Gaussian 16 GINC-CIBELES2-310 PAULAPLA Optimization pefurazoate CONF1029 octanol EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 92 92 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C18H23N3O4)] C1[X(C18H23N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 322.2102999999998 0 1 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3048763/Gau-764.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048763/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF1029/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 CONF1029 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 1.3183 1.4361 1.3507 1.3496 1.2038 1.2107 1.459 1.4635 1.3507 1.4204 1.3766 1.3659 1.298 1.3708 1.5286 1.5268 1.0915 1.5196 1.0914 1.0907 1.4833 1.0884 1.0899 1.0921 1.0911 1.0901 1.355 1.512 1.0925 1.0929 1.5207 1.0935 1.0928 1.4286 1.0784 1.4957 1.0963 1.0959 1.3575 1.0767 1.0781 1.3523 1.078 1.0783 1.0785 1.328 1.0863 1.0827 1.0833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 118.1617 107.5669 116.3507 124.9169 117.3988 123.5418 128.7901 106.8047 105.8938 112.9327 111.3649 108.3984 112.0416 106.2743 105.3378 112.3255 111.6623 107.0823 110.3387 109.2899 105.8583 113.1482 108.7092 109.5972 110.6264 108.3785 106.1427 124.461 111.6968 123.7627 124.9533 118.4731 116.5716 111.7266 112.6455 110.176 107.861 107.2324 106.9345 117.7033 109.9178 132.3661 107.7964 109.1805 109.625 111.0154 111.0621 108.1425 110.5975 109.736 109.4558 110.1242 109.7266 107.1329 106.2827 126.3034 127.4139 115.329 109.5832 110.1068 108.1133 108.3375 104.8322 105.3138 122.531 132.1376 111.4646 122.36 126.1507 105.8837 127.579 126.5367 110.3482 116.721 132.9271 110.4944 121.8923 127.6133 126.7764 114.7933 118.4296 120.864 123.0326 116.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3.0782 179.9351 178.3355 57.6425 -60.6551 -179.1249 -0.2699 0.2784 179.6674 -60.3647 66.7248 -177.8427 106.0568 -126.8536 -11.4212 -81.1118 155.5706 39.9657 111.4115 -11.9061 -127.511 -159.8718 19.605 6.4208 -174.1024 41.4171 -138.0951 -126.5001 53.9876 -171.8262 9.5298 -1.6393 179.7167 170.6109 -7.6808 1.1118 -177.1799 -0.0923 178.1206 -0.9981 178.9667 -53.4138 71.1546 -173.4001 179.8552 -55.5764 59.869 65.3061 -170.1255 -54.6802 48.5547 -134.5626 176.1279 -6.9893 -68.7501 108.1327 -54.7906 66.8096 -173.88 179.9135 -58.4863 60.824 63.9054 -174.4945 -55.1841 -67.1086 114.3484 55.145 -123.398 171.1274 -7.4156 0.1594 -179.9121 178.7873 -1.2842 -172.6709 65.6392 -51.6615 -53.1355 -174.8254 67.8739 67.2223 -54.4676 -171.7683 179.151 56.911 -57.8968 -59.3882 178.3718 63.5641 58.3024 -63.9376 -178.7454 0.0107 179.7678 -179.9167 -0.1597 -0.5359 179.76 122.4877 -57.2163 -124.4231 55.8728 1.65 -178.3123 -179.8918 0.1459 -0.1777 -179.4324 -179.9381 0.8072 -179.5055 0.1141 0.189 179.8086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2354.2352988477 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 2.23D-06 NBF= 688 NBsUse= 687 1.00D-06 EigRej= 9.55D-07 NBFU= 687 Berny optimization. local minimum Step number 40 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00333 0.00387 0.00491 0.00507 0.00625 0.00664 0.00832 0.00975 0.01109 0.01414 0.01630 0.01756 0.01878 0.02045 0.02187 0.02291 0.02294 0.02449 0.02493 0.02589 0.02612 0.02677 0.02954 0.03036 0.03051 0.03147 0.03414 0.03850 0.03865 0.03883 0.04222 0.04540 0.04896 0.04979 0.05226 0.05241 0.05418 0.05468 0.05498 0.05688 0.05929 0.06116 0.06711 0.06894 0.08115 0.08292 0.08840 0.09996 0.10292 0.11295 0.12012 0.12310 0.13225 0.13312 0.13612 0.14807 0.15382 0.15782 0.15961 0.15992 0.16000 0.16001 0.16007 0.16015 0.16026 0.16051 0.16321 0.18873 0.20729 0.21221 0.21890 0.21968 0.22072 0.22333 0.22429 0.23000 0.23431 0.23622 0.23981 0.24512 0.25284 0.25396 0.25932 0.27283 0.28053 0.30187 0.30411 0.30548 0.30866 0.31377 0.32178 0.33381 0.33733 0.34103 0.34181 0.34414 0.34490 0.34519 0.34583 0.34604 0.34682 0.34715 0.34756 0.34829 0.34902 0.35022 0.35247 0.35297 0.35665 0.35795 0.36143 0.36196 0.36215 0.36241 0.36359 0.36417 0.36531 0.36975 0.38483 0.39965 0.41075 0.44091 0.46499 0.47072 0.47703 0.50088 0.51013 0.53126 0.54341 0.55994 0.60164 0.61261 0.62041 0.66704 0.77119 0.99858 1.01655 -1.58277593e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51281 2.75709 2.59482 2.58196 2.29301 2.31131 2.79026 2.80632 2.56660 2.70846 2.62436 2.60558 2.47529 2.62075 2.90460 2.89869 2.06189 2.88770 2.06493 2.06313 2.80714 2.05540 2.06141 2.06885 2.06685 2.06569 2.57139 2.86293 2.06246 2.06490 2.88949 2.06831 2.06655 2.71247 2.03873 2.84233 2.07645 2.07601 2.57601 2.03489 2.03684 2.56651 2.03920 2.03710 2.03909 2.51920 2.05853 2.05147 2.05128 2.05044 1.87118 2.04940 2.15616 2.03132 2.15685 2.24887 1.86394 1.84850 1.96774 1.97392 1.87353 1.95478 1.86394 1.81797 1.95946 1.92381 1.86356 1.93744 1.92019 1.85504 1.97792 1.86973 1.91629 1.91394 1.90599 1.87717 2.16781 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2.60557 2.47530 2.62075 2.90459 2.89870 2.06189 2.88770 2.06493 2.06313 2.80714 2.05541 2.06141 2.06885 2.06686 2.06569 2.57140 2.86293 2.06246 2.06491 2.88949 2.06830 2.06655 2.71247 2.03873 2.84233 2.07645 2.07601 2.57601 2.03489 2.03684 2.56651 2.03920 2.03710 2.03909 2.51920 2.05853 2.05147 2.05128 2.05046 1.87119 2.04938 2.15619 2.03130 2.15685 2.24892 1.86395 1.84850 1.96772 1.97392 1.87353 1.95478 1.86395 1.81797 1.95946 1.92380 1.86356 1.93745 1.92018 1.85505 1.97793 1.86974 1.91627 1.91395 1.90596 1.87719 2.16782 1.95976 2.15289 2.18140 2.06707 2.03460 1.93810 1.95634 1.92557 1.88040 1.88239 1.87825 2.04044 1.91325 2.32949 1.86772 1.88672 1.89151 1.95610 1.95837 1.90084 1.93648 1.90688 1.89907 1.92435 1.92326 1.87248 1.86204 2.19729 2.22378 2.01834 1.91159 1.91621 1.88712 1.88844 1.83286 1.84221 2.12109 2.31983 1.94242 2.12544 2.21515 1.85361 2.22411 2.20546 1.92465 2.02611 2.33238 1.92728 2.12291 2.23300 2.21555 1.99896 2.06867 2.11038 2.14125 2.03156 0.03700 3.10157 3.08886 0.97878 -1.07889 3.13551 -0.00702 0.00706 3.14033 -0.92542 1.31459 -2.97330 1.88171 -2.16147 -0.16617 -1.07560 3.09425 1.06076 2.37637 0.26304 -1.77045 -2.68406 0.47383 0.12625 -2.99905 0.65253 -2.50425 -2.28956 0.83685 -3.00624 0.14511 -0.02657 3.12478 2.98816 -0.13480 0.01990 -3.10306 -0.00456 3.11722 -0.01306 3.12791 -0.99886 1.17082 -3.10459 3.03437 -1.07914 0.92864 1.05467 -3.05884 -1.05106 0.60937 -2.60848 2.85606 -0.36179 -1.41914 1.64620 -1.00564 1.09858 -3.09177 3.11545 -1.06351 1.02932 1.06707 -3.11190 -1.01906 -1.37095 1.77187 0.71729 -2.42308 2.77016 -0.37021 0.00435 3.13374 -3.13840 -0.00901 -3.07436 1.08357 -0.95564 -1.00892 -3.13418 1.10980 1.13625 -0.98900 -3.02822 3.13497 0.99807 -1.00589 -1.03322 3.11307 1.10911 1.03051 -1.10638 -3.11034 -0.00001 3.13900 -3.12916 0.00986 -0.00653 3.13645 2.14332 -0.99689 -2.16348 0.97949 0.02482 -3.11610 -3.12813 0.01413 -0.00437 -3.13563 3.13977 0.00851 -3.14042 0.00236 -0.00026 -3.14067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001193 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.902675e-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 1.3297 1.459 1.3731 1.3663 1.2134 1.2231 1.4765 1.485 1.3582 1.4333 1.3887 1.3788 1.3099 1.3868 1.537 1.5339 1.0911 1.5281 1.0927 1.0918 1.4855 1.0877 1.0909 1.0948 1.0937 1.0931 1.3607 1.515 1.0914 1.0927 1.5291 1.0945 1.0936 1.4354 1.0789 1.5041 1.0988 1.0986 1.3632 1.0768 1.0778 1.3581 1.0791 1.078 1.079 1.3331 1.0893 1.0856 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 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108.1994 105.0152 105.5511 121.5297 132.9161 111.2932 121.7787 126.9184 106.2041 127.4322 126.3634 110.2747 116.087 133.636 110.4252 121.6331 127.9417 126.9413 114.5321 118.5266 120.9155 122.6846 116.3999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.1205 177.7077 176.9862 56.0882 -61.8076 179.6523 -0.4029 0.4049 179.9267 -53.0221 75.3219 -170.3563 107.8163 -123.8396 -9.5179 -61.6341 177.2822 60.7732 136.1483 15.0646 -101.4444 -153.7843 27.1406 7.2359 -171.8392 37.3721 -143.4895 -131.1716 47.9667 -172.228 