106.9011 117.4535 109.9053 132.637 112.3568 104.6006 109.9841 110.7068 111.0591 107.858 113.7413 106.5049 110.4266 109.4704 110.2254 106.1247 106.2676 126.2966 127.4356 112.0995 110.6243 108.7819 108.9879 109.3882 106.8125 105.2419 122.48 132.2581 111.4652 122.0852 126.41 105.8733 127.5616 126.5649 110.358 116.7087 132.9315 110.5144 121.8383 127.6473 124.6723 116.2183 119.1078 121.6259 121.8129 116.5608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.0713 174.618 -80.6702 159.1829 43.5931 -179.7984 -0.4538 0.5567 -179.8768 -58.8755 68.7305 -175.9735 102.3101 -130.0839 -14.7879 -73.6378 163.9405 48.0385 123.8899 1.4682 -114.4338 -154.0322 26.4663 7.0147 -172.4867 41.766 -138.6985 -126.4458 53.0898 -172.0036 9.4386 -1.6987 179.7435 171.0983 -6.7484 1.2509 -176.5958 -0.2467 177.4863 -0.8829 179.0916 -53.3223 71.2397 -173.3052 178.4429 -56.9951 58.4601 64.9443 -170.4937 -55.0385 45.3081 -138.9212 173.4374 -10.792 -72.0954 103.6753 -54.2637 67.3341 -173.2456 -179.374 -57.7763 61.6441 64.582 -173.8202 -54.3999 -67.6641 113.1735 53.6864 -125.476 169.7672 -9.3952 0.1857 -179.9683 179.3952 -0.7588 -61.5503 177.7786 62.9786 54.992 -65.6791 179.5209 174.7838 54.1127 -60.6873 -179.8502 58.277 -58.7506 -60.8585 177.2687 60.2412 55.5128 -66.36 176.6125 0.1498 179.9981 -179.6939 0.1544 -122.3156 57.2285 0.488 -179.9679 116.9348 -63.521 1.6168 -178.3558 179.9729 0.0003 -0.4352 -179.9063 179.7145 0.2434 179.766 -0.453 0.2341 -179.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2367.5618326549 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.70D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 26 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00146 0.00333 0.00400 0.00487 0.00567 0.00679 0.00802 0.01049 0.01313 0.01599 0.01722 0.01770 0.01979 0.02034 0.02242 0.02280 0.02449 0.02481 0.02515 0.02602 0.02636 0.02679 0.03038 0.03049 0.03205 0.03541 0.03633 0.03886 0.04182 0.04237 0.04479 0.04687 0.04896 0.04942 0.05027 0.05207 0.05477 0.05495 0.05653 0.05691 0.05915 0.06318 0.06647 0.07306 0.08319 0.08549 0.09098 0.09516 0.10213 0.11811 0.12244 0.12314 0.12773 0.13660 0.14038 0.15441 0.15817 0.15984 0.15996 0.15998 0.16000 0.16000 0.16001 0.16007 0.16041 0.16060 0.16154 0.19651 0.21284 0.21794 0.21980 0.22176 0.22248 0.22627 0.23093 0.23445 0.23611 0.24090 0.24478 0.24876 0.25023 0.25336 0.26066 0.26988 0.29457 0.29541 0.30031 0.30424 0.30668 0.31537 0.32078 0.33030 0.33901 0.34150 0.34331 0.34524 0.34543 0.34597 0.34659 0.34718 0.34730 0.34753 0.34774 0.34823 0.34857 0.34961 0.35113 0.35291 0.35428 0.35661 0.36073 0.36189 0.36193 0.36252 0.36370 0.36403 0.36596 0.37208 0.38881 0.40189 0.43504 0.45337 0.46510 0.47086 0.48039 0.51179 0.52289 0.52455 0.54538 0.55040 0.59068 0.60470 0.62360 0.65688 0.77997 0.99382 1.03829 -1.77970620e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51706 2.76589 2.59516 2.58247 2.29162 2.31051 2.79330 2.80464 2.56922 2.70555 2.62361 2.60343 2.47554 2.62118 2.90368 2.90060 2.06096 2.88772 2.06498 2.06341 2.80602 2.05585 2.06153 2.06900 2.06660 2.06570 2.57052 2.87138 2.05994 2.05937 2.90476 2.07214 2.06648 2.71204 2.03881 2.83763 2.06504 2.07556 2.57689 2.03500 2.03604 2.56628 2.03920 2.03750 2.03918 2.51827 2.06008 2.05181 2.05471 2.05685 1.87016 2.04798 2.15039 2.02942 2.16609 2.23967 1.86565 1.84782 1.96557 1.97481 1.87315 1.95109 1.86824 1.81979 1.96003 1.92380 1.86447 1.93640 1.92056 1.85426 1.97360 1.86846 1.92090 1.91595 1.90577 1.87651 2.17202 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-0.00013 -0.00015 0.00014 0.00014 0.00015 0.00027 0.00028 0.00028 0.00015 0.00011 0.00001 -0.00002 -0.00003 0.00001 -0.00011 -0.00008 -0.00003 -0.00004 0.00003 0.00002 0.00003 0.00007 -0.00004 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00017 -0.00016 -0.00017 -0.00016 -0.00015 -0.00015 -0.00014 -0.00013 -0.00014 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00008 0.00009 0.00008 0.00007 0.00008 0.00007 0.00009 0.00009 0.00009 -0.00003 0.00007 -0.00003 0.00007 -0.00005 0.00005 0.00000 -0.00004 -0.00009 -0.00013 0.00014 0.00014 0.00014 0.00015 0.00015 0.00014 0.00015 0.00014 0.00014 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00001 0.00005 0.00005 0.00018 0.00017 0.00017 0.00015 0.00018 0.00016 -0.00001 -0.00004 -0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 2.51706 2.76588 2.59515 2.58246 2.29161 2.31051 2.79331 2.80465 2.56922 2.70554 2.62360 2.60342 2.47554 2.62118 2.90368 2.90059 2.06096 2.88772 2.06498 2.06341 2.80602 2.05585 2.06153 2.06900 2.06660 2.06570 2.57052 2.87138 2.05994 2.05937 2.90476 2.07214 2.06648 2.71204 2.03881 2.83763 2.06505 2.07556 2.57689 2.03500 2.03604 2.56628 2.03920 2.03750 2.03918 2.51827 2.06008 2.05181 2.05471 2.05685 1.87016 2.04798 2.15037 2.02940 2.16610 2.23967 1.86565 1.84781 1.96559 1.97479 1.87316 1.95109 1.86825 1.81977 1.96005 1.92379 1.86447 1.93640 1.92055 1.85425 1.97362 1.86846 1.92091 1.91594 1.90577 1.87650 2.17203 1.95897 2.14992 2.18371 2.06984 2.02943 1.93923 1.95582 1.92525 1.88138 1.88184 1.87749 2.03975 1.91384 2.32957 1.95762 1.80627 1.89105 1.94760 1.94827 1.90697 1.98397 1.86065 1.91370 1.91590 1.92015 1.86496 1.86220 2.19620 2.22467 1.95910 1.91963 1.89497 1.91182 1.90641 1.86963 1.84076 2.12155 2.32080 1.94239 2.12255 2.21808 1.85340 2.22433 2.20544 1.92514 2.02542 2.33262 1.92776 2.12272 2.23270 2.18291 2.02098 2.07925 2.12304 2.12043 2.03970 0.03920 3.11048 -1.41644 2.76505 0.74200 3.14024 -0.00724 0.00770 -3.13843 -0.96709 1.26668 -3.01878 1.80933 -2.24008 -0.24236 -1.11807 3.05283 1.01844 2.36324 0.25095 -1.78343 -2.65250 0.51115 0.12749 -2.99204 0.66496 -2.49718 -2.29031 0.83074 -3.01521 0.13785 -0.02610 3.12696 3.00006 -0.12335 0.01947 -3.10394 -0.00433 3.11785 -0.01299 3.12811 -0.97703 1.19170 -3.08415 3.05999 -1.05446 0.95287 1.07757 -3.03689 -1.02955 0.71457 -2.49630 2.95586 -0.25501 -1.31500 1.75731 -0.99184 1.11406 -3.07781 3.12963 -1.04766 1.04365 1.08264 -3.09465 -1.00334 -1.29935 1.84989 0.78582 -2.34813 2.83889 -0.29506 0.00410 3.13054 3.13845 -0.01830 -1.04241 3.12756 1.11478 0.97523 -1.13799 3.13242 3.11472 1.00150 -1.01128 -3.05318 1.09671 -0.94388 -0.97119 -3.10448 1.13812 1.07633 -1.05696 -3.09755 0.00061 3.13710 -3.12550 0.01099 -2.09767 1.03307 0.04004 -3.11240 2.08282 -1.06962 0.02446 -3.11660 -3.13049 0.01163 -0.00515 -3.14111 3.14148 0.00551 3.13723 -0.01066 0.00682 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001467 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.846586e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.332 1.4636 1.3733 1.3666 1.2127 1.2227 1.4782 1.4842 1.3596 1.4317 1.3884 1.3777 1.31 1.3871 1.5366 1.5349 1.0906 1.5281 1.0927 1.0919 1.4849 1.0879 1.0909 1.0949 1.0936 1.0931 1.3603 1.5195 1.0901 1.0898 1.5371 1.0965 1.0935 1.4351 1.0789 1.5016 1.0928 1.0983 1.3636 1.0769 1.0774 1.358 1.0791 1.0782 1.0791 1.3326 1.0901 1.0858 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 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109.2292 107.1222 105.468 121.5555 132.9722 111.2907 121.6123 127.0876 106.192 127.4443 126.363 110.3023 116.048 133.649 110.4528 121.6231 127.9242 125.0716 115.7935 119.1321 121.6411 121.4917 116.8662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.2461 178.2167 -81.1592 158.4222 42.5102 179.919 -0.4141 0.4397 -179.8196 -55.4115 72.5744 -172.963 103.674 -128.34 -13.8775 -64.0689 174.9059 58.3439 135.3879 14.3627 -102.1993 -151.9857 29.2801 7.3042 -171.43 38.1007 -143.0785 -131.2188 47.602 -172.7571 7.9006 -1.4974 179.1603 171.8893 -7.0713 1.1179 -177.8428 -0.2499 178.6405 -0.7434 179.2272 -55.9696 68.2888 -176.6991 175.3339 -60.4078 54.6043 61.7482 -173.9934 -58.9813 40.9412 -143.0288 169.3575 -14.6125 -75.3452 100.6848 -56.8327 63.8261 -176.3504 179.3104 -60.0309 59.7927 62.0257 -177.3156 -57.492 -74.4456 105.9867 45.0258 -134.5419 162.6591 -16.9086 0.2348 179.3687 179.8254 -1.0408 -59.7338 179.188 63.8642 55.8679 -65.2103 179.4659 178.4517 57.3735 -57.9503 -174.9332 62.8384 -54.0791 -55.6438 -177.8722 65.2103 61.6705 -60.5579 -177.4753 0.0344 179.7419 -179.081 0.6266 -120.1982 59.1812 2.2846 -178.336 119.3265 -61.2941 1.4021 -178.5661 -179.3638 0.6679 -0.2937 -179.9718 179.9946 0.3165 179.7516 -0.6092 0.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0588878855 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 3.067270 0.000000 2.234959 4.367809 0.000000 4.706624 4.040412 5.796126 0.000000 2.779414 3.023426 3.525923 2.277058 0.000000 3.817786 4.689692 5.020295 2.264536 2.350727 0.000000 4.461328 6.097286 5.855434 4.341552 4.245348 2.200930 0.000000 2.367456 3.859251 2.404070 3.578370 1.459616 2.845989 4.253644 0.000000 3.699369 4.895549 2.786206 4.314624 2.488220 3.908497 5.405159 1.529727 0.000000 3.433471 2.421697 3.903367 2.741621 1.463784 3.688029 5.645258 2.484386 3.014337 0.000000 1.320108 3.577750 1.203593 4.713972 2.488714 3.904339 4.844015 1.526921 2.529067 3.109446 0.000000 3.666667 3.726746 4.734837 1.210312 1.353014 1.418398 3.568523 2.481991 3.433018 2.404828 3.626801 0.000000 4.896674 5.722317 4.291705 3.980711 2.941812 3.822479 5.497253 2.533002 1.519872 3.493016 3.887401 3.368992 0.000000 3.029450 1.350339 3.645319 3.897962 2.450314 4.603229 6.256531 3.124648 3.840309 1.481919 3.002014 3.490631 4.704503 0.000000 1.439275 3.679476 2.698970 6.052719 4.184585 5.142506 5.420239 3.719038 4.897782 4.634408 2.369211 5.061695 6.213900 3.864947 0.000000 2.455531 5.147524 3.219587 7.005058 5.158702 5.658993 5.401053 4.408015 5.501095 5.864839 3.124649 5.911775 6.798524 5.282114 1.515990 0.000000 3.467329 2.214680 3.487274 5.212848 3.556847 5.781078 7.309726 3.811152 4.255418 2.598392 3.284740 4.741426 5.334401 1.354850 3.917760 5.329406 0.000000 3.021792 5.683337 4.274808 6.888602 5.392953 5.237199 4.438079 4.775650 6.025799 6.355163 3.860059 5.814486 7.106097 5.987699 2.549603 1.528523 6.329093 0.000000 5.121655 6.006988 6.156768 2.886113 3.552245 1.375948 2.242570 3.934441 4.699115 4.823468 5.115826 2.471350 4.224115 5.887052 6.418031 6.772049 7.075510 6.181945 0.000000 3.351758 4.826865 4.863946 3.421410 3.031990 1.365013 1.297808 3.177765 4.480912 4.401076 3.760167 2.501091 4.740099 4.959713 4.457905 4.734269 6.026930 4.062991 2.201829 0.000000 3.750519 2.216850 4.192315 6.021461 4.512585 6.503691 7.788576 4.809488 5.495739 3.696628 3.996055 5.573296 6.634720 2.226626 3.744117 5.207104 1.427760 6.236494 7.855568 6.525829 0.000000 3.500450 1.347837 4.637101 5.387300 4.211223 5.889599 7.079282 4.780140 5.758103 3.566124 4.107200 5.023808 6.769997 2.177224 3.586663 5.087285 2.219059 5.832497 7.237162 5.839732 1.352541 0.000000 5.395450 6.717260 6.557494 4.084432 4.478720 2.172486 1.371152 4.615443 5.505662 5.852022 5.551007 3.541774 5.214266 6.736205 6.520631 6.601741 7.871584 5.744860 1.357954 2.129961 8.518445 7.841783 0.000000 4.395215 7.168320 5.238991 8.140325 6.666267 6.283747 5.110940 5.885603 6.981710 7.710030 5.022387 7.035799 8.020284 7.408357 3.871412 2.508379 7.685273 1.495275 7.033206 5.056187 7.611007 7.285678 6.382849 0.000000 5.117222 7.983928 5.802913 8.351019 7.014407 6.289645 4.834338 6.160334 7.145648 8.209982 5.560115 7.238808 8.011761 8.127535 4.886367 3.582526 8.508002 2.501331 6.801977 5.075924 8.599118 8.267884 5.986118 1.327526 0.000000 2.669169 4.612307 2.946551 3.752093 2.078164 2.350169 3.376486 1.092285 2.113241 3.393934 2.089941 2.570386 2.764897 4.080190 3.975079 4.341855 4.831498 4.398822 3.272154 2.494964 5.716341 5.553074 3.743854 5.359869 5.438392 0.000000 3.971125 4.701429 2.785004 4.725654 2.859137 4.721320 6.338012 2.180541 1.092081 2.836611 2.773063 3.987105 2.159382 3.474304 5.038453 5.815551 3.625977 6.557392 5.605739 5.311530 4.961524 5.434146 6.484413 7.582445 7.884585 3.037586 0.000000 3.969839 5.684774 2.631045 5.265559 3.394056 4.495958 5.630725 2.125685 1.090429 4.028238 2.719053 4.292449 2.142214 4.673384 4.994414 5.324036 4.912880 5.881679 5.191600 4.854858 6.072548 