8.334 -1.5262 179.0358 171.1929 -7.7449 1.1464 -177.7914 -0.2672 178.6034 -0.7452 179.2167 -57.2314 67.0818 -177.8813 173.8546 -61.8322 53.2047 60.4269 -175.2599 -60.223 34.913 -149.4559 163.641 -20.728 -81.3111 94.32 -57.6186 62.944 -177.1452 178.5023 -60.9351 58.9757 61.1394 -178.298 -58.3871 -78.5385 101.5332 41.1073 -138.821 158.7272 -21.2011 0.2495 179.5523 -179.8184 -0.5156 -176.1277 62.1038 -54.7349 -57.7873 -179.5558 63.6055 65.1219 -56.6466 -173.4853 179.6237 57.1889 -57.6296 -59.1944 178.3708 63.5524 59.0491 -63.3857 -178.2042 -0.0009 179.8493 -179.2898 0.5604 -0.3759 179.7036 122.8004 -57.1202 -123.9609 56.1186 1.4227 -178.5362 -179.2314 0.8097 -0.2503 -179.6569 179.8975 0.4908 -179.9321 0.1361 -0.0144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0586551367 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 3.230494 0.000000 2.232256 4.514564 0.000000 4.605402 3.742617 5.750695 0.000000 2.761172 3.034247 3.492150 2.272441 0.000000 3.782235 4.598835 5.040758 2.263370 2.357635 0.000000 4.484620 6.107276 5.921426 4.338594 4.271400 2.201792 0.000000 2.357386 3.967368 2.413202 3.596758 1.459034 2.853260 4.255811 0.000000 3.696975 5.030620 2.804366 4.391064 2.490652 3.918661 5.376315 1.528574 0.000000 3.405287 2.426392 3.814347 2.738089 1.463536 3.695873 5.676515 2.483210 3.031319 0.000000 1.318250 3.734561 1.203841 4.665772 2.466412 3.904450 4.880786 1.526848 2.533680 3.060993 0.000000 3.595695 3.570789 4.707973 1.210666 1.350748 1.420385 3.574958 2.491868 3.473830 2.405389 3.593481 0.000000 4.886954 5.791249 4.312369 4.114835 2.946540 3.835736 5.445329 2.531919 1.519639 3.523883 3.890251 3.438576 0.000000 3.055083 1.350702 3.676385 3.744506 2.459448 4.559169 6.264160 3.205854 3.977864 1.483297 3.057158 3.407630 4.814147 0.000000 1.436125 3.752544 2.691846 5.892712 4.130398 5.120551 5.514669 3.710032 4.895845 4.522863 2.363737 4.961532 6.206726 3.769565 0.000000 2.382414 3.861183 4.165104 6.099318 4.802670 5.362271 5.479320 4.712242 6.077234 5.226619 3.622236 5.316949 7.239710 4.371939 1.511992 0.000000 3.445012 2.215270 3.524692 5.085793 3.571449 5.745700 7.306844 3.912841 4.463518 2.597108 3.334021 4.676116 5.523985 1.355003 3.732813 4.511779 0.000000 3.733220 4.855392 5.114982 7.526620 6.220946 6.880931 6.892163 6.087842 7.358520 6.472554 4.840091 6.796823 8.611764 5.412941 2.493267 1.520688 5.250958 0.000000 5.110217 5.865611 6.228580 2.867992 3.549192 1.376615 2.241664 3.966826 4.737090 4.812550 5.151297 2.464422 4.256589 5.824977 6.433873 6.625522 7.043151 8.135464 0.000000 3.340871 4.850191 4.879716 3.428539 3.062099 1.365875 1.297990 3.162050 4.444549 4.439716 3.760613 2.512746 4.696671 4.968595 4.490272 4.567864 6.013530 6.055062 2.201795 0.000000 3.828112 2.218012 4.362330 5.799480 4.531873 6.436291 7.782887 4.946176 5.727458 3.698248 4.144164 5.460649 6.818593 2.227636 3.677819 4.068276 1.428585 4.489596 7.773181 6.513163 0.000000 3.682372 1.349641 4.854683 5.084001 4.230302 5.795938 7.083126 4.920917 5.953519 3.570751 4.308436 4.870084 6.893599 2.178608 3.683078 3.645218 2.219703 4.238758 7.099479 5.848791 1.352316 0.000000 5.412770 6.638779 6.651244 4.070175 4.489201 2.173718 1.370812 4.641003 5.515081 5.858496 5.603392 3.540445 5.199297 6.706178 6.596484 6.653335 7.857895 8.111770 1.357522 2.130363 8.473283 7.763746 0.000000 4.925822 5.581494 6.537416 8.171724 7.204029 7.585759 7.408763 7.249914 8.611878 7.467477 6.137745 7.573088 9.769846 6.395862 3.860949 2.548692 6.353085 1.495722 8.757336 6.701325 5.420085 4.912477 8.638213 0.000000 5.219433 5.601047 7.121286 7.802795 7.185900 7.239946 6.944527 7.410902 8.866645 7.541678 6.516794 7.317513 9.873902 6.591529 4.451961 2.957750 6.798653 2.525686 8.305523 6.345692 5.910072 5.118927 8.127299 1.327983 0.000000 2.641441 4.681463 2.989779 3.779585 2.079801 2.360628 3.359860 1.091546 2.112620 3.394924 2.098670 2.586500 2.767617 4.131007 3.985235 4.842157 4.902861 6.271909 3.330170 2.444724 5.814679 5.652021 3.780781 7.357069 7.422219 0.000000 3.982307 4.878370 2.766127 4.795861 2.864232 4.732915 6.323923 2.181621 1.091440 2.857598 2.771478 4.024084 2.157196 3.652005 5.024858 6.283795 3.894014 7.450195 5.633553 5.294008 5.253513 5.681576 6.493727 8.752232 9.104966 3.037563 0.000000 3.965102 5.843166 2.689112 5.337387 3.394150 4.502893 5.585006 2.122675 1.090737 4.039948 2.733954 4.327912 2.143392 4.817329 5.015850 6.294265 5.136313 7.505245 5.244771 4.794368 6.341225 6.653865 5.814468 8.818512 9.157535 2.359067 1.741139 0.000000 4.321977 2.701580 4.899206 2.263842 2.085275 3.867655 5.981323 3.358449 3.819598 1.088374 4.101333 2.450929 3.937221 2.126531 5.438747 5.957831 3.299966 7.204613 4.807020 4.811808 4.248772 3.927301 5.977120 8.062458 8.000804 4.132385 3.679319 4.885439 0.000000 3.922036 3.312170 3.687349 3.529731 2.097581 4.369925 6.344202 2.615333 2.580589 1.089904 3.225158 3.161931 3.084742 2.099404 4.992637 5.919629 2.743385 7.102692 5.387981 5.150931 4.076789 4.272559 6.461117 8.215377 8.409361 3.629708 2.093933 3.588912 1.741281 0.000000 5.046387 6.225805 4.750507 4.095552 3.211233 3.359395 4.716115 2.765387 2.175041 4.130400 4.196221 3.361321 1.092137 5.417318 6.410265 7.330769 6.244861 8.761261 3.519921 4.179546 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8.222823 4.811491 2.524953 3.967365 3.887326 2.826840 5.526325 4.611645 4.894461 4.092061 5.379303 6.427502 5.364560 0.000000 4.038387 4.662452 5.114190 8.026017 6.481960 7.417871 7.534144 6.347522 7.446483 6.599660 5.002644 7.246812 8.806954 5.486198 2.725853 2.160669 5.416168 1.098810 8.713092 6.642758 4.455613 3.937609 8.747505 2.120827 3.230852 6.760114 7.325594 7.568836 7.035615 7.437089 9.118490 8.948631 9.598561 2.524893 3.149959 3.070758 2.518698 6.203344 0.000000 4.085355 5.662478 5.168078 8.250172 6.735487 7.176765 6.792169 6.411747 7.615619 7.216449 5.069995 7.345966 8.931127 6.357407 2.733343 2.163878 6.433497 1.098575 8.345418 6.146259 5.748680 5.251030 8.117391 2.121630 3.237397 6.547630 7.731409 7.593713 7.698935 8.073580 9.042277 9.192144 9.768471 3.066813 2.601713 2.525007 3.071543 7.135793 1.743480 0.000000 5.852793 6.726584 6.781525 2.776472 3.946451 2.156897 3.319489 4.499948 5.135326 5.026801 5.768397 2.762620 4.439095 6.323291 7.206792 7.475016 7.449204 8.976955 1.076818 3.245214 8.443378 8.014057 2.239819 9.631464 9.204387 3.938202 5.941458 5.761398 4.911793 5.296480 3.811687 4.072167 5.325435 7.918462 7.489011 6.957614 7.309116 7.699599 9.561534 9.304024 0.000000 2.328836 4.493789 4.006828 3.882355 2.958258 2.151329 2.138603 2.961593 4.456469 4.234190 2.973923 2.855808 5.104741 4.575627 3.292023 3.456020 5.473743 4.885886 3.248630 1.077849 5.921402 5.361288 3.206743 5.677774 5.544753 2.531439 5.107554 4.790910 4.574084 5.048929 4.856565 5.194690 6.158024 4.241914 3.490140 2.866115 3.652579 6.021957 5.570714 5.100069 4.222709 0.000000 4.578267 3.276123 4.530035 7.288421 5.534678 7.638229 8.875556 5.517117 5.812478 4.744348 4.622580 6.741048 7.098013 3.290478 4.352689 4.944605 2.260020 5.289834 9.001375 7.620141 1.079097 2.178729 9.647186 6.303759 6.900167 6.491255 5.056147 6.149275 5.326609 5.050103 7.894569 7.094557 7.538649 3.390730 5.144151 5.955878 4.547234 2.746743 4.515719 5.919284 9.463544 6.788929 0.000000 4.069971 2.079475 5.304328 6.293505 5.113361 6.728314 7.800336 5.606817 6.495191 4.491272 4.823246 5.922406 7.617453 3.200763 3.825698 3.534602 3.304872 3.961490 8.074524 6.593645 2.242143 1.077988 8.624901 4.483757 4.672956 6.404954 6.048424 7.054501 4.633501 5.280741 8.214585 7.387939 8.358447 3.362151 4.873055 4.428297 2.682179 4.336467 3.486946 4.945568 8.610781 5.736343 2.743277 0.000000 6.384436 8.118471 7.411945 5.007100 5.581336 3.247362 2.158093 5.692096 6.598881 6.949582 6.517221 4.587951 6.258456 7.949256 7.430139 7.543386 8.996010 8.866990 2.198030 3.176469 9.771013 9.246708 1.079038 9.404349 8.982361 4.768575 7.570227 6.874142 6.991845 7.415687 5.399216 6.270929 7.152099 8.373495 7.391860 6.727206 7.697648 9.323726 9.677145 8.938116 2.760583 4.193713 10.716662 9.676194 0.000000 5.893807 6.456580 7.325590 9.353959 8.229531 8.647716 8.328714 8.268125 9.548443 8.472838 7.055809 8.690315 10.797463 7.513206 4.699243 3.531100 7.682857 2.193059 9.792247 7.698792 6.704198 5.898207 9.599143 1.089326 2.085862 8.493767 9.554657 9.706434 8.699498 9.432190 10.970910 10.868489 11.686123 4.869811 4.933320 3.838145 3.838311 8.560130 2.496131 2.491143 10.704588 6.702997 6.811810 5.160935 10.398397 0.000000 6.316830 6.435641 8.242181 8.632688 8.098744 8.144724 7.826516 8.505145 9.932658 8.360449 7.629921 8.214523 10.949049 7.663203 5.564737 4.069053 8.208971 3.516077 9.136570 7.296016 7.392273 6.254450 8.948924 2.107782 1.085593 8.656021 10.022954 10.296406 8.298891 9.421885 11.048720 10.821860 11.940783 5.984387 6.010411 3.967962 3.961918 9.208946 4.118102 4.123570 9.981414 6.480471 7.776649 5.446923 9.681764 2.411214 0.000000 4.668150 4.923408 6.745796 6.828365 6.286521 6.321633 6.176168 6.743716 8.198929 6.633199 5.996722 6.372833 9.151096 6.076336 4.181862 2.683261 6.768728 2.837945 7.357546 5.532195 6.176405 5.011056 7.263967 2.125637 1.085492 6.885334 8.342326 8.617406 6.587485 7.705625 9.236330 9.006501 10.160849 4.750318 4.752096 2.451619 2.440479 7.756711 3.597155 3.606727 8.191470 4.720100 6.748514 4.413491 8.069583 3.074195 1.845188 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695444 0.1774518 0.1364153 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2342.0267847337 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 -0.0580572414 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 2349.4977874817 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 -0.0602859883 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2307.4929968154 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 -0.0557331379 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 2303.5275739636 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 -0.0548480474 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 2336.4093783936 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 -0.0575182075 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 2342.7186359441 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 -0.0583584398 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 2344.3928943315 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 -0.0586157453 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 2342.3244825318 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 -0.0584455499 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 2343.1708087346 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 -0.0584944058 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 2342.3280161797 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 -0.0584395262 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 2342.3499692927 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 -0.0584555585 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 2341.9599172519 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 -0.0584527976 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 2341.3906994482 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 -0.0584363814 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 2339.8985509450 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 -0.0583818415 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 2337.3856876456 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 -0.0582488181 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 2339.2218936648 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 -0.0583751667 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 2343.0031435004 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 -0.0586701744 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 2339.2334141675 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 -0.0586048335 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 2342.1356517298 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 -0.0584147287 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 2343.1646730747 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 -0.0589165248 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 2339.7886574906 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 -0.0586483742 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 2339.7929350126 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 -0.0586487106 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 2334.8930919673 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 -0.0585266504 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 2338.1001081255 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 -0.0586401215 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 2338.2140526352 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 -0.0586953040 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 2338.0426041096 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 -0.0586912868 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 2338.6279448380 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 -0.0587409811 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 2338.9396758312 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 -0.0587403198 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 2339.3165194025 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 -0.0587460436 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 2334.7720895199 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 -0.0584807565 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 2338.4899797922 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 -0.0587663700 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 2338.8693153048 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 -0.0587450733 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 2338.6913909165 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 -0.0587353675 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 2338.7524039120 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 -0.0587513636 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 2338.6370301535 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 -0.0587668436 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 2338.6904580664 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 -0.0587669250 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 2338.6286121049 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 -0.0587671872 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 2338.6711878274 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 -0.0587692206 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 2338.6517015381 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 -0.0587697600 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= 1.09D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60017274102 -1164.81273096517 -0.212558224153 -1165.19103817877 -0.378307213602 -1165.26908795917 -0.078049780393 -1165.28549609636 -0.016408137197 -1165.28621465526 -0.000718558900 -1165.28630235392 -0.000087698656 -1165.28631020421 -0.000007850290 -1165.28631071915 -0.000000514937 -1165.28631082439 -0.000000105246 -1165.28631082753 -0.000000003134 -1165.28631082818 -0.000000000655 -1165.28631082807 0.000000000109 -1165.28631082819 -0.000000000118 -1165.28631083 14 1.161089143123e+03 -7.424631165258e+03 2.744076640530e+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. 