6.420710 5.798646 6.644986 6.717848 2.364239 1.741602 0.000000 4.285572 2.682311 4.980127 2.251745 2.082436 3.840585 5.907205 3.377493 3.879709 1.088304 4.125954 2.433026 4.015756 2.121986 5.476431 6.736430 3.306630 7.096486 4.839327 4.713351 4.247469 3.914667 5.968543 8.480182 8.956702 4.141214 3.745882 4.940950 0.000000 4.050640 3.311412 3.915349 3.400363 2.107463 4.329459 6.326340 2.678435 2.605281 1.090700 3.388376 3.093332 3.010703 2.103474 5.216727 6.379514 2.755404 6.997697 5.332932 5.136484 4.085316 4.275295 6.422660 8.277960 8.726022 3.665888 2.145397 3.633785 1.742168 0.000000 5.058133 6.180486 4.706559 3.948721 3.199086 3.337713 4.781816 2.760767 2.174127 4.096747 4.183681 3.279936 1.092419 5.328926 6.400616 6.816807 6.086551 6.899228 3.465436 4.234728 7.298340 7.286501 4.358751 7.708600 7.544671 2.551778 3.076549 2.529187 4.543047 3.845516 0.000000 5.145032 5.372483 4.835338 3.297354 2.726003 3.749137 5.703688 2.878841 2.187954 3.002397 4.284872 2.984625 1.091317 4.380082 6.515239 7.285173 5.146692 7.574535 4.159083 4.863451 6.457616 6.508183 5.334853 8.614719 8.681360 3.268200 2.522968 3.070741 3.273208 2.516348 1.764745 0.000000 5.796877 6.621075 4.855401 4.958494 3.979604 4.874434 6.459673 3.473054 2.154964 4.344148 4.675940 4.437396 1.089880 5.503082 7.041506 7.569039 5.966086 7.958972 5.149265 5.777174 7.325566 7.603066 6.106849 8.787811 8.728516 3.708763 2.508127 2.442810 4.851370 3.661274 1.756171 1.752251 0.000000 2.012360 3.416690 3.700445 6.089331 4.510552 5.328267 5.540945 4.366891 5.669263 4.873428 3.197937 5.224789 6.889002 3.978014 1.089674 2.157271 4.143728 2.773797 6.619658 4.583839 3.673094 3.189355 6.692847 4.168587 5.267337 4.615077 5.797655 5.897602 5.557752 5.613637 7.051739 7.058036 7.786135 0.000000 2.081704 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9.043874 4.911838 2.742189 4.184825 3.860641 2.807032 5.700790 4.749327 5.121537 5.151003 4.067206 6.455309 5.814141 0.000000 2.728786 5.556061 4.015992 6.079174 4.690887 4.236605 3.338583 4.108930 5.417121 5.849039 3.440746 4.969625 6.356387 5.764268 2.835599 2.169151 6.305285 1.092773 5.122273 2.998572 6.440089 5.985497 4.659854 2.132269 2.633837 3.607805 6.053159 5.333413 6.420099 6.581142 6.064044 6.752293 7.273814 3.169772 3.833484 3.072947 2.508796 6.819265 0.000000 3.297395 5.542504 4.930640 6.882887 5.612109 5.359771 4.509922 5.308666 6.705395 6.516330 4.394483 5.911236 7.747022 6.124652 2.748806 2.155138 6.616314 1.098340 6.333058 4.122396 6.372247 5.709720 5.881860 2.132501 3.207019 5.044857 7.158147 6.725973 6.966207 7.391192 7.579096 8.012809 8.695375 2.542172 3.751557 2.519128 3.064388 7.311778 1.762734 0.000000 5.896923 6.688760 6.807809 2.797655 3.952657 2.156854 3.320606 4.482336 5.051863 5.039656 5.790575 2.771455 4.303439 6.326625 7.276842 7.735039 7.477319 7.192461 1.076877 3.245296 8.449347 7.985469 2.240778 8.146731 8.003307 3.930886 5.871767 5.662965 4.923258 5.322823 3.634485 3.973220 5.163569 7.458994 7.963520 8.800367 7.769811 7.754469 6.152250 7.365811 0.000000 2.366555 4.364834 4.143633 3.866465 2.931441 2.148235 2.139908 2.970293 4.458377 4.199406 3.055625 2.840457 5.072779 4.524101 3.381557 3.718204 5.468337 3.136507 3.247442 1.077424 5.879757 5.253624 3.206677 4.368808 4.725394 2.517380 5.120984 4.807540 4.542589 5.020432 4.802506 5.162323 6.128222 3.476792 4.316720 4.712402 4.076146 6.060486 2.265118 3.215954 4.220930 0.000000 4.591269 3.276585 4.503751 7.281139 5.545588 7.640696 8.856558 5.572049 5.960879 4.743377 4.636740 6.744255 7.234864 3.290070 4.308417 5.605547 2.259923 6.860917 9.005902 7.605077 1.079098 2.178617 9.639604 8.108897 9.159214 6.522297 5.241253 6.331572 5.318324 5.044279 8.006252 7.193101 7.727316 4.393892 3.437652 5.694749 5.826986 2.747491 7.063716 6.891617 9.477124 6.763001 0.000000 4.046968 2.079449 5.257732 6.264743 5.072798 6.647442 7.664241 5.584162 6.550618 4.490254 4.790532 5.875070 7.649108 3.200429 3.782275 5.205306 3.304662 5.984365 7.998313 6.468377 2.242327 1.078197 8.516620 7.368586 8.494623 6.330116 6.163075 7.121894 4.653357 5.287789 8.196568 7.408116 8.434546 3.196035 3.532459 5.341812 5.874961 4.336572 6.188408 5.604086 8.559984 5.588877 2.743468 0.000000 6.392824 8.035181 7.492505 5.022454 5.572827 3.246297 2.158237 5.669274 6.523316 6.945230 6.548500 4.590129 6.145139 7.928440 7.484424 7.439099 9.011207 6.434894 2.198340 3.176287 9.751336 9.173095 1.079085 6.964559 6.497112 4.741190 7.508936 6.781626 6.991735 7.423296 5.251535 6.195434 7.010142 7.642815 8.392218 8.438744 7.507470 9.380173 5.398491 6.613046 2.761643 4.194164 10.708244 9.564798 0.000000 5.076916 7.683213 5.847014 9.091964 7.575680 7.315247 6.126378 6.865362 7.998082 8.533109 5.783395 8.002720 9.129197 8.074969 4.245011 2.846026 8.272533 2.206321 8.133642 6.033772 7.992579 7.626825 7.474630 1.090148 2.092541 6.489916 8.484400 7.677537 9.158123 9.254118 8.888087 9.639899 9.929446 4.440393 4.917846 2.620025 3.195891 8.771918 3.086604 2.554589 9.184075 5.280160 8.268759 7.554178 8.015208 0.000000 6.239708 9.161622 6.738940 9.564128 8.236943 7.450747 5.823153 7.371979 8.346380 9.452988 6.655945 8.448581 9.215761 9.333594 5.881718 4.472575 9.651288 3.504601 7.905090 6.179069 9.675607 9.369762 6.984911 2.114907 1.085770 6.684950 9.065551 7.874844 10.091942 10.063237 8.720075 9.853353 9.946417 6.264137 6.629433 4.665547 4.383249 10.013091 3.716888 4.118526 8.927847 5.796211 10.066546 9.460007 7.241582 2.433079 0.000000 5.006574 7.953932 5.637228 7.839906 6.624946 5.669060 4.065287 5.805124 6.815068 7.936547 5.346849 6.730657 7.550541 8.020654 5.050389 3.903749 8.491454 2.779872 6.076963 4.444209 8.717535 8.382326 5.194322 2.114681 1.087305 5.009754 7.627336 6.439081 8.541189 8.525822 6.993538 8.145092 8.331583 5.490656 5.906603 4.514426 3.784013 8.844485 2.442241 3.516404 7.088372 4.204460 9.263970 8.598449 5.516643 3.073011 1.851524 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2359392 0.2105815 0.1410018 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 2356.1535645362 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 -0.0585912719 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 2340.2578512603 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 -0.0592517000 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 2294.0065066705 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 -0.0546097862 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 2306.8665624859 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 -0.0545892359 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 2350.1190026932 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 -0.0580565626 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 2352.6883680527 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 -0.0588438375 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 2353.4493992170 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 -0.0588097252 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 2350.9588937842 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 -0.0585403593 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 2353.4969272038 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 -0.0587859828 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 2352.3777940731 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 -0.0587597027 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 2353.4421642292 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 -0.0588880677 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 2353.6471557715 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 -0.0589171342 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 2352.8943265266 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 -0.0589334914 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 2352.4941022861 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 -0.0589322400 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 2352.3202380169 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 -0.0589641474 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 2351.5522053439 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 -0.0589789374 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 2351.8100989092 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 -0.0589975985 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 2351.7236299303 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 -0.0590594339 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 2351.7026975252 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 -0.0590467752 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 2351.6887939721 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 -0.0590424091 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 2351.6603348301 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 -0.0590238175 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 2351.6073986248 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 -0.0590228478 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 2351.5668647765 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 -0.0590217069 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 2351.5517451149 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 -0.0590194014 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 2351.5485683686 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 -0.0590205667 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= 1.69D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60136519772 -1164.81662056887 -0.215255371148 -1165.19232915645 -0.375708587576 -1165.26929457674 -0.076965420294 -1165.28507243733 -0.015777860587 -1165.28579265126 -0.000720213931 -1165.28587830304 -0.000085651784 -1165.28588587931 -0.000007576269 -1165.28588637370 -0.000000494386 -1165.28588647795 -0.000000104252 -1165.28588648103 -0.000000003082 -1165.28588648167 -0.000000000638 -1165.28588648162 0.000000000047 -1165.28588648172 -0.000000000095 -1165.28588648 14 1.161093066392e+03 -7.451574734079e+03 2.757690342616e+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. -8.74322226e-01 -1.44112726e+00 9.59902249e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.005159460 0.004004734 -0.009421033 0.012400401 0.005813902 -0.011753249 -0.007003542 -0.007839261 0.012456141 -0.004615857 0.014852950 -0.012168027 0.000670368 0.000586982 -0.001955734 -0.002122184 0.000290833 0.000554925 0.012598979 -0.009396469 -0.000996159 0.004445296 -0.001834389 0.005801807 -0.001838101 0.000787620 0.004307614 -0.008145332 0.004639105 -0.001553145 0.004015206 0.007424467 -0.000599872 -0.000674104 -0.006566236 0.006881920 0.001034077 0.004713121 0.001326002 -0.002168028 0.009449769 0.010525565 -0.004013018 -0.011473779 -0.002846530 -0.001120987 -0.002149588 0.001674356 -0.005077882 -0.000449332 0.006028199 0.001875227 0.002241146 -0.001056260 0.002518018 0.010438997 0.002233242 -0.010871260 -0.013470253 -0.003131639 -0.005279569 -0.004465309 0.002366787 -0.004684423 -0.012969407 -0.008825157 0.010939163 0.007752028 0.001630548 -0.001025002 -0.001720715 -0.001540944 0.004012766 0.000831852 0.002509059 -0.000957995 -0.000765983 -0.001663659 -0.000431060 -0.001086127 -0.000897853 0.000383431 -0.001880781 0.000346671 0.001671846 -0.000839217 -0.001190760 0.000308410 -0.000658013 0.000399072 0.001835495 -0.000402621 -0.000731601 -0.000591608 -0.000158385 -0.002127415 -0.000935145 0.000709580 0.002239152 0.000536743 0.001375097 -0.001117986 -0.000345565 0.002349832 0.001311171 -0.000422106 -0.001745239 -0.000253531 -0.000454796 0.001921862 0.000781744 0.000517255 0.000269051 0.000577372 -0.000935199 0.001091555 0.000146124 -0.000439143 -0.000500188 -0.001678246 -0.001201611 -0.000086162 -0.000395273 -0.001345399 0.000359704 0.001213540 -0.000411281 -0.000775200 0.000026187 0.000704820 0.000474385 -0.000129717 0.000628082 0.000206163 0.000108389 -0.000570221 -0.001770002 -0.000152404 0.001445409 -0.001359239 0.000954543 -0.000020033 0.001777158 -0.000213938 0.014852950 0.004718616 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28976553676 -1165.28976595737 -0.000000420614 -1165.28976595173 0.000000005645 -1165.28976596498 -0.000000013255 -1165.28976596520 -0.000000000213 -1165.28976596512 0.000000000078 -1165.28976596524 -0.000000000123 -1165.28976597 7 1.160425663352e+03 -7.419170611269e+03 2.741962914534e+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) PT339770.800S Wed Jan 12 11:26:56 2022 -1.10167884e+00 -1.49237074e+00 8.72942439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.289766 6.871E-9 2.241E-6 -2.5329817,7.1707109,-4.6377291,4.751746,4.4318852,15.9580415 C01 [X(C18H23N3O4)] -1.811672 -0.6302955 0.7235103 0.000000621 -0.000005168 -0.000000963 -0.000002265 0.000000013 0.000002892 0.000003860 0.000005231 -0.000005310 -0.000002107 0.000002279 0.000001341 -0.000000033 0.000000164 -0.000005434 0.000002559 0.000001836 -0.000002315 0.000002405 0.000003501 -0.000000633 0.000000493 0.000001605 0.000001574 -0.000000584 -0.000000108 -0.000003762 -0.000001434 0.000000063 0.000001610 -0.000004048 -0.000004695 0.000006231 0.000000465 -0.000005092 -0.000001092 -0.000001688 -0.000001233 0.000001327 0.000002731 -0.000006332 -0.000005558 0.000005507 0.000009106 0.000000631 0.000000636 -0.000000324 0.000003106 -0.000002883 -0.000001287 -0.000001495 0.000001782 0.000000686 0.000000613 -0.000004374 0.000000882 0.000000781 -0.000003065 0.000003819 0.000002862 -0.000000584 0.000000254 0.000000699 0.000002986 -0.000000765 -0.000000212 -0.000000131 -0.000004991 0.000001307 0.000000419 0.000000222 0.000001071 -0.000000328 0.000001465 0.000001432 -0.000000343 -0.000001285 -0.000000298 -0.000002104 0.000000066 -0.000000938 -0.000001605 0.000000527 0.000000752 -0.000000981 -0.000001439 -0.000001202 -0.000001299 -0.000000363 -0.000001281 -0.000001006 0.000001136 -0.000000578 -0.000001409 0.000000459 0.000000611 -0.000000906 0.000000089 -0.000000665 -0.000000147 -0.000001702 0.000000236 -0.000000105 -0.000000409 0.000000508 0.000001506 0.000000484 -0.000000492 0.000000484 -0.000001174 0.000000867 0.000001759 -0.000001783 0.000000445 -0.000000063 0.000002759 -0.000000639 0.000000672 0.000000083 0.000001164 -0.000001037 0.000000537 -0.000000238 0.000001213 -0.000002333 -0.000000317 -0.000000270 -0.000000996 -0.000001828 0.000001579 -0.000001473 -0.000000079 -0.000000869 0.000001730 -0.000000194 0.000002074 0.000000889 0.000000537 0.000000982 0.000001726 0.000001821 0.000000935 0.000001342 0.000001103 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-DEPAZ23 PAULAPLA Optimization pefurazoate CONF356 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 CONF356 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/CONF356/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 1.332 1.4636 1.3733 1.3666 1.2127 1.2227 1.4782 1.4842 1.3596 1.4317 1.3884 1.3777 1.31 1.3871 1.5366 1.5349 1.0906 1.5281 1.0927 1.0919 1.4849 1.0879 1.0909 1.0949 1.0936 1.0931 1.3603 1.5195 1.0901 1.0898 1.5371 1.0965 1.0935 1.4351 1.0789 1.5016 1.0928 1.0983 1.3636 1.0769 1.0774 1.358 1.0791 1.0782 1.0791 1.3326 1.0901 1.0858 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.8488 107.1524 117.3408 123.208 116.2772 124.1076 128.3236 106.8937 105.872 112.6191 113.1483 107.3238 111.7893 107.0422 104.2664 112.3012 110.2253 106.8262 110.9477 110.0401 106.2411 113.0792 107.0548 110.0597 109.7759 109.1925 107.5159 124.4478 112.2418 123.1812 125.1174 118.5931 116.2778 111.1093 112.0603 110.3088 107.7951 107.8218 107.5725 116.8682 109.6552 133.4755 112.1631 103.4916 108.3491 111.5893 111.6277 109.2615 113.6737 106.6068 109.6464 109.7727 110.0166 106.8543 106.6962 125.8336 127.4638 112.2492 109.987 108.5732 109.5386 109.2292 107.1222 105.468 121.5555 132.9722 111.2907 121.6123 127.0876 106.192 127.4443 126.363 110.3023 116.048 133.649 110.4528 121.6231 127.9242 125.0716 115.7935 119.1321 121.6411 121.4917 116.8662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2.2461 178.2167 -81.1592 158.4222 42.5102 179.919 -0.4141 0.4397 -179.8196 -55.4115 72.5744 -172.963 103.674 -128.34 -13.8775 -64.0689 174.9059 58.3439 135.3879 14.3627 -102.1993 -151.9857 29.2801 7.3042 -171.43 38.1007 -143.0785 -131.2188 47.602 -172.7571 7.9006 -1.4974 179.1603 171.8893 -7.0713 1.1179 -177.8428 -0.2499 178.6405 -0.7434 179.2272 -55.9696 68.2888 -176.6991 175.3339 -60.4078 54.6043 61.7482 -173.9934 -58.9813 40.9412 -143.0288 169.3575 -14.6125 -75.3452 100.6848 -56.8327 63.8261 -176.3504 179.3104 -60.0309 59.7927 62.0257 -177.3156 -57.492 -74.4456 105.9867 45.0258 -134.5419 162.6591 -16.9086 0.2348 179.3687 179.8254 -1.0408 -59.7338 179.188 63.8642 55.8679 -65.2103 179.4659 178.4517 57.3735 -57.9503 -174.9332 62.8384 -54.0791 -55.6438 -177.8722 65.2103 61.6705 -60.5579 -177.4753 0.0344 179.7419 -179.081 0.6266 -120.1982 59.1812 2.2846 -178.336 119.3265 -61.2941 1.4021 -178.5661 -179.3638 0.6679 -0.2937 -179.9718 179.9946 0.3165 179.7516 -0.6092 0.3913 -179.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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. 0.00096 0.00153 0.00232 0.00265 0.00285 0.00345 0.00584 0.00626 0.00670 0.00809 0.00864 0.01105 0.01205 0.01240 0.01492 0.01582 0.01944 0.02122 0.02218 0.02434 0.02591 0.03109 0.03267 0.03390 0.03738 0.03851 0.03894 0.04044 0.04086 0.04246 0.04323 0.04511 0.04562 0.04566 0.04609 0.04809 0.05078 0.05205 0.05363 0.05478 0.05709 0.05980 0.06059 0.06260 0.06686 0.07077 0.07188 0.07649 0.08286 0.08838 0.08989 0.09373 0.09956 0.10007 0.10130 0.10343 0.10657 0.10687 0.10985 0.11355 0.12037 0.12156 0.12505 0.12672 0.13289 0.13816 0.14370 0.15644 0.15993 0.16299 0.16820 0.17879 0.18654 0.19116 0.20206 0.20784 0.21268 0.21352 0.21953 0.22325 0.22941 0.23758 0.24160 0.24545 0.24652 0.25712 0.26406 0.27395 0.28494 0.28888 0.30227 0.30557 0.30999 0.31214 0.32080 0.32230 0.32573 0.32694 0.32932 0.33108 0.33175 0.33315 0.33560 0.33642 0.33781 0.33994 0.34102 0.34323 0.34340 0.34449 0.34855 0.34941 0.35083 0.35408 0.35435 0.35476 0.36842 0.37006 0.37080 0.37346 0.37371 0.37581 0.37643 0.39524 0.42364 0.42628 0.45721 0.46005 0.46423 0.47157 0.48159 0.54245 0.57733 0.58337 0.61788 0.68850 0.78144 0.82340 Angle between quadratic step and forces= 77.87 degrees. 1 2 0.00034845 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51706 2.76589 2.59516 2.58247 2.29162 2.31051 2.79330 2.80464 2.56922 2.70555 2.62361 2.60343 2.47554 2.62118 2.90368 2.90060 2.06096 2.88772 2.06498 2.06341 2.80602 2.05585 2.06153 2.06900 2.06660 2.06570 2.57052 2.87138 2.05994 2.05937 2.90476 2.07214 2.06648 2.71204 2.03881 2.83763 2.06504 2.07556 2.57689 2.03500 2.03604 2.56628 2.03920 2.03750 2.03918 2.51827 2.06008 2.05181 2.05471 2.05685 1.87016 2.04798 2.15039 2.02942 2.16609 2.23967 1.86565 1.84782 1.96557 1.97481 1.87315 1.95109 1.86824 1.81979 1.96003 1.92380 1.86447 1.93640 1.92056 1.85426 1.97360 1.86846 1.92090 1.91595 1.90577 1.87651 2.17202 1.95899 2.14992 2.18371 2.06984 2.02943 1.93922 1.95582 1.92525 1.88138 1.88185 1.87749 2.03974 1.91384 2.32959 1.95762 1.80627 1.89105 1.94760 1.94827 1.90697 1.98398 1.86064 1.91369 1.91589 1.92015 1.86496 1.86220 2.19621 2.22466 1.95912 1.91964 1.89496 1.91181 1.90641 1.86964 1.84076 2.12154 2.32080 1.94239 2.12254 2.21810 1.85340 2.22432 2.20545 1.92514 2.02542 2.33261 1.92776 2.12272 2.23270 2.18291 2.02098 2.07925 2.12304 2.12043 2.03970 0.03920 3.11047 -1.41650 2.76499 0.74194 3.14018 -0.00723 0.00767 -3.13844 -0.96711 1.26666 -3.01877 1.80945 -2.23996 -0.24221 -1.11821 3.05268 1.01829 2.36297 0.25068 -1.78371 -2.65265 0.51103 0.12748 -2.99202 0.66498 -2.49719 -2.29020 0.83081 -3.01518 0.13789 -0.02613 3.12694 3.00003 -0.12342 0.01951 -3.10394 -0.00436 3.11787 -0.01297 3.12810 -0.97685 1.19186 -3.08398 3.06015 -1.05431 0.95303 1.07771 -3.03676 -1.02942 0.71456 -2.49632 2.95585 -0.25504 -1.31502 1.75728 -0.99192 1.11397 -3.07789 3.12956 -1.04774 1.04358 1.08255 -3.09474 -1.00343 -1.29932 1.84982 0.78585 -2.34820 2.83894 -0.29511 0.00410 3.13057 3.13854 -0.01817 -1.04255 3.12742 1.11464 0.97508 -1.13813 3.13227 3.11457 1.00136 -1.01142 -3.05316 1.09674 -0.94386 -0.97117 -3.10446 1.13814 1.07635 -1.05693 -3.09753 0.00060 3.13709 -3.12555 0.01094 -2.09785 1.03291 0.03987 -3.11255 2.08264 -1.06978 0.02447 -3.11657 -3.13049 0.01166 -0.00513 -3.14110 3.14150 0.00552 3.13726 -0.01063 0.00683 -3.14106 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -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 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00004 0.00003 0.00004 0.00008 -0.00001 0.00002 0.00002 0.00008 0.00007 0.00005 -0.00015 -0.00016 -0.00018 0.00022 0.00025 0.00025 0.00044 0.00047 0.00047 0.00028 0.00028 0.00005 0.00006 -0.00008 -0.00008 -0.00017 -0.00017 -0.00006 -0.00007 0.00002 0.00001 0.00006 0.00008 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00015 -0.00015 -0.00015 -0.00015 -0.00014 -0.00015 -0.00013 -0.00013 -0.00013 -0.00005 -0.00007 -0.00006 -0.00007 -0.00005 -0.00006 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 -0.00011 0.00001 -0.00013 -0.00001 -0.00015 -0.00003 0.00000 -0.00004 -0.00011 -0.00016 0.00025 0.00026 0.00025 0.00027 0.00028 0.00027 0.00023 0.00025 0.00024 -0.00007 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 0.00001 0.00003 0.00005 0.00008 0.00024 0.00022 0.00023 0.00020 0.00024 0.00022 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -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 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00002 0.00004 0.00003 0.00004 0.00008 -0.00001 0.00002 0.00002 0.00008 0.00007 0.00005 -0.00015 -0.00016 -0.00018 0.00022 0.00025 0.00025 0.00044 0.00047 0.00047 0.00028 0.00028 0.00005 0.00006 -0.00008 -0.00008 -0.00017 -0.00017 -0.00006 -0.00007 0.00002 0.00001 0.00006 0.00008 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00015 -0.00015 -0.00015 -0.00015 -0.00014 -0.00015 -0.00013 -0.00013 -0.00013 -0.00005 -0.00007 -0.00006 -0.00007 -0.00005 -0.00006 0.00011 0.00011 0.00011 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 -0.00011 0.00001 -0.00013 -0.00001 -0.00015 -0.00003 0.00000 -0.00004 -0.00011 -0.00016 0.00025 0.00026 0.00025 0.00027 0.00028 0.00027 0.00023 0.00025 0.00024 -0.00007 -0.00007 -0.00007 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00008 0.00001 0.00003 0.00005 0.00008 0.00024 0.00022 0.00023 0.00020 0.00024 0.00022 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 2.51706 2.76585 2.59514 2.58246 2.29161 2.31051 2.79331 2.80464 2.56922 2.70553 2.62360 2.60342 2.47554 2.62117 2.90367 2.90059 2.06097 2.88771 2.06498 2.06341 2.80603 2.05585 2.06153 2.06900 2.06660 2.06570 2.57052 2.87138 2.05994 2.05938 2.90476 2.07214 2.06648 2.71203 2.03881 2.83763 2.06504 2.07556 2.57689 2.03500 2.03604 2.56628 2.03920 2.03750 2.03918 2.51827 2.06008 2.05181 2.05471 2.05686 1.87017 2.04798 2.15034 2.02940 2.16610 2.23966 1.86565 1.84781 1.96557 1.97481 1.87316 1.95109 1.86826 1.81977 1.96004 1.92379 1.86448 1.93640 1.92055 1.85426 1.97362 1.86845 1.92092 1.91592 1.90578 1.87650 2.17203 1.95897 2.14993 2.18370 2.06985 2.02943 1.93923 1.95583 1.92525 1.88138 1.88184 1.87749 2.03974 1.91384 2.32958 1.95763 1.80628 1.89105 1.94759 1.94826 1.90696 1.98396 1.86063 1.91371 1.91590 1.92015 1.86497 1.86220 2.19620 2.22467 1.95910 1.91962 1.89496 1.91182 1.90642 1.86964 1.84076 2.12155 2.32081 1.94239 2.12255 2.21808 1.85340 2.22433 2.20544 1.92514 2.02542 2.33262 1.92777 2.12273 2.23269 2.18290 2.02098 2.07925 2.12304 2.12043 2.03970 0.03924 3.11049 -1.41646 2.76502 0.74199 3.14026 -0.00724 0.00769 -3.13843 -0.96704 1.26674 -3.01872 1.80930 -2.24011 -0.24239 -1.11799 3.05294 1.01855 2.36340 0.25115 -1.78324 -2.65237 0.51132 0.12753 -2.99196 0.66491 -2.49727 -2.29037 0.83064 -3.01524 0.13782 -0.02612 3.12694 3.00009 -0.12334 0.01949 -3.10394 -0.00434 3.11786 -0.01298 3.12812 -0.97701 1.19171 -3.08413 3.06001 -1.05446 0.95288 1.07758 -3.03689 -1.02955 0.71450 -2.49639 2.95579 -0.25511 -1.31507 1.75722 -0.99181 1.11409 -3.07778 3.12966 -1.04762 1.04369 1.08267 -3.09462 -1.00330 -1.29943 1.84983 0.78572 -2.34821 2.83879 -0.29514 0.00410 3.13053 3.13843 -0.01832 -1.04230 3.12768 1.11489 0.97535 -1.13785 3.13254 3.11480 1.00161 -1.01119 -3.05323 1.09667 -0.94392 -0.97126 -3.10455 1.13805 1.07627 -1.05702 -3.09761 0.00061 3.13712 -3.12550 0.01101 -2.09761 1.03313 0.04010 -3.11235 2.08288 -1.06956 0.02447 -3.11660 -3.13048 0.01164 -0.00514 -3.14112 3.14146 0.00549 3.13722 -0.01067 0.00682 -3.14107 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001770 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.975957e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 21 21 22 23 24 24 25 25 11 15 14 22 11 12 8 10 12 12 19 20 20 23 9 11 26 13 27 28 14 29 30 31 32 33 17 16 34 35 18 36 37 21 38 24 39 40 23 41 42 22 43 44 45 25 46 47 48 1.332 1.4636 1.3733 1.3666 1.2127 1.2227 1.4782 1.4842 1.3596 1.4317 1.3884 1.3777 1.31 1.3871 1.5366 1.5349 1.0906 1.5281 1.0927 1.0919 1.4849 1.0879 1.0909 1.0949 1.0936 1.0931 1.3603 1.5195 1.0901 1.0898 1.5371 1.0965 1.0935 1.4351 1.0789 1.5016 1.0928 1.0983 1.3636 1.0769 1.0774 1.358 1.0791 1.0782 1.0791 1.3326 1.0901 1.0858 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 117.8488 107.1524 117.3408 123.208 116.2772 124.1076 128.3236 106.8937 105.872 112.6191 113.1483 107.3238 111.7893 107.0422 104.2664 112.3012 110.2253 106.8262 110.9477 110.0401 106.2411 113.0792 107.0548 110.0597 109.7759 109.1925 107.5159 124.4478 112.2418 123.1812 125.1174 118.5931 116.2778 111.1093 112.0603 110.3088 107.7951 107.8218 107.5725 116.8682 109.6552 133.4755 112.1631 103.4916 108.3491 111.5893 111.6277 109.2615 113.6737 106.6068 109.6464 109.7727 110.0166 106.8543 106.6962 125.8336 127.4638 112.2492 109.987 108.5732 109.5386 109.2292 107.1222 105.468 121.5555 132.9722 111.2907 121.6123 127.0876 106.192 127.4443 126.363 110.3023 116.048 133.649 110.4528 121.6231 127.9242 125.0716 115.7935 119.1321 121.6411 121.4917 116.8662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.2461 178.2167 -81.1592 158.4222 42.5102 179.919 -0.4141 0.4397 -179.8196 -55.4115 72.5744 -172.963 103.674 -128.34 -13.8775 -64.0689 174.9059 58.3439 135.3879 14.3627 -102.1993 -151.9857 29.2801 7.3042 -171.43 38.1007 -143.0785 -131.2188 47.602 -172.7571 7.9006 -1.4974 179.1603 171.8893 -7.0713 1.1179 -177.8428 -0.2499 178.6405 -0.7434 179.2272 -55.9696 68.2888 -176.6991 175.3339 -60.4078 54.6043 61.7482 -173.9934 -58.9813 40.9412 -143.0288 169.3575 -14.6125 -75.3452 100.6848 -56.8327 63.8261 -176.3504 179.3104 -60.0309 59.7927 62.0257 -177.3156 -57.492 -74.4456 105.9867 45.0258 -134.5419 162.6591 -16.9086 0.2348 179.3687 179.8254 -1.0408 -59.7338 179.188 63.8642 55.8679 -65.2103 179.4659 178.4517 57.3735 -57.9503 -174.9332 62.8384 -54.0791 -55.6438 -177.8722 65.2103 61.6705 -60.5579 -177.4753 0.0344 179.7419 -179.081 0.6266 -120.1982 59.1812 2.2846 -178.336 119.3265 -61.2941 1.4021 -178.5661 -179.3638 0.6679 -0.2937 -179.9718 179.9946 0.3165 179.7516 -0.6092 0.3913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2351.5485683686 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 -0.0590205667 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.075008 0.000000 2.252126 4.298373 0.000000 4.720018 4.308290 5.858159 0.000000 2.775083 3.112815 3.578862 2.292563 0.000000 3.791927 4.911242 5.018800 2.284789 2.371027 0.000000 4.410231 6.330122 5.778880 4.395856 4.269443 2.219163 0.000000 2.382835 3.874918 2.421570 3.600664 1.478150 2.874818 4.271951 0.000000 3.717866 4.813311 2.816119 4.338178 2.508589 3.976940 5.468944 1.536560 0.000000 3.479539 2.435980 4.042362 2.743935 1.484150 3.717889 5.686956 2.530371 3.032079 0.000000 1.331972 3.549316 1.212672 4.751331 2.514911 3.898147 4.794244 1.534931 2.543220 3.201690 0.000000 3.659300 3.939432 4.769473 1.222669 1.359570 1.431713 3.602753 2.496928 3.462030 2.416145 3.642104 0.000000 4.923754 5.728556 4.319564 4.022279 2.985025 3.919176 5.591479 2.545230 1.528113 3.522197 3.906751 3.421828 0.000000 3.098404 1.373299 3.657263 4.023086 2.476966 4.703630 6.371567 3.091453 3.692040 1.484881 3.018251 3.583589 4.606035 0.000000 1.463647 3.609608 2.717982 6.082247 4.195767 5.140456 5.387455 3.756527 4.933562 4.681716 2.395376 5.074184 6.260959 3.921991 0.000000 2.475683 5.104246 3.218588 7.041142 5.189463 5.662988 5.352663 4.471521 5.585156 5.932433 3.150950 5.934584 6.885686 5.339406 1.519468 0.000000 3.583122 2.234484 3.456954 5.305479 3.549157 5.838169 7.387442 3.707907 3.971514 2.614313 3.277562 4.793778 5.090822 1.360259 4.063348 5.440646 0.000000 3.020830 5.724051 4.249012 6.897331 5.403913 5.212878 4.363319 4.825185 6.105635 6.398998 3.863027 5.812711 7.187561 6.069443 2.558748 1.537132 6.460097 0.000000 5.116024 6.244347 6.188354 2.888918 3.599499 1.388353 2.259498 4.003475 4.832811 4.871694 5.141170 2.491296 4.393187 5.997808 6.433048 6.795291 7.136125 6.165394 0.000000 3.282935 5.045143 4.779670 3.477556 3.036044 1.377674 1.309997 3.167261 4.504365 4.427800 3.691727 2.528637 4.796171 5.063045 4.414830 4.681185 6.096426 3.992206 2.221972 0.000000 3.840600 2.235982 4.041750 6.209908 4.538537 6.638345 7.949460 4.717389 5.220697 3.717651 3.930455 5.700160 6.426276 2.243138 3.829905 5.254176 1.435150 6.366946 7.998519 6.673817 0.000000 3.536016 1.366582 4.481462 5.670046 4.289017 6.117343 7.334458 4.753016 5.589496 3.592869 4.038372 5.236271 6.694310 2.204642 3.538170 5.040890 2.234016 5.912959 7.482170 6.076258 1.358018 0.000000 5.378116 6.962457 6.547955 4.110849 4.522204 2.190170 1.387071 4.673741 5.627330 5.902926 5.552154 3.570835 5.366016 6.854887 6.523314 6.604350 7.943569 5.711738 1.363630 2.152662 8.676454 8.102881 0.000000 4.434254 7.211630 5.270790 8.206483 6.747758 6.332254 5.093791 6.021773 7.173417 7.813729 5.088593 7.100380 8.217673 7.513389 3.885449 2.522999 7.822280 1.501611 7.098157 5.046520 7.712223 7.333676 6.423940 0.000000 5.191645 8.111107 5.830563 8.508733 7.171184 6.431655 4.908387 6.351755 7.397305 8.384497 5.650579 7.390825 8.281553 8.282755 4.921218 3.590716 8.651778 2.516009 6.969240 5.154971 8.710323 8.373861 6.128279 1.332609 0.000000 2.702600 4.689880 2.938203 3.748454 2.081932 2.364274 3.400260 1.090616 2.129021 3.423381 2.090578 2.562861 2.761335 4.080656 4.044914 4.442509 4.761048 4.488711 3.323410 2.487521 5.679162 5.598422 3.797356 5.547137 5.683733 0.000000 3.966295 4.494936 2.869339 4.706848 2.835925 4.751748 6.369780 2.171645 1.092740 2.802774 2.794658 3.975162 2.173291 3.222897 5.046906 5.882726 3.232328 6.613936 5.704335 5.300166 4.566803 5.133212 6.573909 7.749594 8.111073 3.042344 0.000000 3.976920 5.564102 2.585355 5.302918 3.415176 4.584949 5.716921 2.127116 1.091911 4.041944 2.695569 4.333533 2.161240 4.499221 5.016904 5.408607 4.575320 5.979115 5.361104 4.890145 5.718037 6.187398 5.959142 6.872010 7.001651 2.403161 1.747502 0.000000 4.204289 2.625785 5.074090 2.264550 2.081666 3.830763 5.880445 3.418642 3.979046 1.087907 4.151369 2.428148 4.186227 2.116964 5.376698 6.663034 3.349319 6.988413 4.868901 4.667786 4.267631 3.898395 5.977154 8.433893 9.010339 4.156397 3.806868 5.025764 0.000000 4.219588 3.323231 4.242887 3.253358 2.122141 4.306934 6.348153 2.792726 2.694153 1.090915 3.624588 3.019427 2.996744 2.111875 5.414853 6.602840 2.795537 7.161062 5.311104 5.147744 4.122204 4.304907 6.425639 8.517875 9.017227 3.727232 2.246057 3.737097 1.757278 0.000000 5.099429 6.284580 4.687815 4.065438 3.289407 3.501343 4.925808 2.784438 2.176919 4.173066 4.190425 3.400274 1.094867 5.305065 6.461397 6.904062 5.908701 6.990757 3.710705 4.343967 7.168948 7.309558 4.571402 7.911632 7.820158 2.554398 3.085399 2.527240 4.749285 3.852745 0.000000 5.131784 5.388274 4.878617 3.271362 2.716587 3.756061 5.713401 2.852597 2.187780 3.005559 4.289599 2.963362 1.093596 4.296310 6.525150 7.324002 4.956462 7.587309 4.223145 4.845177 6.308893 6.467917 5.384387 8.731033 8.872513 3.201199 2.542048 3.083287 3.447308 2.431740 1.768201 0.000000 5.827499 6.554298 4.890769 4.982123 4.007561 4.988555 6.593059 3.490559 2.165544 4.332526 4.700035 4.483305 1.093122 5.332712 7.091079 7.679253 5.622536 8.073985 5.355359 5.856348 7.006115 7.433182 6.308372 9.038633 9.059367 3.734271 2.514226 2.485763 4.999430 3.605370 1.768119 1.764285 0.000000 2.018658 3.358845 3.717316 6.086337 4.485978 5.305205 5.515673 4.381617 5.676050 4.869552 3.210728 5.207681 6.910121 4.043204 1.090073 2.171622 4.342188 2.801457 6.604834 4.548070 3.879233 3.235222 6.680310 4.175154 5.307976 4.670673 5.761390 5.900928 5.375912 5.740731 7.105125 7.031512 7.803894 0.000000 2.081855 3.571782 2.498381 6.568635 4.535369 5.870221 6.344531 4.033859 4.958165 4.740743 2.561372 5.603034 6.392731 3.744112 1.089771 2.171868 3.522002 3.507490 7.196866 5.307114 3.147362 3.185964 7.407820 4.687857 5.730483 4.531571 4.854756 5.005291 5.519009 5.344629 6.749563 6.674214 7.113019 1.777529 0.000000 3.387956 5.642852 3.981607 8.004220 6.155569 6.709336 6.337584 5.481536 6.538215 6.765488 4.079155 6.935506 7.893605 5.997369 2.112707 1.096528 5.949275 2.169223 7.851926 5.703527 5.523979 5.332716 7.626763 2.740700 3.956446 5.520339 6.735734 6.332150 7.478787 7.442709 7.960075 8.326811 8.652280 2.495783 2.444512 0.000000 2.760121 5.572549 2.705512 7.258244 5.258029 5.801584 5.542515 4.266350 5.151782 6.046241 2.954727 6.088778 6.481835 5.544868 2.149862 1.093536 5.519075 2.170097 6.872716 4.912516 5.521308 5.545221 6.703693 2.789698 3.565621 4.197960 5.483230 4.782887 6.893642 6.562222 6.490549 7.062162 7.173581 3.067845 2.493633 1.758841 0.000000 4.166806 3.274299 3.438836 5.750410 3.925246 6.262243 7.864303 3.836353 3.675320 3.020412 3.526089 5.219977 4.781640 2.175462 4.692838 5.928262 1.078889 7.017897 7.487346 6.606804 2.259928 3.281588 8.337933 8.300034 9.043874 4.911838 2.742189 4.184825 3.860641 2.807032 5.700790 4.749327 5.121537 5.151003 4.067206 6.455309 5.814141 0.000000 2.728786 5.556061 4.015992 6.079174 4.690887 4.236605 3.338583 4.108930 5.417121 5.849039 3.440746 4.969625 6.356387 5.764268 2.835599 2.169151 6.305285 1.092773 5.122273 2.998572 6.440089 5.985497 4.659854 2.132269 2.633837 3.607805 6.053159 5.333413 6.420099 6.581142 6.064044 6.752293 7.273814 3.169772 3.833484 3.072947 2.508796 6.819265 0.000000 3.297395 5.542504 4.930640 6.882887 5.612109 5.359771 4.509922 5.308666 6.705395 6.516330 4.394483 5.911236 7.747022 6.124652 2.748806 2.155138 6.616314 1.098340 6.333058 4.122396 6.372247 5.709720 5.881860 2.132501 3.207019 5.044857 7.158147 6.725973 6.966207 7.391192 7.579096 8.012809 8.695375 2.542172 3.751557 2.519128 3.064388 7.311778 1.762734 0.000000 5.896923 6.688760 6.807809 2.797655 3.952657 2.156854 3.320606 4.482336 5.051863 5.039656 5.790575 2.771455 4.303439 6.326625 7.276842 7.735039 7.477319 7.192461 1.076877 3.245296 8.449347 7.985469 2.240778 8.146731 8.003307 3.930886 5.871767 5.662965 4.923258 5.322823 3.634485 3.973220 5.163569 7.458994 7.963520 8.800367 7.769811 7.754469 6.152250 7.365811 0.000000 2.366555 4.364834 4.143633 3.866465 2.931441 2.148235 2.139908 2.970293 4.458377 4.199406 3.055625 2.840457 5.072779 4.524101 3.381557 3.718204 5.468337 3.136507 3.247442 1.077424 5.879757 5.253624 3.206677 4.368808 4.725394 2.517380 5.120984 4.807540 4.542589 5.020432 4.802506 5.162323 6.128222 3.476792 4.316720 4.712402 4.076146 6.060486 2.265118 3.215954 4.220930 0.000000 4.591269 3.276585 4.503751 7.281139 5.545588 7.640696 8.856558 5.572049 5.960879 4.743377 4.636740 6.744255 7.234864 3.290070 4.308417 5.605547 2.259923 6.860917 9.005902 7.605077 1.079098 2.178617 9.639604 8.108897 9.159214 6.522297 5.241253 6.331572 5.318324 5.044279 8.006252 7.193101 7.727316 4.393892 3.437652 5.694749 5.826986 2.747491 7.063716 6.891617 9.477124 6.763001 0.000000 4.046968 2.079449 5.257732 