7.10012576e-01 -1.75667533e+00 7.59503412e-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 0.006757522 0.001240411 -0.008742219 0.012169464 0.005461085 -0.011175425 -0.008090382 -0.004969109 0.012921184 -0.005052270 0.008129636 -0.017501260 0.000898997 0.000608925 -0.001448459 -0.002131804 0.000563053 0.000593807 0.013891774 -0.006229661 0.003911963 0.003811926 0.000745501 0.005990985 -0.001911285 0.001629271 0.003795479 -0.009118529 0.002915078 -0.002487894 0.003428136 0.007522668 -0.001887607 -0.000543931 -0.003420598 0.009170038 0.000149523 0.004684467 -0.000138257 -0.004898760 0.010310706 0.008268187 -0.001613009 -0.011120315 0.001847384 0.001227949 0.001740984 -0.001425417 -0.005318155 -0.000532529 0.005551704 -0.001027541 -0.001348330 0.001152608 0.000672822 0.010312084 -0.001881864 -0.007870518 -0.015381572 0.001882408 -0.004717277 -0.004558723 0.002398464 -0.000902126 -0.014661608 -0.006673208 0.009259684 0.009649490 -0.001176212 -0.001069466 -0.002540829 0.001107566 0.002582462 0.001182661 -0.004124330 -0.000957285 -0.001200293 -0.001227496 -0.000467329 -0.001565255 -0.000666219 0.000519208 -0.001577825 0.001093838 0.001825915 -0.000793222 -0.001077724 0.000432450 -0.000810052 0.000461181 0.002029665 -0.000316141 -0.000454830 -0.000323901 -0.000834191 -0.002199322 -0.001125009 0.001204941 0.001733838 -0.000505202 0.002258157 0.000041333 0.000140959 0.001879317 0.001014228 0.000670676 0.000787719 0.000333393 -0.001044380 0.001220759 -0.000030578 0.000446942 0.000490216 0.000568835 -0.001770088 -0.000127297 -0.000159623 0.000688501 -0.000500539 0.001743669 -0.001291989 -0.000505895 -0.000387656 -0.001731525 0.000372771 0.000146131 -0.000386666 -0.000664883 -0.000042387 0.000808151 0.000533851 0.000066813 0.000625740 0.000265876 -0.000001401 -0.000411490 -0.002084575 0.000266082 0.000967940 -0.001403877 -0.001318954 0.000273511 0.001437693 0.000167222 0.017501260 0.004642527 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.29017166318 -1165.29017548001 -0.000003816830 -1165.29017548558 -0.000000005565 -1165.29017551711 -0.000000031527 -1165.29017551876 -0.000000001658 -1165.29017551925 -0.000000000489 -1165.29017551940 -0.000000000148 -1165.29017551932 0.000000000079 -1165.29017552 8 1.160422479945e+03 -7.393030321759e+03 2.728722135058e+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) PT546332.400S Tue Jan 11 23:14:12 2022 7.41341585e-01 -1.93420095e+00 5.81241364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2901755 4.45E-9 4.185E-6 -5.1934399,16.1556882,-10.9622483,0.5924421,0.0099612,7.9762861 C01 [X(C18H23N3O4)] -1.9087122 -0.5650081 0.8161775 0.000002325 0.000002465 0.000003793 -0.000002662 0.000005292 0.000003916 -0.000004659 -0.000000874 0.000007978 -0.000002636 -0.000002915 -0.000007107 -0.000002958 -0.000002789 0.000007981 0.000009897 -0.000008116 -0.000022532 0.000010909 0.000000268 -0.000006838 -0.000002002 0.000001597 0.000000629 -0.000000508 0.000002542 -0.000003283 0.000008235 -0.000000027 -0.000004074 0.000003272 0.000000223 -0.000011917 0.000000322 0.000011940 0.000016464 0.000000879 0.000001303 -0.000000176 -0.000002061 -0.000001927 -0.000006527 -0.000001378 -0.000002709 -0.000001944 -0.000002192 0.000000032 0.000000451 -0.000003236 0.000000000 0.000006978 -0.000000807 0.000001519 0.000001454 -0.000004263 0.000005423 0.000003209 -0.000014968 -0.000001638 0.000009064 0.000001373 -0.000000259 0.000004466 0.000003242 -0.000002585 -0.000002296 0.000002505 -0.000003404 0.000003377 -0.000000638 -0.000000206 0.000000212 -0.000000830 -0.000000698 0.000000167 0.000000617 -0.000000938 -0.000001443 0.000000653 -0.000001809 -0.000001793 0.000002612 0.000001023 0.000000591 -0.000000207 0.000000901 -0.000003087 -0.000000071 -0.000002188 0.000002999 0.000002000 0.000000426 -0.000001421 0.000000776 -0.000000193 -0.000001033 0.000000079 -0.000000325 0.000000951 0.000000167 0.000001705 0.000001055 0.000000841 0.000000032 0.000001349 -0.000000923 0.000000571 0.000000690 -0.000000351 -0.000001606 -0.000001700 -0.000000087 0.000000532 0.000000912 -0.000000300 -0.000000515 0.000002708 0.000000712 -0.000000167 0.000000597 0.000000506 -0.000001248 -0.000004171 0.000001808 0.000000824 -0.000001669 -0.000000692 0.000000641 0.000001627 -0.000001839 -0.000001225 0.000001522 -0.000000214 0.000000912 -0.000002320 -0.000001281 -0.000000842 0.000000474 -0.000000671 -0.000000915 -0.000000005 -0.000001294 -0.000000052 -0.000000279 322.2102999999998 AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-310 PAULAPLA Optimization pefurazoate CONF1029 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 CONF1029 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/CONF1029/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 1.3297 1.459 1.3731 1.3663 1.2134 1.2231 1.4765 1.485 1.3582 1.4333 1.3887 1.3788 1.3099 1.3868 1.537 1.5339 1.0911 1.5281 1.0927 1.0918 1.4855 1.0877 1.0909 1.0948 1.0937 1.0931 1.3607 1.515 1.0914 1.0927 1.5291 1.0945 1.0936 1.4354 1.0789 1.5041 1.0988 1.0986 1.3632 1.0768 1.0778 1.3581 1.0791 1.078 1.079 1.3331 1.0893 1.0856 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 117.4818 107.2108 117.4222 123.5389 116.3858 123.5783 128.8508 106.7957 105.9113 112.7434 113.0975 107.3452 112.0006 106.7958 104.1619 112.2689 110.2263 106.7743 111.0074 110.0188 106.2859 113.3263 107.1278 109.7951 109.6608 109.2052 107.5539 124.2065 112.2859 123.3519 124.9864 118.4353 116.5721 111.0448 112.0904 110.3276 107.739 107.8523 107.6156 116.907 109.6213 133.4716 107.0132 108.1008 108.3758 112.0758 112.2064 108.9105 110.9507 109.2577 108.8076 110.2574 110.1949 107.2853 106.6874 125.8961 127.4124 115.6426 109.5257 109.7907 108.1238 108.1994 105.0152 105.5511 121.5297 132.9161 111.2932 121.7787 126.9184 106.2041 127.4322 126.3634 110.2747 116.087 133.636 110.4252 121.6331 127.9417 126.9413 114.5321 118.5266 120.9155 122.6846 116.3999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2.1205 177.7077 176.9862 56.0882 -61.8076 179.6523 -0.4029 0.4049 179.9267 -53.0221 75.3219 -170.3563 107.8163 -123.8396 -9.5179 -61.6341 177.2822 60.7732 136.1483 15.0646 -101.4444 -153.7843 27.1406 7.2359 -171.8392 37.3721 -143.4895 -131.1716 47.9667 -172.228 8.334 -1.5262 179.0358 171.1929 -7.7449 1.1464 -177.7914 -0.2672 178.6034 -0.7452 179.2167 -57.2314 67.0818 -177.8813 173.8546 -61.8322 53.2047 60.4269 -175.2599 -60.223 34.913 -149.4559 163.641 -20.728 -81.3111 94.32 -57.6186 62.944 -177.1452 178.5023 -60.9351 58.9757 61.1394 -178.298 -58.3871 -78.5385 101.5332 41.1073 -138.821 158.7272 -21.2011 0.2495 179.5523 -179.8184 -0.5156 -176.1277 62.1038 -54.7349 -57.7873 -179.5558 63.6055 65.1219 -56.6466 -173.4853 179.6237 57.1889 -57.6296 -59.1944 178.3708 63.5524 59.0491 -63.3857 -178.2042 -0.0009 179.8493 -179.2898 0.5604 -0.3759 179.7036 122.8004 -57.1202 -123.9609 56.1186 1.4227 -178.5362 -179.2314 0.8097 -0.2503 -179.6569 179.8975 0.4908 -179.9321 0.1361 -0.0144 -179.9462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00233 0.00252 0.00260 0.00295 0.00304 0.00423 0.00606 0.00625 0.00810 0.00893 0.01168 0.01190 0.01250 0.01454 0.01547 0.01929 0.01991 0.02203 0.02272 0.02506 0.02886 0.03023 0.03127 0.03507 0.03807 0.03858 0.03869 0.04089 0.04209 0.04222 0.04519 0.04538 0.04570 0.04607 0.04774 0.05011 0.05170 0.05362 0.05518 0.05799 0.05973 0.06039 0.06268 0.06368 0.06855 0.07108 0.08070 0.08264 0.08887 0.08996 0.09629 0.09958 0.09972 0.10086 0.10389 0.10599 0.10657 0.11157 0.11292 0.11933 0.12165 0.12819 0.13052 0.13356 0.14407 0.14436 0.15667 0.16101 0.16191 0.16809 0.18731 0.18896 0.19261 0.20173 0.20970 0.21486 0.21738 0.22381 0.22505 0.23414 0.23705 0.24124 0.24285 0.24535 0.24640 0.26743 0.27644 0.28590 0.28755 0.29358 0.30494 0.30983 0.31646 0.31989 0.32165 0.32641 0.32702 0.32871 0.32976 0.33143 0.33317 0.33348 0.33660 0.33809 0.33886 0.34113 0.34330 0.34362 0.34513 0.34810 0.34975 0.35409 0.35437 0.35581 0.36187 0.36544 0.36980 0.37048 0.37288 0.37355 0.37584 0.37671 0.39639 0.41202 0.42380 0.42595 0.45701 0.45917 0.46429 0.47724 0.54133 0.57098 0.58045 0.61588 0.64412 0.78060 0.82325 Angle between quadratic step and forces= 75.40 degrees. 1 2 0.00052455 0.00000026 0.00000016 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 2.51281 2.75709 2.59482 2.58196 2.29301 2.31131 2.79026 2.80632 2.56660 2.70846 2.62436 2.60558 2.47529 2.62075 2.90460 2.89869 2.06189 2.88770 2.06493 2.06313 2.80714 2.05540 2.06141 2.06885 2.06685 2.06569 2.57139 2.86293 2.06246 2.06490 2.88949 2.06831 2.06655 2.71247 2.03873 2.84233 2.07645 2.07601 2.57601 2.03489 2.03684 2.56651 2.03920 2.03710 2.03909 2.51920 2.05853 2.05147 2.05128 2.05044 1.87118 2.04940 2.15616 2.03132 2.15685 2.24887 1.86394 1.84850 1.96774 1.97392 1.87353 1.95478 1.86394 1.81797 1.95946 1.92381 1.86356 1.93744 1.92019 1.85504 1.97792 1.86973 1.91629 1.91394 1.90599 1.87717 2.16781 1.95976 2.15290 2.18142 2.06709 2.03457 1.93810 1.95635 1.92558 1.88040 1.88238 1.87825 2.04041 1.91325 2.32952 1.86773 1.88672 1.89151 1.95609 1.95837 1.90085 1.93646 1.90691 1.89905 1.92435 1.92326 1.87248 1.86205 2.19730 2.22377 2.01834 1.91158 1.91621 1.88712 1.88844 1.83286 1.84221 2.12109 2.31982 1.94243 2.12544 2.21514 1.85361 2.22411 2.20546 1.92466 2.02610 2.33239 1.92728 2.12290 2.23300 2.21554 1.99896 2.06868 2.11037 2.14125 2.03156 0.03701 3.10158 3.08899 0.97892 -1.07875 3.13553 -0.00703 0.00707 3.14031 -0.92541 1.31462 -2.97328 1.88175 -2.16141 -0.16612 -1.07572 3.09416 1.06069 2.37624 0.26293 -1.77054 -2.68404 0.47369 0.12629 -2.99916 0.65227 -2.50436 -2.28938 0.83718 -3.00594 0.14546 -0.02664 3.12476 2.98788 -0.13517 0.02001 -3.10304 -0.00466 3.11722 -0.01301 3.12792 -0.99888 1.17080 -3.10461 3.03434 -1.07918 0.92860 1.05465 -3.05886 -1.05109 0.60935 -2.60850 2.85607 -0.36177 -1.41915 1.64619 -1.00563 1.09858 -3.09177 3.11545 -1.06352 1.02932 1.06708 -3.11189 -1.01905 -1.37076 1.77209 0.71746 -2.42288 2.77031 -0.37003 0.00435 3.13378 -3.13842 -0.00900 -3.07401 1.08392 -0.95530 -1.00858 -3.13384 1.11013 1.13659 -0.98867 -3.02789 3.13503 0.99813 -1.00583 -1.03314 3.11316 1.10920 1.03060 -1.10629 -3.11025 -0.00002 3.13896 -3.12920 0.00978 -0.00656 3.13642 2.14327 -0.99693 -2.16353 0.97945 0.02483 -3.11604 -3.12818 0.01413 -0.00437 -3.13560 3.13980 0.00857 -3.14041 0.00238 -0.00025 -3.14065 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.001200 YES YES NO YES -1.172813e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2338.6517015381 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 -0.0587697600 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.071635 0.000000 2.248260 4.368905 0.000000 4.634360 4.333226 5.864619 0.000000 2.732914 3.155596 3.601819 2.290330 0.000000 3.739128 4.981417 4.954793 2.284650 2.374961 0.000000 4.401680 6.437548 5.664301 4.392665 4.285955 2.220040 0.000000 2.380776 3.902180 2.423193 3.605389 1.476544 2.876609 4.283560 0.000000 3.707120 4.777592 2.840274 4.384336 2.509483 4.018156 5.510657 1.537046 0.000000 3.434703 2.436851 4.127972 2.743070 1.485038 3.723013 5.704640 2.530851 3.014539 0.000000 1.329723 3.588955 1.213411 4.728064 2.511996 3.850779 4.743099 1.533921 2.545956 3.227338 0.000000 3.588201 3.984155 4.756501 1.223093 1.358185 1.433257 3.606912 2.498169 3.497426 2.417174 3.612877 0.000000 4.917861 5.713668 4.329899 4.114712 2.998225 4.000642 5.666454 2.545145 1.528106 3.508302 3.906657 3.494603 0.000000 3.066399 1.373121 3.737698 4.030444 2.481728 4.718812 6.407176 3.075720 3.619350 1.485476 3.039897 3.591670 4.545561 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6.646357 7.981740 4.675624 5.093461 3.718657 3.927297 5.703316 6.314061 2.243561 3.863448 4.419239 1.435378 5.045084 8.003580 6.702433 0.000000 3.539509 1.366313 4.533483 5.691361 4.315490 6.171001 7.428534 4.756063 5.515788 3.593952 4.061725 5.267981 6.641103 2.205111 3.570402 3.676866 2.234472 4.375661 7.530588 6.164338 1.358136 0.000000 5.361107 7.046417 6.466237 4.099138 4.531264 2.191326 1.386841 4.692376 5.693725 5.909233 5.515361 3.569979 5.470990 6.876643 6.462166 6.607628 7.928914 7.984861 1.363163 2.152928 8.695448 8.175128 0.000000 4.956775 5.555145 6.571069 8.275102 7.205629 7.582887 7.337563 7.309719 8.638182 7.491552 6.177708 7.620271 9.834942 6.615781 3.883905 2.567263 6.909510 1.504094 8.731699 6.665327 6.046399 5.153666 8.580051 0.000000 5.248121 5.551501 7.156801 7.841878 7.135685 7.280797 7.036286 7.470917 8.886878 7.433258 6.555546 7.335175 9.940050 6.721003 4.480876 2.983462 7.246203 2.539604 8.341642 6.421739 6.482750 5.388748 8.193682 1.333102 0.000000 2.748366 4.755571 2.898113 3.744879 2.081176 2.367815 3.427741 1.091104 2.126556 3.421723 2.088634 2.560188 2.746745 4.082761 4.068404 4.993600 4.710459 6.398789 3.335845 2.505110 5.663983 5.642625 3.821998 7.524946 7.638919 0.000000 3.933744 4.408121 2.951384 4.741735 2.827851 4.778585 6.397313 2.172066 1.092714 2.774257 2.809747 3.997718 2.174011 3.116095 5.020462 6.199730 3.054262 7.419602 5.759092 5.310911 4.398269 5.007413 6.625254 8.682345 8.981520 3.041469 0.000000 3.980182 5.523035 2.567638 5.347350 3.415068 4.626464 5.761218 2.126747 1.091761 4.024672 2.687687 4.366240 2.160851 4.421622 5.007732 6.319811 4.413139 7.515407 5.441612 4.909600 5.566393 6.099849 6.037275 8.854387 9.227571 2.407686 1.747873 0.000000 4.123970 2.602554 5.138184 2.269909 2.083207 3.838102 5.893640 3.420064 3.983542 1.087671 4.155380 2.433397 4.212851 2.115863 5.310608 5.597646 3.364148 6.965528 4.866606 4.686279 4.272329 3.886268 5.980286 7.694247 7.457113 4.156937 3.798513 5.026707 0.000000 4.209112 3.315285 4.387340 3.241503 2.119554 4.302353 6.356861 2.807337 2.693591 1.090851 3.688727 3.011883 2.962348 2.112506 5.432893 6.155177 2.805461 7.487555 5.296718 5.160477 4.126112 4.301168 6.420784 8.476565 8.482201 3.720242 2.259136 3.741768 1.757464 0.000000 5.115866 6.312844 4.659124 4.180482 3.319147 3.615055 5.029946 2.789105 2.176046 4.176724 4.183915 3.496679 1.094789 5.272820 6.462305 7.445146 5.798289 8.860115 3.866714 4.429643 7.085734 7.297898 4.712246 9.992397 10.052667 2.542406 3.085168 2.520197 4.794303 3.825443 0.000000 5.108597 5.379428 4.910032 3.363759 2.723216 3.819450 5.767348 2.845850 2.188249 2.992671 4.291536 3.028615 1.093733 4.249469 6.503507 7.373644 4.857901 8.810776 4.306372 4.891604 6.227434 6.430783 5.456618 9.870927 9.855466 3.172111 2.549012 3.083556 3.480744 2.384398 1.767617 0.000000 5.819166 6.504571 4.909748 5.077588 4.014512 5.076039 6.680327 3.491132 2.165770 4.304328 4.701862 4.554811 1.093115 5.243534 7.077597 8.198596 5.452917 9.536010 5.489685 5.919385 6.848440 7.337816 6.434607 10.752939 10.919394 3.726650 2.510268 2.491234 5.014560 3.558890 1.768392 1.764875 0.000000 2.075878 3.442105 2.639219 6.461629 4.501674 5.808517 6.311230 4.070181 5.000264 4.693598 2.630318 5.525293 6.428229 3.680747 1.091408 2.174685 3.496630 2.762727 7.152100 5.250994 3.075259 3.044482 7.377983 4.184423 4.927321 4.607797 4.875138 5.076057 5.409826 5.365504 6.801961 6.683468 7.151969 0.000000 2.080334 4.674976 2.692975 6.638406 4.765262 5.382838 5.290688 4.073265 5.166100 5.454374 2.674580 5.550570 6.504441 4.839147 1.092698 2.177277 4.905918 2.823344 6.582111 4.491843 4.768031 4.619786 6.502192 4.232718 4.951369 4.180550 5.399865 5.036525 6.174398 6.146335 6.597198 6.912132 7.292711 1.777124 0.000000 2.639761 4.331941 4.581071 5.953958 4.814561 4.874380 4.605958 4.825479 6.274308 5.505351 3.912343 5.120892 7.337572 5.044978 2.141713 1.094501 5.626832 2.166756 6.013850 3.876426 5.345490 4.547544 5.855489 2.831065 2.937294 4.844569 6.561335 6.503984 5.814512 6.479683 7.346277 7.427336 8.315774 3.067102 2.486161 0.000000 2.571927 2.892984 4.522479 5.643714 4.456276 5.233889 5.659255 4.744819 6.070718 4.664798 3.828505 4.983876 7.189902 3.881951 2.135266 1.093569 4.417249 2.165267 6.526687 4.637686 3.906132 2.916418 6.716680 2.828637 2.930249 5.136923 6.077197 6.478823 4.899211 5.663767 7.446615 7.126623 8.118514 2.520271 3.062161 1.762130 0.000000 4.121059 3.274329 3.497784 5.741238 3.879234 6.209685 7.813697 3.737878 3.484208 3.022181 3.499529 5.184701 4.595846 2.176448 4.704963 5.705796 1.078850 6.627250 7.432309 6.558823 2.259618 3.281804 8.283140 7.814935 8.222823 4.811491 2.524953 3.967365 3.887326 2.826840 5.526325 4.611645 4.894461 4.092061 5.379303 6.427502 5.364560 0.000000 4.038387 4.662452 5.114190 8.026017 6.481960 7.417871 7.534144 6.347522 7.446483 6.599660 5.002644 7.246812 8.806954 5.486198 2.725853 2.160669 5.416168 1.098810 8.713092 6.642758 4.455613 3.937609 8.747505 2.120827 