6.264743 5.072798 6.647442 7.664241 5.584162 6.550618 4.490254 4.790532 5.875070 7.649108 3.200429 3.782275 5.205306 3.304662 5.984365 7.998313 6.468377 2.242327 1.078197 8.516620 7.368586 8.494623 6.330116 6.163075 7.121894 4.653357 5.287789 8.196568 7.408116 8.434546 3.196035 3.532459 5.341812 5.874961 4.336572 6.188408 5.604086 8.559984 5.588877 2.743468 0.000000 6.392824 8.035181 7.492505 5.022454 5.572827 3.246297 2.158237 5.669274 6.523316 6.945230 6.548500 4.590129 6.145139 7.928440 7.484424 7.439099 9.011207 6.434894 2.198340 3.176287 9.751336 9.173095 1.079085 6.964559 6.497112 4.741190 7.508936 6.781626 6.991735 7.423296 5.251535 6.195434 7.010142 7.642815 8.392218 8.438744 7.507470 9.380173 5.398491 6.613046 2.761643 4.194164 10.708244 9.564798 0.000000 5.076916 7.683213 5.847014 9.091964 7.575680 7.315247 6.126378 6.865362 7.998082 8.533109 5.783395 8.002720 9.129197 8.074969 4.245011 2.846026 8.272533 2.206321 8.133642 6.033772 7.992579 7.626825 7.474630 1.090148 2.092541 6.489916 8.484400 7.677537 9.158123 9.254118 8.888087 9.639899 9.929446 4.440393 4.917846 2.620025 3.195891 8.771918 3.086604 2.554589 9.184075 5.280160 8.268759 7.554178 8.015208 0.000000 6.239708 9.161622 6.738940 9.564128 8.236943 7.450747 5.823153 7.371979 8.346380 9.452988 6.655945 8.448581 9.215761 9.333594 5.881718 4.472575 9.651288 3.504601 7.905090 6.179069 9.675607 9.369762 6.984911 2.114907 1.085770 6.684950 9.065551 7.874844 10.091942 10.063237 8.720075 9.853353 9.946417 6.264137 6.629433 4.665547 4.383249 10.013091 3.716888 4.118526 8.927847 5.796211 10.066546 9.460007 7.241582 2.433079 0.000000 5.006574 7.953932 5.637228 7.839906 6.624946 5.669060 4.065287 5.805124 6.815068 7.936547 5.346849 6.730657 7.550541 8.020654 5.050389 3.903749 8.491454 2.779872 6.076963 4.444209 8.717535 8.382326 5.194322 2.114681 1.087305 5.009754 7.627336 6.439081 8.541189 8.525822 6.993538 8.145092 8.331583 5.490656 5.906603 4.514426 3.784013 8.844485 2.442241 3.516404 7.088372 4.204460 9.263970 8.598449 5.516643 3.073011 1.851524 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2359392 0.2105815 0.1410018 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= 1.69D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28976596521 -1165.28976596517 0.000000000039 -1165.28976597 2 1.160425663209e+03 -7.419170612168e+03 2.741962915575e+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. 14851 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= 790000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.30D+02 4.02D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 3.70D+01 1.01D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.71D-01 4.76D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.06D-03 4.24D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.35D-06 1.84D-04. 123 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.87D-09 5.26D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.21D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.77D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 882 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.992 17.933 358.773 -6.579 0.891 282.726 342.692 14.065 383.126 -7.057 -6.455 325.487 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT174981S Wed Jan 12 13:11:17 2022 -1.10167921e+00 -1.49237048e+00 8.72942954e-01 3.24991754e+02 1.79331268e+01 3.58772600e+02 -6.57906144e+00 8.90574069e-01 2.82726219e+02 -7.1479 -0.0009 -0.0003 0.0005 3.9508 9.7908 20.2091 21.9729 35.1400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8510 21.6535 34.9954 46.3658 50.8189 59.1819 63.0151 74.2384 79.5808 86.6098 101.1498 106.0834 113.3269 135.0034 159.1801 164.5578 206.6061 223.2746 228.6852 262.9241 264.1024 283.4691 301.6927 337.0492 352.9316 364.2206 378.3300 415.2540 429.3603 437.9164 498.0228 527.5593 557.9383 599.8739 610.7815 645.0478 647.0780 663.1763 673.8218 715.2670 751.8502 756.7573 760.9481 770.5233 780.9798 791.9043 839.9398 845.8582 861.3893 866.9396 874.4803 888.0276 891.1723 895.0236 901.5451 920.1492 921.6523 935.6231 945.8891 954.4110 964.1808 979.3333 1000.2336 1020.4612 1030.5937 1035.6036 1052.8276 1065.7882 1087.6374 1088.6027 1095.6067 1101.8953 1120.6663 1135.3693 1156.4703 1158.6633 1173.6066 1209.1488 1229.6485 1234.9392 1245.5692 1249.0092 1278.1183 1281.0258 1294.6474 1304.6487 1312.0757 1314.0234 1318.8407 1322.5862 1333.5216 1349.8171 1373.6067 1381.6392 1391.2109 1400.3999 1405.3866 1413.5529 1418.3788 1435.4320 1442.7554 1466.9549 1474.2772 1484.9561 1487.8968 1492.1887 1494.1853 1503.7173 1509.0380 1528.0425 1550.8092 1635.5193 1685.0575 1692.0717 1733.8599 3001.0800 3023.0412 3026.6726 3057.0325 3068.1125 3077.0208 3080.9787 3087.2095 3087.9798 3090.6712 3094.7694 3106.4054 3108.8919 3117.7854 3136.1094 3142.4953 3198.5186 3238.6303 3244.2695 3249.6353 3269.8322 3272.5923 3281.8282 4.8399 4.4741 3.7798 3.5762 5.5380 4.9315 3.6150 3.6829 5.4427 4.9030 3.6224 6.0631 3.9344 2.8214 3.9734 2.8978 3.1525 3.0615 4.0891 4.9662 1.4319 2.9962 4.6529 3.9637 3.8600 3.3246 2.2230 5.3985 3.9324 2.2554 3.5524 2.6815 4.3606 5.0316 2.9196 3.5227 1.6219 4.3922 3.9083 3.6721 1.4000 1.3488 3.2153 3.1100 1.8206 2.2038 1.5239 2.2155 2.5647 1.3464 2.3441 1.6780 1.6627 1.4234 5.9406 5.1925 3.7180 2.2032 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF356/o #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 CONF356 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 2351.5485683686 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 -0.0590205667 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075008 0.000000 2.252126 4.298373 0.000000 4.720018 4.308290 5.858159 0.000000 2.775083 3.112815 3.578862 2.292563 0.000000 3.791927 4.911242 5.018800 2.284789 2.371027 0.000000 4.410231 6.330122 5.778880 4.395856 4.269443 2.219163 0.000000 2.382835 3.874918 2.421570 3.600664 1.478150 2.874818 4.271951 0.000000 3.717866 4.813311 2.816119 4.338178 2.508589 3.976940 5.468944 1.536560 0.000000 3.479539 2.435980 4.042362 2.743935 1.484150 3.717889 5.686956 2.530371 3.032079 0.000000 1.331972 3.549316 1.212672 4.751331 2.514911 3.898147 4.794244 1.534931 2.543220 3.201690 0.000000 3.659300 3.939432 4.769473 1.222669 1.359570 1.431713 3.602753 2.496928 3.462030 2.416145 3.642104 0.000000 4.923754 5.728556 4.319564 4.022279 2.985025 3.919176 5.591479 2.545230 1.528113 3.522197 3.906751 3.421828 0.000000 3.098404 1.373299 3.657263 4.023086 2.476966 4.703630 6.371567 3.091453 3.692040 1.484881 3.018251 3.583589 4.606035 0.000000 1.463647 3.609608 2.717982 6.082247 4.195767 5.140456 5.387455 3.756527 4.933562 4.681716 2.395376 5.074184 6.260959 3.921991 0.000000 2.475683 5.104246 3.218588 7.041142 5.189463 5.662988 5.352663 4.471521 5.585156 5.932433 3.150950 5.934584 6.885686 5.339406 1.519468 0.000000 3.583122 2.234484 3.456954 5.305479 3.549157 5.838169 7.387442 3.707907 3.971514 2.614313 3.277562 4.793778 5.090822 1.360259 4.063348 5.440646 0.000000 3.020830 5.724051 4.249012 6.897331 5.403913 5.212878 4.363319 4.825185 6.105635 6.398998 3.863027 5.812711 7.187561 6.069443 2.558748 1.537132 6.460097 0.000000 5.116024 6.244347 6.188354 2.888918 3.599499 1.388353 2.259498 4.003475 4.832811 4.871694 5.141170 2.491296 4.393187 5.997808 6.433048 6.795291 7.136125 6.165394 0.000000 3.282935 5.045143 4.779670 3.477556 3.036044 1.377674 1.309997 3.167261 4.504365 4.427800 3.691727 2.528637 4.796171 5.063045 4.414830 4.681185 6.096426 3.992206 2.221972 0.000000 3.840600 2.235982 4.041750 6.209908 4.538537 6.638345 7.949460 4.717389 5.220697 3.717651 3.930455 5.700160 6.426276 2.243138 3.829905 5.254176 1.435150 6.366946 7.998519 6.673817 0.000000 3.536016 1.366582 4.481462 5.670046 4.289017 6.117343 7.334458 4.753016 5.589496 3.592869 4.038372 5.236271 6.694310 2.204642 3.538170 5.040890 2.234016 5.912959 7.482170 6.076258 1.358018 0.000000 5.378116 6.962457 6.547955 4.110849 4.522204 2.190170 1.387071 4.673741 5.627330 5.902926 5.552154 3.570835 5.366016 6.854887 6.523314 6.604350 7.943569 5.711738 1.363630 2.152662 8.676454 8.102881 0.000000 4.434254 7.211630 5.270790 8.206483 6.747758 6.332254 5.093791 6.021773 7.173417 7.813729 5.088593 7.100380 8.217673 7.513389 3.885449 2.522999 7.822280 1.501611 7.098157 5.046520 7.712223 7.333676 6.423940 0.000000 5.191645 8.111107 5.830563 8.508733 7.171184 6.431655 4.908387 6.351755 7.397305 8.384497 5.650579 7.390825 8.281553 8.282755 4.921218 3.590716 8.651778 2.516009 6.969240 5.154971 8.710323 8.373861 6.128279 1.332609 0.000000 2.702600 4.689880 2.938203 3.748454 2.081932 2.364274 3.400260 1.090616 2.129021 3.423381 2.090578 2.562861 2.761335 4.080656 4.044914 4.442509 4.761048 4.488711 3.323410 2.487521 5.679162 5.598422 3.797356 5.547137 5.683733 0.000000 3.966295 4.494936 2.869339 4.706848 2.835925 4.751748 6.369780 2.171645 1.092740 2.802774 2.794658 3.975162 2.173291 3.222897 5.046906 5.882726 3.232328 6.613936 5.704335 5.300166 4.566803 5.133212 6.573909 7.749594 8.111073 3.042344 0.000000 3.976920 5.564102 2.585355 5.302918 3.415176 4.584949 5.716921 2.127116 1.091911 4.041944 2.695569 4.333533 2.161240 4.499221 5.016904 5.408607 4.575320 5.979115 5.361104 4.890145 5.718037 6.187398 5.959142 6.872010 7.001651 2.403161 1.747502 0.000000 4.204289 2.625785 5.074090 2.264550 2.081666 3.830763 5.880445 3.418642 3.979046 1.087907 4.151369 2.428148 4.186227 2.116964 5.376698 6.663034 3.349319 6.988413 4.868901 4.667786 4.267631 3.898395 5.977154 8.433893 9.010339 4.156397 3.806868 5.025764 0.000000 4.219588 3.323231 4.242887 3.253358 2.122141 4.306934 6.348153 2.792726 2.694153 1.090915 3.624588 3.019427 2.996744 2.111875 5.414853 6.602840 2.795537 7.161062 5.311104 5.147744 4.122204 4.304907 6.425639 8.517875 9.017227 3.727232 2.246057 3.737097 1.757278 0.000000 5.099429 6.284580 4.687815 4.065438 3.289407 3.501343 4.925808 2.784438 2.176919 4.173066 4.190425 3.400274 1.094867 5.305065 6.461397 6.904062 5.908701 6.990757 3.710705 4.343967 7.168948 7.309558 4.571402 7.911632 7.820158 2.554398 3.085399 2.527240 4.749285 3.852745 0.000000 5.131784 5.388274 4.878617 3.271362 2.716587 3.756061 5.713401 2.852597 2.187780 3.005559 4.289599 2.963362 1.093596 4.296310 6.525150 7.324002 4.956462 7.587309 4.223145 4.845177 6.308893 6.467917 5.384387 8.731033 8.872513 3.201199 2.542048 3.083287 3.447308 2.431740 1.768201 0.000000 5.827499 6.554298 4.890769 4.982123 4.007561 4.988555 6.593059 3.490559 2.165544 4.332526 4.700035 4.483305 1.093122 5.332712 7.091079 7.679253 5.622536 8.073985 5.355359 5.856348 7.006115 7.433182 6.308372 9.038633 9.059367 3.734271 2.514226 2.485763 4.999430 3.605370 1.768119 1.764285 0.000000 2.018658 3.358845 3.717316 6.086337 4.485978 5.305205 5.515673 4.381617 5.676050 4.869552 3.210728 5.207681 6.910121 4.043204 1.090073 2.171622 4.342188 2.801457 6.604834 4.548070 3.879233 3.235222 6.680310 4.175154 5.307976 4.670673 5.761390 5.900928 5.375912 5.740731 7.105125 7.031512 7.803894 0.000000 2.081855 3.571782 2.498381 6.568635 4.535369 5.870221 6.344531 4.033859 4.958165 4.740743 2.561372 5.603034 6.392731 3.744112 1.089771 2.171868 3.522002 3.507490 7.196866 5.307114 3.147362 3.185964 7.407820 4.687857 5.730483 4.531571 4.854756 5.005291 5.519009 5.344629 6.749563 6.674214 7.113019 1.777529 0.000000 3.387956 5.642852 3.981607 8.004220 6.155569 6.709336 6.337584 5.481536 6.538215 6.765488 4.079155 6.935506 7.893605 5.997369 2.112707 1.096528 5.949275 2.169223 7.851926 5.703527 5.523979 5.332716 7.626763 2.740700 3.956446 5.520339 6.735734 6.332150 7.478787 7.442709 7.960075 8.326811 8.652280 2.495783 2.444512 0.000000 2.760121 5.572549 2.705512 7.258244 5.258029 5.801584 5.542515 4.266350 5.151782 6.046241 2.954727 6.088778 6.481835 5.544868 2.149862 1.093536 5.519075 2.170097 6.872716 4.912516 5.521308 5.545221 6.703693 2.789698 3.565621 4.197960 5.483230 4.782887 6.893642 6.562222 6.490549 7.062162 7.173581 3.067845 2.493633 1.758841 0.000000 