3.230852 6.760114 7.325594 7.568836 7.035615 7.437089 9.118490 8.948631 9.598561 2.524893 3.149959 3.070758 2.518698 6.203344 0.000000 4.085355 5.662478 5.168078 8.250172 6.735487 7.176765 6.792169 6.411747 7.615619 7.216449 5.069995 7.345966 8.931127 6.357407 2.733343 2.163878 6.433497 1.098575 8.345418 6.146259 5.748680 5.251030 8.117391 2.121630 3.237397 6.547630 7.731409 7.593713 7.698935 8.073580 9.042277 9.192144 9.768471 3.066813 2.601713 2.525007 3.071543 7.135793 1.743480 0.000000 5.852793 6.726584 6.781525 2.776472 3.946451 2.156897 3.319489 4.499948 5.135326 5.026801 5.768397 2.762620 4.439095 6.323291 7.206792 7.475016 7.449204 8.976955 1.076818 3.245214 8.443378 8.014057 2.239819 9.631464 9.204387 3.938202 5.941458 5.761398 4.911793 5.296480 3.811687 4.072167 5.325435 7.918462 7.489011 6.957614 7.309116 7.699599 9.561534 9.304024 0.000000 2.328836 4.493789 4.006828 3.882355 2.958258 2.151329 2.138603 2.961593 4.456469 4.234190 2.973923 2.855808 5.104741 4.575627 3.292023 3.456020 5.473743 4.885886 3.248630 1.077849 5.921402 5.361288 3.206743 5.677774 5.544753 2.531439 5.107554 4.790910 4.574084 5.048929 4.856565 5.194690 6.158024 4.241914 3.490140 2.866115 3.652579 6.021957 5.570714 5.100069 4.222709 0.000000 4.578267 3.276123 4.530035 7.288421 5.534678 7.638229 8.875556 5.517117 5.812478 4.744348 4.622580 6.741048 7.098013 3.290478 4.352689 4.944605 2.260020 5.289834 9.001375 7.620141 1.079097 2.178729 9.647186 6.303759 6.900167 6.491255 5.056147 6.149275 5.326609 5.050103 7.894569 7.094557 7.538649 3.390730 5.144151 5.955878 4.547234 2.746743 4.515719 5.919284 9.463544 6.788929 0.000000 4.069971 2.079475 5.304328 6.293505 5.113361 6.728314 7.800336 5.606817 6.495191 4.491272 4.823246 5.922406 7.617453 3.200763 3.825698 3.534602 3.304872 3.961490 8.074524 6.593645 2.242143 1.077988 8.624901 4.483757 4.672956 6.404954 6.048424 7.054501 4.633501 5.280741 8.214585 7.387939 8.358447 3.362151 4.873055 4.428297 2.682179 4.336467 3.486946 4.945568 8.610781 5.736343 2.743277 0.000000 6.384436 8.118471 7.411945 5.007100 5.581336 3.247362 2.158093 5.692096 6.598881 6.949582 6.517221 4.587951 6.258456 7.949256 7.430139 7.543386 8.996010 8.866990 2.198030 3.176469 9.771013 9.246708 1.079038 9.404349 8.982361 4.768575 7.570227 6.874142 6.991845 7.415687 5.399216 6.270929 7.152099 8.373495 7.391860 6.727206 7.697648 9.323726 9.677145 8.938116 2.760583 4.193713 10.716662 9.676194 0.000000 5.893807 6.456580 7.325590 9.353959 8.229531 8.647716 8.328714 8.268125 9.548443 8.472838 7.055809 8.690315 10.797463 7.513206 4.699243 3.531100 7.682857 2.193059 9.792247 7.698792 6.704198 5.898207 9.599143 1.089326 2.085862 8.493767 9.554657 9.706434 8.699498 9.432190 10.970910 10.868489 11.686123 4.869811 4.933320 3.838145 3.838311 8.560130 2.496131 2.491143 10.704588 6.702997 6.811810 5.160935 10.398397 0.000000 6.316830 6.435641 8.242181 8.632688 8.098744 8.144724 7.826516 8.505145 9.932658 8.360449 7.629921 8.214523 10.949049 7.663203 5.564737 4.069053 8.208971 3.516077 9.136570 7.296016 7.392273 6.254450 8.948924 2.107782 1.085593 8.656021 10.022954 10.296406 8.298891 9.421885 11.048720 10.821860 11.940783 5.984387 6.010411 3.967962 3.961918 9.208946 4.118102 4.123570 9.981414 6.480471 7.776649 5.446923 9.681764 2.411214 0.000000 4.668150 4.923408 6.745796 6.828365 6.286521 6.321633 6.176168 6.743716 8.198929 6.633199 5.996722 6.372833 9.151096 6.076336 4.181862 2.683261 6.768728 2.837945 7.357546 5.532195 6.176405 5.011056 7.263967 2.125637 1.085492 6.885334 8.342326 8.617406 6.587485 7.705625 9.236330 9.006501 10.160849 4.750318 4.752096 2.451619 2.440479 7.756711 3.597155 3.606727 8.191470 4.720100 6.748514 4.413491 8.069583 3.074195 1.845188 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695444 0.1774518 0.1364153 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= 1.09D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29017551918 -1165.29017552 1 1.160422480895e+03 -7.393030323206e+03 2.728722135555e+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. 14872 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= 2.05D+02 3.84D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 4.02D+01 1.15D+00. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.74D-01 3.96D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.98D-03 4.43D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 4.13D-06 1.76D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.40D-09 5.60D-06. 36 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.06D-11 2.88D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.57D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 881 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 339.236 -17.241 328.927 16.636 -19.857 295.881 352.123 -17.811 354.997 26.205 -27.701 341.043 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT184149.600S Wed Jan 12 01:03:59 2022 7.41340696e-01 -1.93420208e+00 5.81241526e-01 3.39235894e+02 -1.72409551e+01 3.28927286e+02 1.66359800e+01 -1.98568257e+01 2.95880767e+02 -6.3710 -4.2515 -0.0003 0.0003 0.0006 8.7720 18.3263 25.6887 29.3674 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 18.0893 25.6326 29.1848 35.0206 53.1141 56.1236 66.6918 77.4887 79.6232 100.3781 105.8105 123.0882 137.4140 150.0959 152.1482 168.6296 198.6032 207.7149 220.0161 227.1618 254.5954 263.7160 282.6161 312.6791 347.0532 373.9406 378.2781 391.2488 421.6881 463.5500 514.9214 558.5176 564.0579 574.6639 605.2049 611.4555 644.5967 664.3516 673.1343 719.0138 752.7298 753.5579 762.2487 775.1615 776.8725 798.1441 836.3563 849.9436 865.1465 875.4347 887.2175 888.1557 892.5873 901.0841 902.2690 919.2392 920.8410 935.5414 940.5509 952.4921 978.4864 996.7584 1013.8665 1019.9688 1032.2638 1035.6584 1055.1537 1079.7841 1085.7272 1090.0173 1102.5339 1110.0892 1119.2953 1140.1977 1142.4201 1157.1649 1177.2835 1209.2346 1224.5560 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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/CONF1029/ #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 CONF1029 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 2338.6517015381 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 -0.0587697600 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.071635 0.000000 2.248260 4.368905 0.000000 4.634360 4.333226 5.864619 0.000000 2.732914 3.155596 3.601819 2.290330 0.000000 3.739128 4.981417 4.954793 2.284650 2.374961 0.000000 4.401680 6.437548 5.664301 4.392665 4.285955 2.220040 0.000000 2.380776 3.902180 2.423193 3.605389 1.476544 2.876609 4.283560 0.000000 3.707120 4.777592 2.840274 4.384336 2.509483 4.018156 5.510657 1.537046 0.000000 3.434703 2.436851 4.127972 2.743070 1.485038 3.723013 5.704640 2.530851 3.014539 0.000000 1.329723 3.588955 1.213411 4.728064 2.511996 3.850779 4.743099 1.533921 2.545956 3.227338 0.000000 3.588201 3.984155 4.756501 1.223093 1.358185 1.433257 3.606912 2.498169 3.497426 2.417174 3.612877 0.000000 4.917861 5.713668 4.329899 4.114712 2.998225 4.000642 5.666454 2.545145 1.528106 3.508302 3.906657 3.494603 0.000000 3.066399 1.373121 3.737698 4.030444 2.481728 4.718812 6.407176 3.075720 3.619350 1.485476 3.039897 3.591670 4.545561 0.000000 1.458987 3.619166 2.701183 5.989532 4.160537 5.061132 5.325979 3.747250 4.918605 4.659068 2.384815 4.996284 6.249019 3.922237 0.000000 2.391094 3.724061 4.174724 6.151817 4.769648 5.339941 5.416264 4.748630 6.085884 5.213371 3.637759 5.326640 7.282085 4.483501 1.514998 0.000000 3.546084 2.234251 3.519828 5.305438 3.525807 5.818971 7.381680 3.643924 3.827613 2.615247 3.268585 4.779253 4.959013 1.360722 4.077399 4.878132 0.000000 3.762187 4.808883 5.142317 7.653136 6.250421 6.846177 6.725686 6.141973 7.386433 6.579013 4.876060 6.852387 8.670668 5.658750 2.507954 1.529054 5.815131 0.000000 5.077725 6.304808 6.135350 2.875195 3.600463 1.388750 2.258549 4.018570 4.902798 4.869157 5.108294 2.486880 4.508810 6.006807 6.362581 6.596938 7.114023 8.073534 0.000000 3.251180 5.151304 4.668822 3.482541 3.053707 1.378813 1.309866 3.168335 4.528521 4.448662 3.628942 2.536662 4.854651 5.099016 4.337859 4.516427 6.090338 5.944757 2.221793 0.000000 3.824456 2.235482 4.085216 6.219184 4.534624 6.646357 7.981740 4.675624 5.093461 3.718657 3.927297 5.703316 6.314061 2.243561 3.863448 4.419239 1.435378 5.045084 8.003580 6.702433 0.000000 3.539509 1.366313 4.533483 5.691361 4.315490 6.171001 7.428534 4.756063 5.515788 3.593952 4.061725 5.267981 6.641103 2.205111 3.570402 3.676866 2.234472 4.375661 7.530588 6.164338 1.358136 0.000000 5.361107 7.046417 6.466237 4.099138 4.531264 2.191326 1.386841 4.692376 5.693725 5.909233 5.515361 3.569979 5.470990 6.876643 6.462166 6.607628 7.928914 7.984861 1.363163 2.152928 8.695448 8.175128 0.000000 4.956775 5.555145 6.571069 8.275102 7.205629 7.582887 7.337563 7.309719 8.638182 7.491552 6.177708 7.620271 9.834942 6.615781 3.883905 2.567263 6.909510 1.504094 8.731699 6.665327 6.046399 5.153666 8.580051 0.000000 5.248121 5.551501 7.156801 7.841878 7.135685 7.280797 7.036286 7.470917 8.886878 7.433258 6.555546 7.335175 9.940050 6.721003 4.480876 2.983462 7.246203 2.539604 8.341642 6.421739 6.482750 5.388748 8.193682 1.333102 0.000000 2.748366 4.755571 2.898113 3.744879 2.081176 2.367815 3.427741 1.091104 2.126556 3.421723 2.088634 2.560188 2.746745 4.082761 4.068404 4.993600 4.710459 6.398789 3.335845 2.505110 5.663983 5.642625 3.821998 7.524946 7.638919 0.000000 3.933744 4.408121 2.951384 4.741735 2.827851 4.778585 6.397313 2.172066 1.092714 2.774257 2.809747 3.997718 2.174011 3.116095 5.020462 6.199730 3.054262 7.419602 5.759092 5.310911 4.398269 5.007413 6.625254 8.682345 8.981520 3.041469 0.000000 3.980182 5.523035 2.567638 5.347350 3.415068 4.626464 5.761218 2.126747 1.091761 4.024672 2.687687 4.366240 2.160851 4.421622 5.007732 6.319811 4.413139 7.515407 5.441612 4.909600 5.566393 6.099849 6.037275 8.854387 9.227571 2.407686 1.747873 0.000000 4.123970 2.602554 5.138184 2.269909 2.083207 3.838102 5.893640 3.420064 3.983542 1.087671 4.155380 2.433397 4.212851 2.115863 5.310608 5.597646 3.364148 6.965528 4.866606 4.686279 4.272329 3.886268 5.980286 7.694247 7.457113 4.156937 3.798513 5.026707 0.000000 4.209112 3.315285 4.387340 3.241503 2.119554 4.302353 6.356861 2.807337 2.693591 1.090851 3.688727 3.011883 2.962348 2.112506 5.432893 6.155177 2.805461 7.487555 5.296718 5.160477 4.126112 4.301168 6.420784 8.476565 8.482201 3.720242 2.259136 3.741768 1.757464 0.000000 5.115866 6.312844 4.659124 4.180482 3.319147 3.615055 5.029946 2.789105 2.176046 4.176724 4.183915 3.496679 1.094789 5.272820 6.462305 7.445146 5.798289 8.860115 3.866714 4.429643 7.085734 7.297898 4.712246 9.992397 10.052667 2.542406 3.085168 2.520197 4.794303 3.825443 0.000000 5.108597 5.379428 4.910032 3.363759 2.723216 3.819450 5.767348 2.845850 2.188249 2.992671 4.291536 3.028615 1.093733 4.249469 6.503507 7.373644 4.857901 8.810776 4.306372 4.891604 6.227434 6.430783 5.456618 9.870927 9.855466 3.172111 2.549012 3.083556 3.480744 2.384398 1.767617 0.000000 5.819166 6.504571 4.909748 5.077588 4.014512 5.076039 6.680327 3.491132 2.165770 4.304328 4.701862 4.554811 1.093115 5.243534 7.077597 8.198596 5.452917 9.536010 5.489685 5.919385 6.848440 7.337816 6.434607 10.752939 10.919394 3.726650 2.510268 2.491234 5.014560 3.558890 1.768392 1.764875 0.000000 2.075878 3.442105 2.639219 6.461629 4.501674 5.808517 6.311230 4.070181 5.000264 4.693598 2.630318 5.525293 6.428229 3.680747 1.091408 2.174685 3.496630 2.762727 7.152100 5.250994 3.075259 3.044482 7.377983 4.184423 4.927321 4.607797 4.875138 5.076057 5.409826 5.365504 6.801961 6.683468 7.151969 0.000000 2.080334 4.674976 2.692975 6.638406 4.765262 5.382838 5.290688 4.073265 5.166100 5.454374 2.674580 5.550570 6.504441 4.839147 1.092698 2.177277 4.905918 2.823344 6.582111 4.491843 4.768031 4.619786 6.502192 4.232718 4.951369 4.180550 5.399865 5.036525 6.174398 6.146335 6.597198 6.912132 7.292711 1.777124 0.000000 2.639761 4.331941 4.581071 5.953958 4.814561 4.874380 4.605958 4.825479 6.274308 5.505351 3.912343 5.120892 7.337572 5.044978 2.141713 1.094501 5.626832 2.166756 6.013850 3.876426 5.345490 4.547544 5.855489 2.831065 2.937294 4.844569 6.561335 6.503984 5.814512 6.479683 7.346277 7.427336 8.315774 3.067102 2.486161 0.000000 2.571927 2.892984 4.522479 5.643714 4.456276 5.233889 5.659255 4.744819 6.070718 4.664798 3.828505 4.983876 7.189902 3.881951 2.135266 1.093569 4.417249 2.165267 6.526687 4.637686 3.906132 2.916418 6.716680 2.828637 2.930249 5.136923 6.077197 6.478823 4.899211 5.663767 7.446615 7.126623 8.118514 2.520271 3.062161 1.762130 0.000000 4.121059 3.274329 3.497784 5.741238 3.879234 6.209685 7.813697 3.737878 3.484208 3.022181 3.499529 5.184701 4.595846 2.176448 4.704963 5.705796 1.078850 6.627250 7.432309 6.558823 2.259618 3.281804 8.283140 7.814935 8.222823 4.811491 2.524953 3.967365 3.887326 2.826840 5.526325 4.611645 4.894461 4.092061 5.379303 6.427502 5.364560 0.000000 4.038387 4.662452 5.114190 8.026017 6.481960 7.417871 7.534144 6.347522 7.446483 6.599660 5.002644 7.246812 8.806954 5.486198 2.725853 2.160669 5.416168 1.098810 8.713092 6.642758 4.455613 3.937609 8.747505 2.120827 3.230852 6.760114 7.325594 7.568836 7.035615 7.437089 9.118490 8.948631 9.598561 2.524893 3.149959 3.070758 2.518698 6.203344 0.000000 4.085355 5.662478 5.168078 8.250172 6.735487 7.176765 6.792169 6.411747 7.615619 7.216449 5.069995 7.345966 8.931127 6.357407 2.733343 2.163878 6.433497 1.098575 8.345418 6.146259 5.748680 5.251030 8.117391 2.121630 3.237397 6.547630 7.731409 7.593713 7.698935 8.073580 9.042277 9.192144 9.768471 3.066813 2.601713 2.525007 3.071543 7.135793 1.743480 0.000000 5.852793 6.726584 6.781525 2.776472 3.946451 2.156897 3.319489 4.499948 5.135326 5.026801 5.768397 2.762620 4.439095 6.323291 7.206792 7.475016 7.449204 8.976955 1.076818 3.245214 8.443378 8.014057 2.239819 9.631464 9.204387 3.938202 5.941458 5.761398 4.911793 5.296480 3.811687 4.072167 5.325435 7.918462 7.489011 6.957614 7.309116 7.699599 9.561534 9.304024 0.000000 2.328836 4.493789 4.006828 3.882355 2.958258 2.151329 2.138603 2.961593 4.456469 4.234190 2.973923 2.855808 5.104741 4.575627 3.292023 3.456020 5.473743 4.885886 3.248630 1.077849 5.921402 5.361288 3.206743 5.677774 5.544753 2.531439 5.107554 4.790910 4.574084 5.048929 4.856565 5.194690 6.158024 4.241914 3.490140 2.866115 3.652579 6.021957 5.570714 5.100069 4.222709 0.000000 4.578267 3.276123 4.530035 7.288421 5.534678 7.638229 8.875556 5.517117 5.812478 4.744348 4.622580 6.741048 7.098013 3.290478 4.352689 4.944605 2.260020 5.289834 9.001375 7.620141 1.079097 2.178729 9.647186 6.303759 6.900167 6.491255 5.056147 6.149275 5.326609 5.050103 7.894569 7.094557 7.538649 3.390730 5.144151 5.955878 4.547234 2.746743 4.515719 5.919284 9.463544 6.788929 0.000000 4.069971 2.079475 5.304328 6.293505 5.113361 6.728314 7.800336 5.606817 6.495191 4.491272 4.823246 5.922406 7.617453 3.200763 3.825698 3.534602 3.304872 3.961490 8.074524 6.593645 2.242143 1.077988 8.624901 4.483757 4.672956 6.404954 6.048424 7.054501 4.633501 5.280741 8.214585 7.387939 8.358447 3.362151 4.873055 4.428297 2.682179 4.336467 3.486946 4.945568 8.610781 5.736343 2.743277 0.000000 6.384436 8.118471 7.411945 5.007100 5.581336 3.247362 2.158093 5.692096 6.598881 6.949582 6.517221 4.587951 6.258456 7.949256 7.430139 7.543386 8.996010 8.866990 2.198030 3.176469 9.771013 9.246708 1.079038 9.404349 8.982361 4.768575 7.570227 6.874142 6.991845 7.415687 5.399216 6.270929 7.152099 8.373495 7.391860 6.727206 7.697648 9.323726 9.677145 8.938116 2.760583 4.193713 10.716662 9.676194 0.000000 5.893807 6.456580 7.325590 9.353959 8.229531 8.647716 8.328714 8.268125 9.548443 8.472838 7.055809 8.690315 10.797463 7.513206 4.699243 3.531100 7.682857 2.193059 9.792247 7.698792 6.704198 5.898207 9.599143 1.089326 2.085862 8.493767 9.554657 9.706434 8.699498 9.432190 10.970910 10.868489 11.686123 4.869811 4.933320 3.838145 3.838311 8.560130 2.496131 2.491143 10.704588 6.702997 6.811810 5.160935 10.398397 