4.166806 3.274299 3.438836 5.750410 3.925246 6.262243 7.864303 3.836353 3.675320 3.020412 3.526089 5.219977 4.781640 2.175462 4.692838 5.928262 1.078889 7.017897 7.487346 6.606804 2.259928 3.281588 8.337933 8.300034 9.043874 4.911838 2.742189 4.184825 3.860641 2.807032 5.700790 4.749327 5.121537 5.151003 4.067206 6.455309 5.814141 0.000000 2.728786 5.556061 4.015992 6.079174 4.690887 4.236605 3.338583 4.108930 5.417121 5.849039 3.440746 4.969625 6.356387 5.764268 2.835599 2.169151 6.305285 1.092773 5.122273 2.998572 6.440089 5.985497 4.659854 2.132269 2.633837 3.607805 6.053159 5.333413 6.420099 6.581142 6.064044 6.752293 7.273814 3.169772 3.833484 3.072947 2.508796 6.819265 0.000000 3.297395 5.542504 4.930640 6.882887 5.612109 5.359771 4.509922 5.308666 6.705395 6.516330 4.394483 5.911236 7.747022 6.124652 2.748806 2.155138 6.616314 1.098340 6.333058 4.122396 6.372247 5.709720 5.881860 2.132501 3.207019 5.044857 7.158147 6.725973 6.966207 7.391192 7.579096 8.012809 8.695375 2.542172 3.751557 2.519128 3.064388 7.311778 1.762734 0.000000 5.896923 6.688760 6.807809 2.797655 3.952657 2.156854 3.320606 4.482336 5.051863 5.039656 5.790575 2.771455 4.303439 6.326625 7.276842 7.735039 7.477319 7.192461 1.076877 3.245296 8.449347 7.985469 2.240778 8.146731 8.003307 3.930886 5.871767 5.662965 4.923258 5.322823 3.634485 3.973220 5.163569 7.458994 7.963520 8.800367 7.769811 7.754469 6.152250 7.365811 0.000000 2.366555 4.364834 4.143633 3.866465 2.931441 2.148235 2.139908 2.970293 4.458377 4.199406 3.055625 2.840457 5.072779 4.524101 3.381557 3.718204 5.468337 3.136507 3.247442 1.077424 5.879757 5.253624 3.206677 4.368808 4.725394 2.517380 5.120984 4.807540 4.542589 5.020432 4.802506 5.162323 6.128222 3.476792 4.316720 4.712402 4.076146 6.060486 2.265118 3.215954 4.220930 0.000000 4.591269 3.276585 4.503751 7.281139 5.545588 7.640696 8.856558 5.572049 5.960879 4.743377 4.636740 6.744255 7.234864 3.290070 4.308417 5.605547 2.259923 6.860917 9.005902 7.605077 1.079098 2.178617 9.639604 8.108897 9.159214 6.522297 5.241253 6.331572 5.318324 5.044279 8.006252 7.193101 7.727316 4.393892 3.437652 5.694749 5.826986 2.747491 7.063716 6.891617 9.477124 6.763001 0.000000 4.046968 2.079449 5.257732 6.264743 5.072798 6.647442 7.664241 5.584162 6.550618 4.490254 4.790532 5.875070 7.649108 3.200429 3.782275 5.205306 3.304662 5.984365 7.998313 6.468377 2.242327 1.078197 8.516620 7.368586 8.494623 6.330116 6.163075 7.121894 4.653357 5.287789 8.196568 7.408116 8.434546 3.196035 3.532459 5.341812 5.874961 4.336572 6.188408 5.604086 8.559984 5.588877 2.743468 0.000000 6.392824 8.035181 7.492505 5.022454 5.572827 3.246297 2.158237 5.669274 6.523316 6.945230 6.548500 4.590129 6.145139 7.928440 7.484424 7.439099 9.011207 6.434894 2.198340 3.176287 9.751336 9.173095 1.079085 6.964559 6.497112 4.741190 7.508936 6.781626 6.991735 7.423296 5.251535 6.195434 7.010142 7.642815 8.392218 8.438744 7.507470 9.380173 5.398491 6.613046 2.761643 4.194164 10.708244 9.564798 0.000000 5.076916 7.683213 5.847014 9.091964 7.575680 7.315247 6.126378 6.865362 7.998082 8.533109 5.783395 8.002720 9.129197 8.074969 4.245011 2.846026 8.272533 2.206321 8.133642 6.033772 7.992579 7.626825 7.474630 1.090148 2.092541 6.489916 8.484400 7.677537 9.158123 9.254118 8.888087 9.639899 9.929446 4.440393 4.917846 2.620025 3.195891 8.771918 3.086604 2.554589 9.184075 5.280160 8.268759 7.554178 8.015208 0.000000 6.239708 9.161622 6.738940 9.564128 8.236943 7.450747 5.823153 7.371979 8.346380 9.452988 6.655945 8.448581 9.215761 9.333594 5.881718 4.472575 9.651288 3.504601 7.905090 6.179069 9.675607 9.369762 6.984911 2.114907 1.085770 6.684950 9.065551 7.874844 10.091942 10.063237 8.720075 9.853353 9.946417 6.264137 6.629433 4.665547 4.383249 10.013091 3.716888 4.118526 8.927847 5.796211 10.066546 9.460007 7.241582 2.433079 0.000000 5.006574 7.953932 5.637228 7.839906 6.624946 5.669060 4.065287 5.805124 6.815068 7.936547 5.346849 6.730657 7.550541 8.020654 5.050389 3.903749 8.491454 2.779872 6.076963 4.444209 8.717535 8.382326 5.194322 2.114681 1.087305 5.009754 7.627336 6.439081 8.541189 8.525822 6.993538 8.145092 8.331583 5.490656 5.906603 4.514426 3.784013 8.844485 2.442241 3.516404 7.088372 4.204460 9.263970 8.598449 5.516643 3.073011 1.851524 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2359392 0.2105815 0.1410018 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= 1.69D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28976596513 -1165.28976597 1 1.160425663741e+03 -7.419170615969e+03 2.741962918845e+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. PT1500.900S Wed Jan 12 13:12:16 2022 GINC-DEPAZ23 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF356 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.289766 RMSD=9.479e-10 Dipole=-1.8116723,-0.6302954,0.7235109 Quadrupole=-2.5329815,7.1707101,-4.6377286,4.7517438,4.4318851,15.9580429 PG=C01 [X(C18H23N3O4)] 0 -0.304810586 -1.2217529772 -0.0633742982 0 -2.4848397548 -0.1135667732 -1.9275280021 0 -1.1879579668 -1.2559503536 2.0080867879 0 0.1577274974 3.2587445688 -1.4739660781 0 -0.5538593938 1.5412701189 -0.1324108891 0 1.7528158 1.9305952416 -0.5189922873 0 3.6229915095 0.7361504312 -0.4982550902 0 -0.3196829365 0.8327541207 1.1435573217 0 -0.9839511857 1.5332050649 2.3390210328 0 -1.9628957053 1.8033618395 -0.5179327767 0 -0.6835335078 -0.6571592189 1.0820310833 0 0.3895807325 2.3061045266 -0.7434594072 0 -0.5401103102 2.9888114726 2.4781078172 0 -2.7408295057 0.5618625846 -0.7595324634 0 -0.5564992431 -2.6532153187 -0.2360911824 0 0.4996787611 -3.5072055885 0.4450636286 0 -3.704683273 -0.0905740896 -0.0555317213 0 1.924025905 -3.2607468944 -0.0776855638 0 2.796122098 2.8353597323 -0.3760297669 0 2.3184555008 0.6771525674 -0.6021671689 0 -4.0686829645 -1.2447749415 -0.8268807611 0 -3.2986261709 -1.2112891181 -1.9449607302 0 3.9310443586 2.0800116862 -0.3462471997 0 2.9231759244 -4.2038136299 0.5282525155 0 3.9842079465 -3.837440666 1.2464655529 0 0.7555094873 0.8395214497 1.3261988275 0 -2.0716416886 1.4621020423 2.2618619854 0 -0.7036015619 0.9696542613 3.2312563662 0 -1.9391496408 2.4050492288 -1.4239952989 0 -2.4587909359 2.392683402 0.2546489938 0 0.5485992463 3.0622238351 2.5678634927 0 -0.8464692597 3.5952984643 1.6212120187 0 -0.9804961699 3.4358680918 3.373159312 0 -0.5424436687 -2.7851738391 -1.3180561112 0 -1.5552464364 -2.8737695672 0.1400217288 0 0.2168159158 -4.5524400457 0.2722992578 0 0.4640155474 -3.3435517083 1.5256958755 0 -4.0972243366 0.2079116716 0.9040618417 0 2.2237640796 -2.229949735 0.1266848618 0 1.922965647 -3.3869238345 -1.1687536305 0 2.6172628284 3.8947074612 -0.3021689047 0 1.7178616399 -0.2046296738 -0.7524618921 0 -4.8009803509 -1.9968285807 -0.5766653132 0 -3.211400393 -1.8516734599 -2.8079841392 0 4.9489665566 2.4169242691 -0.2248007215 0 2.736641568 -5.2646678132 0.3602768511 0 4.6703112152 -4.5687676796 1.6627818317 0 4.206362306 -2.7904567932 1.4380499817 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF356/o #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 CONF356 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 2351.5485683686 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 -0.0590205667 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075008 0.000000 2.252126 4.298373 0.000000 4.720018 4.308290 5.858159 0.000000 2.775083 3.112815 3.578862 2.292563 0.000000 3.791927 4.911242 5.018800 2.284789 2.371027 0.000000 4.410231 6.330122 5.778880 4.395856 4.269443 2.219163 0.000000 2.382835 3.874918 2.421570 3.600664 1.478150 2.874818 4.271951 0.000000 3.717866 4.813311 2.816119 4.338178 2.508589 3.976940 5.468944 1.536560 0.000000 3.479539 2.435980 4.042362 2.743935 1.484150 3.717889 5.686956 2.530371 3.032079 0.000000 1.331972 3.549316 1.212672 4.751331 2.514911 3.898147 4.794244 1.534931 2.543220 3.201690 0.000000 3.659300 3.939432 4.769473 1.222669 1.359570 1.431713 3.602753 2.496928 3.462030 2.416145 3.642104 0.000000 4.923754 5.728556 4.319564 4.022279 2.985025 3.919176 5.591479 2.545230 1.528113 3.522197 3.906751 3.421828 0.000000 3.098404 1.373299 3.657263 4.023086 2.476966 4.703630 6.371567 3.091453 3.692040 1.484881 3.018251 3.583589 4.606035 0.000000 1.463647 3.609608 2.717982 6.082247 4.195767 5.140456 5.387455 3.756527 4.933562 4.681716 2.395376 5.074184 6.260959 3.921991 0.000000 2.475683 5.104246 3.218588 7.041142 5.189463 5.662988 5.352663 4.471521 5.585156 5.932433 3.150950 5.934584 6.885686 5.339406 1.519468 0.000000 3.583122 2.234484 3.456954 5.305479 3.549157 5.838169 7.387442 3.707907 3.971514 2.614313 3.277562 4.793778 5.090822 1.360259 4.063348 5.440646 0.000000 3.020830 5.724051 4.249012 6.897331 5.403913 5.212878 4.363319 4.825185 6.105635 6.398998 3.863027 5.812711 7.187561 6.069443 2.558748 1.537132 6.460097 0.000000 5.116024 6.244347 6.188354 2.888918 3.599499 1.388353 2.259498 4.003475 4.832811 4.871694 5.141170 2.491296 4.393187 5.997808 6.433048 6.795291 7.136125 6.165394 0.000000 3.282935 5.045143 4.779670 3.477556 3.036044 1.377674 1.309997 3.167261 4.504365 4.427800 3.691727 2.528637 4.796171 5.063045 4.414830 4.681185 6.096426 3.992206 2.221972 0.000000 3.840600 2.235982 4.041750 6.209908 4.538537 6.638345 7.949460 4.717389 5.220697 3.717651 3.930455 5.700160 6.426276 2.243138 3.829905 5.254176 1.435150 6.366946 7.998519 6.673817 0.000000 3.536016 1.366582 4.481462 5.670046 4.289017 6.117343 7.334458 4.753016 5.589496 3.592869 4.038372 5.236271 6.694310 2.204642 3.538170 5.040890 2.234016 5.912959 7.482170 6.076258 1.358018 0.000000 5.378116 6.962457 6.547955 4.110849 4.522204 2.190170 1.387071 4.673741 5.627330 5.902926 5.552154 3.570835 5.366016 6.854887 6.523314 6.604350 7.943569 5.711738 1.363630 2.152662 8.676454 8.102881 0.000000 4.434254 7.211630 5.270790 8.206483 6.747758 6.332254 5.093791 6.021773 7.173417 7.813729 5.088593 7.100380 8.217673 7.513389 3.885449 2.522999 7.822280 1.501611 7.098157 5.046520 7.712223 7.333676 6.423940 0.000000 5.191645 8.111107 5.830563 8.508733 7.171184 6.431655 4.908387 6.351755 7.397305 8.384497 5.650579 7.390825 8.281553 8.282755 4.921218 3.590716 8.651778 2.516009 6.969240 5.154971 8.710323 8.373861 6.128279 1.332609 0.000000 2.702600 4.689880 2.938203 3.748454 2.081932 2.364274 3.400260 1.090616 2.129021 3.423381 2.090578 2.562861 2.761335 4.080656 4.044914 4.442509 4.761048 4.488711 3.323410 2.487521 5.679162 5.598422 3.797356 5.547137 5.683733 0.000000 3.966295 4.494936 2.869339 4.706848 2.835925 4.751748 6.369780 2.171645 1.092740 2.802774 2.794658 3.975162 2.173291 3.222897 5.046906 5.882726 3.232328 6.613936 5.704335 5.300166 4.566803 5.133212 6.573909 7.749594 8.111073 3.042344 0.000000 3.976920 5.564102 2.585355 5.302918 3.415176 4.584949 5.716921 2.127116 1.091911 4.041944 2.695569 4.333533 2.161240 4.499221 5.016904 5.408607 4.575320 5.979115 5.361104 4.890145 5.718037 6.187398 5.959142 6.872010 7.001651 2.403161 1.747502 0.000000 4.204289 2.625785 5.074090 2.264550 2.081666 3.830763 5.880445 3.418642 3.979046 1.087907 4.151369 2.428148 4.186227 2.116964 5.376698 6.663034 3.349319 6.988413 4.868901 4.667786 4.267631 3.898395 5.977154 8.433893 9.010339 4.156397 3.806868 5.025764 0.000000 4.219588 3.323231 4.242887 3.253358 2.122141 4.306934 6.348153 2.792726 2.694153 1.090915 3.624588 3.019427 2.996744 2.111875 5.414853 6.602840 2.795537 7.161062 5.311104 5.147744 4.122204 4.304907 6.425639 8.517875 9.017227 3.727232 2.246057 3.737097 1.757278 0.000000 5.099429 6.284580 4.687815 4.065438 3.289407 3.501343 4.925808 2.784438 2.176919 4.173066 4.190425 3.400274 1.094867 5.305065 6.461397 6.904062 5.908701 6.990757 3.710705 4.343967 7.168948 7.309558 4.571402 7.911632 7.820158 2.554398 3.085399 2.527240 4.749285 3.852745 0.000000 5.131784 5.388274 4.878617 3.271362 2.716587 3.756061 5.713401 2.852597 2.187780 3.005559 4.289599 2.963362 1.093596 4.296310 6.525150 7.324002 4.956462 7.587309 4.223145 4.845177 6.308893 6.467917 5.384387 8.731033 8.872513 3.201199 2.542048 3.083287 3.447308 2.431740 1.768201 0.000000 5.827499 6.554298 4.890769 4.982123 4.007561 4.988555 6.593059 3.490559 2.165544 4.332526 4.700035 4.483305 1.093122 5.332712 7.091079 7.679253 5.622536 8.073985 5.355359 5.856348 7.006115 7.433182 6.308372 9.038633 9.059367 3.734271 2.514226 2.485763 4.999430 3.605370 1.768119 1.764285 0.000000 2.018658 3.358845 3.717316 6.086337 4.485978 5.305205 5.515673 4.381617 5.676050 4.869552 3.210728 5.207681 6.910121 4.043204 1.090073 2.171622 4.342188 2.801457 6.604834 4.548070 3.879233 3.235222 6.680310 4.175154 5.307976 4.670673 5.761390 5.900928 5.375912 5.740731 7.105125 7.031512 7.803894 0.000000 2.081855 3.571782 2.498381 6.568635 4.535369 5.870221 6.344531 4.033859 4.958165 4.740743 2.561372 5.603034 6.392731 3.744112 1.089771 2.171868 3.522002 3.507490 7.196866 5.307114 3.147362 3.185964 7.407820 4.687857 5.730483 4.531571 4.854756 5.005291 5.519009 5.344629 6.749563 6.674214 7.113019 1.777529 0.000000 3.387956 5.642852 3.981607 8.004220 6.155569 6.709336 6.337584 5.481536 6.538215 6.765488 4.079155 6.935506 7.893605 5.997369 2.112707 1.096528 5.949275 2.169223 7.851926 5.703527 5.523979 5.332716 7.626763 2.740700 3.956446 5.520339 6.735734 6.332150 7.478787 7.442709 7.960075 8.326811 8.652280 2.495783 2.444512 0.000000 2.760121 5.572549 2.705512 7.258244 5.258029 5.801584 5.542515 4.266350 5.151782 6.046241 2.954727 6.088778 6.481835 5.544868 2.149862 1.093536 5.519075 2.170097 6.872716 4.912516 5.521308 5.545221 6.703693 2.789698 3.565621 4.197960 5.483230 4.782887 6.893642 6.562222 6.490549 7.062162 7.173581 3.067845 2.493633 1.758841 0.000000 4.166806 3.274299 3.438836 5.750410 3.925246 6.262243 7.864303 3.836353 3.675320 3.020412 3.526089 5.219977 4.781640 2.175462 4.692838 5.928262 1.078889 7.017897 7.487346 6.606804 2.259928 3.281588 8.337933 8.300034 9.043874 4.911838 2.742189 4.184825 3.860641 2.807032 5.700790 4.749327 5.121537 5.151003 4.067206 6.455309 5.814141 0.000000 2.728786 5.556061 4.015992 6.079174 4.690887 4.236605 3.338583 4.108930 5.417121 5.849039 3.440746 4.969625 6.356387 5.764268 2.835599 2.169151 6.305285 1.092773 5.122273 2.998572 6.440089 5.985497 4.659854 2.132269 2.633837 3.607805 6.053159 5.333413 6.420099 6.581142 6.064044 6.752293 7.273814 3.169772 3.833484 3.072947 2.508796 6.819265 0.000000 3.297395 5.542504 4.930640 6.882887 5.612109 5.359771 4.509922 5.308666 6.705395 6.516330 4.394483 5.911236 7.747022 6.124652 2.748806 2.155138 6.616314 1.098340 6.333058 4.122396 6.372247 5.709720 5.881860 2.132501 3.207019 5.044857 7.158147 6.725973 6.966207 7.391192 7.579096 8.012809 8.695375 2.542172 3.751557 2.519128 3.064388 7.311778 1.762734 0.000000 5.896923 6.688760 6.807809 2.797655 3.952657 2.156854 3.320606 4.482336 5.051863 5.039656 5.790575 2.771455 4.303439 6.326625 7.276842 7.735039 7.477319 7.192461 1.076877 3.245296 8.449347 7.985469 2.240778 8.146731 8.003307 3.930886 5.871767 5.662965 4.923258 5.322823 3.634485 3.973220 5.163569 7.458994 7.963520 8.800367 7.769811 7.754469 6.152250 7.365811 0.000000 2.366555 4.364834 4.143633 3.866465 2.931441 2.148235 2.139908 2.970293 4.458377 4.199406 3.055625 2.840457 5.072779 4.524101 3.381557 3.718204 5.468337 3.136507 3.247442 1.077424 5.879757 5.253624 3.206677 4.368808 4.725394 2.517380 5.120984 4.807540 4.542589 5.020432 4.802506 5.162323 6.128222 3.476792 4.316720 4.712402 4.076146 6.060486 2.265118 3.215954 4.220930 0.000000 4.591269 3.276585 4.503751 7.281139 5.545588 7.640696 8.856558 5.572049 5.960879 4.743377 4.636740 6.744255 7.234864 3.290070 4.308417 5.605547 2.259923 6.860917 9.005902 7.605077 1.079098 2.178617 9.639604 8.108897 9.159214 6.522297 5.241253 6.331572 5.318324 5.044279 8.006252 7.193101 7.727316 4.393892 3.437652 5.694749 5.826986 2.747491 7.063716 6.891617 9.477124 6.763001 0.000000 4.046968 2.079449 5.257732 6.264743 5.072798 6.647442 7.664241 5.584162 6.550618 4.490254 4.790532 5.875070 7.649108 3.200429 3.782275 5.205306 3.304662 5.984365 7.998313 6.468377 2.242327 1.078197 8.516620 7.368586 8.494623 6.330116 6.163075 7.121894 4.653357 5.287789 8.196568 7.408116 8.434546 3.196035 3.532459 5.341812 5.874961 4.336572 6.188408 5.604086 8.559984 5.588877 2.743468 0.000000 6.392824 8.035181 7.492505 5.022454 5.572827 3.246297 2.158237 5.669274 6.523316 6.945230 6.548500 4.590129 6.145139 7.928440 7.484424 7.439099 9.011207 6.434894 2.198340 3.176287 9.751336 9.173095 1.079085 6.964559 6.497112 4.741190 7.508936 6.781626 6.991735 7.423296 5.251535 6.195434 7.010142 7.642815 8.392218 8.438744 7.507470 9.380173 5.398491 6.613046 2.761643 4.194164 10.708244 9.564798 0.000000 5.076916 7.683213 5.847014 9.091964 7.575680 7.315247 6.126378 6.865362 7.998082 8.533109 5.783395 8.002720 9.129197 8.074969 4.245011 2.846026 8.272533 2.206321 8.133642 6.033772 7.992579 7.626825 7.474630 1.090148 2.092541 6.489916 8.484400 7.677537 9.158123 9.254118 8.888087 9.639899 9.929446 4.440393 4.917846 2.620025 3.195891 8.771918 3.086604 2.554589 9.184075 5.280160 8.268759 7.554178 8.015208 0.000000 6.239708 9.161622 6.738940 9.564128 8.236943 7.450747 5.823153 7.371979 8.346380 9.452988 6.655945 8.448581 9.215761 9.333594 5.881718 4.472575 9.651288 3.504601 7.905090 6.179069 9.675607 9.369762 6.984911 2.114907 1.085770 6.684950 9.065551 7.874844 10.091942 10.063237 8.720075 9.853353 9.946417 6.264137 6.629433 4.665547 4.383249 10.013091 3.716888 4.118526 8.927847 5.796211 10.066546 9.460007 7.241582 2.433079 0.000000 5.006574 7.953932 5.637228 7.839906 6.624946 5.669060 4.065287 5.805124 6.815068 7.936547 5.346849 6.730657 7.550541 8.020654 5.050389 3.903749 8.491454 2.779872 6.076963 4.444209 8.717535 8.382326 5.194322 2.114681 1.087305 5.009754 7.627336 6.439081 8.541189 8.525822 6.993538 8.145092 8.331583 5.490656 5.906603 4.514426 3.784013 8.844485 2.442241 3.516404 7.088372 4.204460 9.263970 8.598449 5.516643 3.073011 1.851524 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2359392 0.2105815 0.1410018 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= 1.69D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 711 711 711 711 711 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28976596513 -1165.28976597 1 1.160425663741e+03 -7.419170615969e+03 2.741962918845e+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 4.9626 249.84 0.0526 0.000 92 93 0.69477 -1165.10739477 2 Singlet-A 5.1669 239.96 0.0832 0.000 91 93 -0.25202 92 94 0.63746 92 95 0.11685 3 Singlet-A 5.1762 239.53 0.0561 0.000 91 93 0.63645 92 94 0.24678 4 Singlet-A 5.5103 225.00 0.0068 0.000 85 94 -0.20724 89 93 0.26807 89 94 0.52454 89 95 0.14179 89 97 0.10972 91 94 0.19800 5 Singlet-A 5.5527 223.29 0.0009 0.000 89 93 -0.16945 91 93 0.11001 91 94 0.64826 6 Singlet-A 5.5852 221.99 0.0092 0.000 83 93 0.13370 87 93 0.11161 88 93 0.49739 88 94 -0.12536 89 93 0.31085 89 94 -0.22836 91 94 0.12301 7 Singlet-A 5.7599 215.26 0.0003 0.000 90 93 0.70349 8 Singlet-A 5.7925 214.04 0.1743 0.000 88 93 -0.27585 89 93 0.33560 89 94 -0.10819 92 95 0.41819 92 96 -0.20380 92 97 -0.14865 92 99 0.11261 9 Singlet-A 5.8546 211.77 0.0610 0.000 88 93 -0.24941 89 93 0.36285 89 94 -0.11005 92 95 -0.19486 92 96 0.21415 92 97 0.36489 92 98 -0.17097 92 99 -0.12972 10 Singlet-A 5.9767 207.45 0.0669 0.000 88 93 0.11044 89 93 -0.15853 90 94 0.24154 92 94 -0.13562 92 95 0.43909 92 96 0.13946 92 97 0.38618 PT63808.900S Wed Jan 12 13:50:27 2022 GINC-DEPAZ23 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF356 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.289766 RMSD=9.425e-10 PG=C01 [X(C18H23N3O4)] 0 -0.304810586 -1.2217529772 -0.0633742982 0 -2.4848397548 -0.1135667732 -1.9275280021 0 -1.1879579668 -1.2559503536 2.0080867879 0 0.1577274974 3.2587445688 -1.4739660781 0 -0.5538593938 1.5412701189 -0.1324108891 0 1.7528158 1.9305952416 -0.5189922873 0 3.6229915095 0.7361504312 -0.4982550902 0 -0.3196829365 0.8327541207 1.1435573217 0 -0.9839511857 1.5332050649 2.3390210328 0 -1.9628957053 1.8033618395 -0.5179327767 0 -0.6835335078 -0.6571592189 1.0820310833 0 0.3895807325 2.3061045266 -0.7434594072 0 -0.5401103102 2.9888114726 2.4781078172 0 -2.7408295057 0.5618625846 -0.7595324634 0 -0.5564992431 -2.6532153187 -0.2360911824 0 0.4996787611 -3.5072055885 0.4450636286 0 -3.704683273 -0.0905740896 -0.0555317213 0 1.924025905 -3.2607468944 -0.0776855638 0 2.796122098 2.8353597323 -0.3760297669 0 2.3184555008 0.6771525674 -0.6021671689 0 -4.0686829645 -1.2447749415 -0.8268807611 0 -3.2986261709 -1.2112891181 -1.9449607302 0 3.9310443586 2.0800116862 -0.3462471997 0 2.9231759244 -4.2038136299 0.5282525155 0 3.9842079465 -3.837440666 1.2464655529 0 0.7555094873 0.8395214497 1.3261988275 0 -2.0716416886 1.4621020423 2.2618619854 0 -0.7036015619 0.9696542613 3.2312563662 0 -1.9391496408 2.4050492288 -1.4239952989 0 -2.4587909359 2.392683402 0.2546489938 0 0.5485992463 3.0622238351 2.5678634927 0 -0.8464692597 3.5952984643 1.6212120187 0 -0.9804961699 3.4358680918 3.373159312 0 -0.5424436687 -2.7851738391 -1.3180561112 0 -1.5552464364 -2.8737695672 0.1400217288 0 0.2168159158 -4.5524400457 0.2722992578 0 0.4640155474 -3.3435517083 1.5256958755 0 -4.0972243366 0.2079116716 0.9040618417 0 2.2237640796 -2.229949735 0.1266848618 0 1.922965647 -3.3869238345 -1.1687536305 0 2.6172628284 3.8947074612 -0.3021689047 0 1.7178616399 -0.2046296738 -0.7524618921 0 -4.8009803509 -1.9968285807 -0.5766653132 0 -3.211400393 -1.8516734599 -2.8079841392 0 4.9489665566 2.4169242691 -0.2248007215 0 2.736641568 -5.2646678132 0.3602768511 0 4.6703112152 -4.5687676796 1.6627818317 0 4.206362306 -2.7904567932 1.4380499817 Gaussian 16 12-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C18H23N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF356/o #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 CONF356 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 2351.5485683686 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 -0.0590205667 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.075008 0.000000 2.252126 4.298373 0.000000 4.720018 4.308290 5.858159 0.000000 2.775083 3.112815 3.578862 2.292563 0.000000 3.791927 4.911242 5.018800 2.284789 2.371027 0.000000 4.410231 6.330122 5.778880 4.395856 4.269443 2.219163 0.000000 2.382835 3.874918 2.421570 3.600664 1.478150 2.874818 4.271951 0.000000 3.717866 4.813311 2.816119 4.338178 2.508589 3.976940 5.468944 1.536560 0.000000 3.479539 2.435980 4.042362 2.743935 1.484150 3.717889 5.686956 2.530371 3.032079 0.000000 1.331972 3.549316 1.212672 4.751331 2.514911 3.898147 4.794244 1.534931 2.543220 3.201690 0.000000 3.659300 3.939432 4.769473 1.222669 1.359570 1.431713 3.602753 2.496928 3.462030 2.416145 3.642104 0.000000 4.923754 5.728556 4.319564 4.022279 2.985025 3.919176 5.591479 2.545230 1.528113 3.522197 3.906751 3.421828 0.000000 3.098404 1.373299 3.657263 4.023086 2.476966 4.703630 6.371567 3.091453 3.692040 1.484881 3.018251 3.583589 4.606035 0.000000 1.463647 3.609608 2.717982 6.082247 4.195767 5.140456 5.387455 3.756527 4.933562 4.681716 2.395376 5.074184 6.260959 3.921991 0.000000 2.475683 5.104246 3.218588 7.041142 5.189463 5.662988 5.352663 4.471521 5.585156 5.932433 3.150950 5.934584 6.885686 5.339406 1.519468 0.000000 3.583122 2.234484 3.456954 5.305479 3.549157 5.838169 7.387442 3.707907 3.971514 2.614313 3.277562 4.793778 5.090822 1.360259 4.063348 5.440646 0.000000 3.020830 5.724051 4.249012 6.897331 5.403913 5.212878 4.363319 4.825185 6.105635 6.398998 3.863027 5.812711 7.187561 6.069443 2.558748 1.537132 6.460097 0.000000 5.116024 6.244347 6.188354 2.888918 3.599499 1.388353 2.259498 4.003475 4.832811 4.871694 5.141170 2.491296 4.393187 5.997808 6.433048 6.795291 7.136125 6.165394 0.000000 3.282935 5.045143 4.779670 3.477556 3.036044 1.377674 1.309997 3.167261 4.504365 4.427800 3.691727 2.528637 4.796171 5.063045 4.414830 4.681185 6.096426 3.992206 2.221972 0.000000 3.840600 2.235982 4.041750 6.209908 4.538537 6.638345 7.949460 4.717389 5.220697 3.717651 3.930455 5.700160 6.426276 2.243138 3.829905 5.254176 1.435150 6.366946 7.998519 6.673817 0.000000 3.536016 1.366582 4.481462 5.670046 4.289017 6.117343 7.334458 4.753016 5.589496 3.592869 4.038372 5.236271 6.694310 2.204642 3.538170 5.040890 2.234016 5.912959 7.482170 6.076258 1.358018 0.000000 5.378116 6.962457 6.547955 4.110849 4.522204 2.190170 1.387071 4.673741 5.627330 5.902926 5.552154 3.570835 5.366016 6.854887 6.523314 6.604350 7.943569 5.711738 1.363630 2.152662 8.676454 8.102881 0.000000 4.434254 7.211630 5.270790 8.206483 6.747758 6.332254 5.093791 6.021773 7.173417 7.813729 5.088593 7.100380 8.217673 7.513389 3.885449 2.522999 7.822280 1.501611 7.098157 5.046520 7.712223 7.333676 6.423940 0.000000 5.191645 8.111107 5.830563 8.508733 7.171184 6.431655 4.908387 6.351755 7.397305 8.384497 5.650579 7.390825 8.281553 8.282755 4.921218 3.590716 8.651778 2.516009 6.969240 5.154971 8.710323 8.373861 6.128279 1.332609 0.000000 2.702600 4.689880 2.938203 3.748454 2.081932 2.364274 3.400260 1.090616 2.129021 3.423381 2.090578 2.562861 2.761335 4.080656 4.044914 4.442509 4.761048 4.488711 3.323410 2.487521 5.679162 5.598422 3.797356 5.547137 5.683733 0.000000 3.966295 4.494936 2.869339 4.706848 2.835925 4.751748 6.369780 2.171645 1.092740 2.802774 2.794658 3.975162 2.173291 3.222897 5.046906 5.882726 3.232328 6.613936 5.704335 5.300166 4.566803 5.133212 6.573909 7.749594 8.111073 3.042344 0.000000 3.976920 5.564102 2.585355 5.302918 3.415176 4.584949 5.716921 2.127116 1.091911 4.041944 2.695569 4.333533 2.161240 4.499221 5.016904 5.408607 4.575320 5.979115 5.361104 4.890145 5.718037 6.187398 5.959142 6.872010 7.001651 2.403161 1.747502 0.000000 4.204289 2.625785 5.074090 2.264550 2.081666 3.830763 5.880445 3.418642 3.979046 1.087907 4.151369 2.428148 4.186227 2.116964 5.376698 6.663034 3.349319 6.988413 4.868901 4.667786 4.267631 3.898395 5.977154 8.433893 9.010339 4.156397 3.806868 5.025764 0.000000 4.219588 3.323231 4.242887 3.253358 2.122141 4.306934 6.348153 2.792726 2.694153 1.090915 3.624588 3.019427 2.996744 2.111875 5.414853 6.602840 2.795537 7.161062 5.311104 5.147744 4.122204 4.304907 6.425639 8.517875 9.017227 3.727232 2.246057 3.737097 1.757278 0.000000 5.099429 6.284580 4.687815 4.065438 3.289407 3.501343 4.925808 2.784438 2.176919 4.173066 4.190425 3.400274 1.094867 5.305065 6.461397 6.904062 5.908701 6.990757 3.710705 4.343967 7.168948 7.309558 4.571402 7.911632 7.820158 2.554398 3.085399 2.527240 4.749285 3.852745 0.000000 5.131784 5.388274 4.878617 3.271362 2.716587 3.756061 5.713401 2.852597 2.187780 3.005559 4.289599 2.963362 1.093596 4.296310 6.525150 7.324002 4.956462 7.587309 4.223145 4.845177 6.308893 6.467917 5.384387 8.731033 8.872513 3.201199 2.542048 3.083287 3.447308 2.431740 1.768201 0.000000 5.827499 6.554298 4.890769 4.982123 4.007561 4.988555 6.593059 3.490559 2.165544 4.332526 4.700035 4.483305 1.093122 5.332712 7.091079 7.679253 5.622536 8.073985 5.355359 5.856348 7.006115 7.433182 6.308372 9.038633 9.059367 3.734271 2.514226 2.485763 4.999430 3.605370 1.768119 1.764285 0.000000 2.018658 3.358845 3.717316 6.086337 4.485978 5.305205 5.515673 4.381617 5.676050 4.869552 3.210728 5.207681 6.910121 4.043204 1.090073 2.171622 4.342188 2.801457 6.604834 4.548070 3.879233 3.235222 6.680310 4.175154 5.307976 4.670673 5.761390 5.900928 5.375912 5.740731 7.105125 7.031512 7.803894 0.000000 2.081855 3.571782 2.498381 6.568635 4.535369 5.870221 6.344531 4.033859 4.958165 4.740743 2.561372 5.603034 6.392731 3.744112 1.089771 2.171868 3.522002 3.507490 7.196866 5.307114 3.147362 3.185964 7.407820 4.687857 5.730483 4.531571 4.854756 5.005291 5.519009 5.344629 6.749563 6.674214 7.113019 1.777529 0.000000 3.387956 5.642852 3.981607 8.004220 6.155569 6.709336 6.337584 5.481536 6.538215 6.765488 4.079155 6.935506 7.893605 5.997369 2.112707 1.096528 5.949275 2.169223 7.851926 5.703527 5.523979 5.332716 7.626763 2.740700 3.956446 5.520339 6.735734 6.332150 7.478787 7.442709 7.960075 8.326811 8.652280 2.495783 2.444512 0.000000 2.760121 5.572549 2.705512 7.258244 5.258029 5.801584 5.542515 4.266350 5.151782 6.046241 2.954727 6.088778 6.481835 5.544868 2.149862 1.093536 5.519075 2.170097 6.872716 4.912516 5.521308 5.545221 6.703693 2.789698 3.565621 4.197960 5.483230 4.782887 6.893642 6.562222 6.490549 7.062162 7.173581 3.067845 2.493633 1.758841 0.000000 4.166806 3.274299 3.438836 5.750410 3.925246 6.262243 7.864303 3.836353 3.675320 3.020412 3.526089 5.219977 4.781640 2.175462 4.692838 5.928262 1.078889 7.017897 7.487346 6.606804 2.259928 3.281588 8.337933 8.300034 9.043874 4.911838 2.742189 4.184825 3.860641 2.807032 5.700790 4.749327 5.121537 5.151003 4.067206 6.455309 5.814141 0.000000 2.728786 5.556061 4.015992 6.079174 4.690887 4.236605 3.338583 4.108930 5.417121 5.849039 3.440746 4.969625 6.356387 5.764268 2.835599 2.169151 6.305285 1.092773 5.122273 2.998572 6.440089 5.985497 4.659854 2.132269 2.633837 3.607805 6.053159 5.333413 6.420099 6.581142 6.064044 6.752293 7.273814 3.169772 3.833484 3.072947 2.508796 6.819265 0.000000 3.297395 5.542504 4.930640 6.882887 5.612109 5.359771 4.509922 5.308666 6.705395 6.516330 4.394483 5.911236 7.747022 6.124652 2.748806 2.155138 6.616314 1.098340 6.333058 4.122396 6.372247 5.709720 5.881860 2.132501 3.207019 5.044857 7.158147 6.725973 6.966207 7.391192 7.579096 8.012809 8.695375 2.542172 3.751557 2.519128 3.064388 7.311778 1.762734 0.000000 5.896923 6.688760 6.807809 2.797655 3.952657 2.156854 3.320606 4.482336 5.051863 5.039656 5.790575 2.771455 4.303439 6.326625 7.276842 7.735039 7.477319 7.192461 1.076877 3.245296 8.449347 7.985469 2.240778 8.146731 8.003307 3.930886 5.871767 5.662965 4.923258 5.322823 3.634485 3.973220 5.163569 7.458994 7.963520 8.800367 7.769811 7.754469 6.152250 7.365811 0.000000 2.366555 4.364834 4.143633 3.866465 2.931441 2.148235 2.139908 2.970293 4.458377 4.199406 3.055625 2.840457 5.072779 4.524101 3.381557 3.718204 5.468337 3.136507 3.247442 1.077424 5.879757 5.253624 3.206677 4.368808 4.725394 2.517380 5.120984 4.807540 4.542589 5.020432 4.802506 5.162323 6.128222 3.476792 4.316720 4.712402 4.076146 6.060486 2.265118 3.215954 4.220930 0.000000 4.591269 3.276585 4.503751 7.281139 5.545588 7.640696 8.856558 5.572049 5.960879 4.743377 4.636740 6.744255 7.234864 3.290070 4.308417 5.605547 2.259923 6.860917 9.005902 7.605077 1.079098 2.178617 9.639604 8.108897 9.159214 6.522297 5.241253 6.331572 5.318324 5.044279 8.006252 7.193101 7.727316 4.393892 3.437652 5.694749 5.826986 2.747491 7.063716 6.891617 9.477124 6.763001 0.000000 4.046968 2.079449 5.257732 6.264743 5.072798 6.647442 7.664241 5.584162 6.550618 4.490254 4.790532 5.875070 7.649108 3.200429 3.782275 5.205306 3.304662 5.984365 7.998313 6.468377 2.242327 1.078197 8.516620 7.368586 8.494623 6.330116 6.163075 7.121894 4.653357 5.287789 8.196568 7.408116 8.434546 3.196035 3.532459 5.341812 5.874961 4.336572 6.188408 5.604086 8.559984 5.588877 2.743468 0.000000 6.392824 8.035181 7.492505 5.022454 5.572827 3.246297 2.158237 5.669274 6.523316 6.945230 6.548500 4.590129 6.145139 7.928440 7.484424 7.439099 9.011207 6.434894 2.198340 3.176287 9.751336 9.173095 1.079085 6.964559 6.497112 4.741190 7.508936 6.781626 6.991735 7.423296 5.251535 6.195434 7.010142 7.642815 8.392218 8.438744 7.507470 9.380173 5.398491 6.613046 2.761643 4.194164 10.708244 9.564798 0.000000 5.076916 7.683213 5.847014 9.091964 7.575680 7.315247 6.126378 6.865362 7.998082 8.533109 5.783395 8.002720 9.129197 8.074969 4.245011 2.846026 8.272533 2.206321 8.133642 6.033772 7.992579 7.626825 7.474630 1.090148 2.092541 6.489916 8.484400 7.677537 9.158123 9.254118 8.888087 9.639899 9.929446 4.440393 4.917846 2.620025 3.195891 8.771918 3.086604 2.554589 9.184075 5.280160 8.268759 7.554178 8.015208 0.000000 6.239708 9.161622 6.738940 9.564128 8.236943 7.450747 5.823153 7.371979 8.346380 9.452988 6.655945 8.448581 9.215761 9.333594 5.881718 4.472575 9.651288 3.504601 7.905090 6.179069 9.675607 9.369762 6.984911 2.114907 1.085770 6.684950 9.065551 7.874844 10.091942 10.063237 8.720075 9.853353 9.946417 6.264137 6.629433 4.665547 4.383249 10.013091 3.716888 4.118526 8.927847 5.796211 10.066546 9.460007 7.241582 2.433079 0.000000 5.006574 7.953932 5.637228 7.839906 6.624946 5.669060 4.065287 5.805124 6.815068 7.936547 5.346849 6.730657 7.550541 8.020654 5.050389 3.903749 8.491454 2.779872 6.076963 4.444209 8.717535 8.382326 5.194322 2.114681 1.087305 5.009754 7.627336 6.439081 8.541189 8.525822 6.993538 8.145092 8.331583 5.490656 5.906603 4.514426 3.784013 8.844485 2.442241 3.516404 7.088372 4.204460 9.263970 8.598449 5.516643 3.073011 1.851524 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2359392 0.2105815 0.1410018 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= 1.85D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 9.23D-07 NBFU= 1181 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= 1321 1321 1321 1321 1321 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29613343632 -1165.36858742091 -0.072453984583 -1165.36860852719 -0.000021106280 -1165.36890467736 -0.000296150175 -1165.36894848569 -0.000043808322 -1165.36895412254 -0.000005636856 -1165.36895449407 -0.000000371527 -1165.36895452903 -0.000000034964 -1165.36895453214 -0.000000003109 -1165.36895453242 -0.000000000278 -1165.36895453235 0.000000000074 -1165.36895453 11 1.160078617619e+03 -7.419250570413e+03 2.742310730844e+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. PT56622.900S Wed Jan 12 14:24:15 2022 GINC-DEPAZ23 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF356 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3689545 RMSD=3.483e-09 Dipole=-1.7723997,-0.615616,0.6703327 Quadrupole=-2.535841,6.8629114,-4.3270704,4.5846979,4.3879836,15.7861066 PG=C01 [X(C18H23N3O4)] 0 -0.304810586 -1.2217529772 -0.0633742982 0 -2.4848397548 -0.1135667732 -1.9275280021 0 -1.1879579668 -1.2559503536 2.0080867879 0 0.1577274974 3.2587445688 -1.4739660781 0 -0.5538593938 1.5412701189 -0.1324108891 0 1.7528158 1.9305952416 -0.5189922873 0 3.6229915095 0.7361504312 -0.4982550902 0 -0.3196829365 0.8327541207 1.1435573217 0 -0.9839511857 1.5332050649 2.3390210328 0 -1.9628957053 1.8033618395 -0.5179327767 0 -0.6835335078 -0.6571592189 1.0820310833 0 0.3895807325 2.3061045266 -0.7434594072 0 -0.5401103102 2.9888114726 2.4781078172 0 -2.7408295057 0.5618625846 -0.7595324634 0 -0.5564992431 -2.6532153187 -0.2360911824 0 0.4996787611 -3.5072055885 0.4450636286 0 -3.704683273 -0.0905740896 -0.0555317213 0 1.924025905 -3.2607468944 -0.0776855638 0 2.796122098 2.8353597323 -0.3760297669 0 2.3184555008 0.6771525674 -0.6021671689 0 -4.0686829645 -1.2447749415 -0.8268807611 0 -3.2986261709 -1.2112891181 -1.9449607302 0 3.9310443586 2.0800116862 -0.3462471997 0 2.9231759244 -4.2038136299 0.5282525155 0 3.9842079465 -3.837440666 1.2464655529 0 0.7555094873 0.8395214497 1.3261988275 0 -2.0716416886 1.4621020423 2.2618619854 0 -0.7036015619 0.9696542613 3.2312563662 0 -1.9391496408 2.4050492288 -1.4239952989 0 -2.4587909359 2.392683402 0.2546489938 0 0.5485992463 3.0622238351 2.5678634927 0 -0.8464692597 3.5952984643 1.6212120187 0 -0.9804961699 3.4358680918 3.373159312 0 -0.5424436687 -2.7851738391 -1.3180561112 0 -1.5552464364 -2.8737695672 0.1400217288 0 0.2168159158 -4.5524400457 0.2722992578 0 0.4640155474 -3.3435517083 1.5256958755 0 -4.0972243366 0.2079116716 0.9040618417 0 2.2237640796 -2.229949735 0.1266848618 0 1.922965647 -3.3869238345 -1.1687536305 0 2.6172628284 3.8947074612 -0.3021689047 0 1.7178616399 -0.2046296738 -0.7524618921 0 -4.8009803509 -1.9968285807 -0.5766653132 0 -3.211400393 -1.8516734599 -2.8079841392 0 4.9489665566 2.4169242691 -0.2248007215 0 2.736641568 -5.2646678132 0.3602768511 0 4.6703112152 -4.5687676796 1.6627818317 0 4.206362306 -2.7904567932 1.4380499817