0.000000 6.316830 6.435641 8.242181 8.632688 8.098744 8.144724 7.826516 8.505145 9.932658 8.360449 7.629921 8.214523 10.949049 7.663203 5.564737 4.069053 8.208971 3.516077 9.136570 7.296016 7.392273 6.254450 8.948924 2.107782 1.085593 8.656021 10.022954 10.296406 8.298891 9.421885 11.048720 10.821860 11.940783 5.984387 6.010411 3.967962 3.961918 9.208946 4.118102 4.123570 9.981414 6.480471 7.776649 5.446923 9.681764 2.411214 0.000000 4.668150 4.923408 6.745796 6.828365 6.286521 6.321633 6.176168 6.743716 8.198929 6.633199 5.996722 6.372833 9.151096 6.076336 4.181862 2.683261 6.768728 2.837945 7.357546 5.532195 6.176405 5.011056 7.263967 2.125637 1.085492 6.885334 8.342326 8.617406 6.587485 7.705625 9.236330 9.006501 10.160849 4.750318 4.752096 2.451619 2.440479 7.756711 3.597155 3.606727 8.191470 4.720100 6.748514 4.413491 8.069583 3.074195 1.845188 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695444 0.1774518 0.1364153 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= 1.09D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29017551939 -1165.29017552 1 1.160422479456e+03 -7.393030320757e+03 2.728722134545e+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. PT1497.800S Wed Jan 12 01:04:58 2022 GINC-CIBELES2-310 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF1029 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2901755 RMSD=5.257e-09 Dipole=-1.9087113,-0.5650086,0.8161771 Quadrupole=-5.1934406,16.1556841,-10.9622434,0.5924442,0.0099627,7.9762858 PG=C01 [X(C18H23N3O4)] 0 0.1252370744 -0.9252322136 0.7858839348 0 -1.9410581133 -0.794782617 -1.483113812 0 -0.8877107381 -0.4945049315 2.7462627471 0 0.3868131115 2.8350057905 -1.9103140715 0 -0.3771803791 1.5956628857 -0.1422767598 0 1.9226203433 2.1444636675 -0.3662702218 0 3.8788150469 1.3174821507 0.2802447649 0 -0.2783532091 1.3612950416 1.3121944882 0 -1.2287331409 2.2557365207 2.1241449277 0 -1.7270582734 1.5214516176 -0.7568174787 0 -0.415083051 -0.1180448354 1.6939952464 0 0.5824163497 2.2262735524 -0.8676536565 0 -0.9935329199 3.7420527848 1.8583410435 0 -2.3631136421 0.1860491615 -0.6198062511 0 0.1041467443 -2.3579039706 1.0609285062 0 0.7038386581 -3.0498642478 -0.1460430858 0 -3.3197934516 -0.3147081476 0.2081853324 0 0.6385828434 -4.5698703693 0.0066909578 0 2.8389973822 3.1845604547 -0.4503993398 0 2.6173275301 1.0355651837 0.0682985491 0 -3.5012996763 -1.6910517321 -0.1565665154 0 -2.6414355929 -1.9282898768 -1.1807177787 0 4.0256907647 2.6609020004 -0.0311675305 0 1.1996954557 -5.3640420353 -1.1408036371 0 1.7335354888 -4.8822964571 -2.2633439312 0 0.7366395926 1.6225794932 1.6155559365 0 -2.2676436535 1.9817920408 1.925039133 0 -1.049455384 2.0314908136 3.1774802807 0 -1.6132324751 1.7662058898 -1.8104617051 0 -2.377381957 2.275986851 -0.3121699794 0 0.0405548536 4.0227632207 2.0829015208 0 -1.1929909531 4.0102595026 0.8169321274 0 -1.6497098275 4.3488555753 2.4877237008 0 -0.9320470131 -2.6552373688 1.2314199773 0 0.679863478 -2.5424336975 1.9711419736 0 1.7419121159 -2.7255998929 -0.2692814306 0 0.1572300873 -2.7364463926 -1.0398450709 0 -3.8258209235 0.2280552972 0.9912959399 0 -0.4047654098 -4.8792490123 0.1586524618 0 1.1621234446 -4.8744264184 0.9232162988 0 2.5478221386 4.1659480675 -0.7845129604 0 2.1399202712 0.0762284005 0.1845473951 0 -4.1790954249 -2.4034742237 0.2878407514 0 -2.4200406404 -2.7964111213 -1.7802247298 0 4.9751636891 3.1640770628 0.0670066599 0 1.1486624847 -6.4443910447 -1.0109045311 0 2.1101611405 -5.5491132278 -3.0327726863 0 1.8188974317 -3.818632245 -2.4624042885 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/CONF1029/ #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 CONF1029 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 2338.6517015381 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 -0.0587697600 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.071635 0.000000 2.248260 4.368905 0.000000 4.634360 4.333226 5.864619 0.000000 2.732914 3.155596 3.601819 2.290330 0.000000 3.739128 4.981417 4.954793 2.284650 2.374961 0.000000 4.401680 6.437548 5.664301 4.392665 4.285955 2.220040 0.000000 2.380776 3.902180 2.423193 3.605389 1.476544 2.876609 4.283560 0.000000 3.707120 4.777592 2.840274 4.384336 2.509483 4.018156 5.510657 1.537046 0.000000 3.434703 2.436851 4.127972 2.743070 1.485038 3.723013 5.704640 2.530851 3.014539 0.000000 1.329723 3.588955 1.213411 4.728064 2.511996 3.850779 4.743099 1.533921 2.545956 3.227338 0.000000 3.588201 3.984155 4.756501 1.223093 1.358185 1.433257 3.606912 2.498169 3.497426 2.417174 3.612877 0.000000 4.917861 5.713668 4.329899 4.114712 2.998225 4.000642 5.666454 2.545145 1.528106 3.508302 3.906657 3.494603 0.000000 3.066399 1.373121 3.737698 4.030444 2.481728 4.718812 6.407176 3.075720 3.619350 1.485476 3.039897 3.591670 4.545561 0.000000 1.458987 3.619166 2.701183 5.989532 4.160537 5.061132 5.325979 3.747250 4.918605 4.659068 2.384815 4.996284 6.249019 3.922237 0.000000 2.391094 3.724061 4.174724 6.151817 4.769648 5.339941 5.416264 4.748630 6.085884 5.213371 3.637759 5.326640 7.282085 4.483501 1.514998 0.000000 3.546084 2.234251 3.519828 5.305438 3.525807 5.818971 7.381680 3.643924 3.827613 2.615247 3.268585 4.779253 4.959013 1.360722 4.077399 4.878132 0.000000 3.762187 4.808883 5.142317 7.653136 6.250421 6.846177 6.725686 6.141973 7.386433 6.579013 4.876060 6.852387 8.670668 5.658750 2.507954 1.529054 5.815131 0.000000 5.077725 6.304808 6.135350 2.875195 3.600463 1.388750 2.258549 4.018570 4.902798 4.869157 5.108294 2.486880 4.508810 6.006807 6.362581 6.596938 7.114023 8.073534 0.000000 3.251180 5.151304 4.668822 3.482541 3.053707 1.378813 1.309866 3.168335 4.528521 4.448662 3.628942 2.536662 4.854651 5.099016 4.337859 4.516427 6.090338 5.944757 2.221793 0.000000 3.824456 2.235482 4.085216 6.219184 4.534624 6.646357 7.981740 4.675624 5.093461 3.718657 3.927297 5.703316 6.314061 2.243561 3.863448 4.419239 1.435378 5.045084 8.003580 6.702433 0.000000 3.539509 1.366313 4.533483 5.691361 4.315490 6.171001 7.428534 4.756063 5.515788 3.593952 4.061725 5.267981 6.641103 2.205111 3.570402 3.676866 2.234472 4.375661 7.530588 6.164338 1.358136 0.000000 5.361107 7.046417 6.466237 4.099138 4.531264 2.191326 1.386841 4.692376 5.693725 5.909233 5.515361 3.569979 5.470990 6.876643 6.462166 6.607628 7.928914 7.984861 1.363163 2.152928 8.695448 8.175128 0.000000 4.956775 5.555145 6.571069 8.275102 7.205629 7.582887 7.337563 7.309719 8.638182 7.491552 6.177708 7.620271 9.834942 6.615781 3.883905 2.567263 6.909510 1.504094 8.731699 6.665327 6.046399 5.153666 8.580051 0.000000 5.248121 5.551501 7.156801 7.841878 7.135685 7.280797 7.036286 7.470917 8.886878 7.433258 6.555546 7.335175 9.940050 6.721003 4.480876 2.983462 7.246203 2.539604 8.341642 6.421739 6.482750 5.388748 8.193682 1.333102 0.000000 2.748366 4.755571 2.898113 3.744879 2.081176 2.367815 3.427741 1.091104 2.126556 3.421723 2.088634 2.560188 2.746745 4.082761 4.068404 4.993600 4.710459 6.398789 3.335845 2.505110 5.663983 5.642625 3.821998 7.524946 7.638919 0.000000 3.933744 4.408121 2.951384 4.741735 2.827851 4.778585 6.397313 2.172066 1.092714 2.774257 2.809747 3.997718 2.174011 3.116095 5.020462 6.199730 3.054262 7.419602 5.759092 5.310911 4.398269 5.007413 6.625254 8.682345 8.981520 3.041469 0.000000 3.980182 5.523035 2.567638 5.347350 3.415068 4.626464 5.761218 2.126747 1.091761 4.024672 2.687687 4.366240 2.160851 4.421622 5.007732 6.319811 4.413139 7.515407 5.441612 4.909600 5.566393 6.099849 6.037275 8.854387 9.227571 2.407686 1.747873 0.000000 4.123970 2.602554 5.138184 2.269909 2.083207 3.838102 5.893640 3.420064 3.983542 1.087671 4.155380 2.433397 4.212851 2.115863 5.310608 5.597646 3.364148 6.965528 4.866606 4.686279 4.272329 3.886268 5.980286 7.694247 7.457113 4.156937 3.798513 5.026707 0.000000 4.209112 3.315285 4.387340 3.241503 2.119554 4.302353 6.356861 2.807337 2.693591 1.090851 3.688727 3.011883 2.962348 2.112506 5.432893 6.155177 2.805461 7.487555 5.296718 5.160477 4.126112 4.301168 6.420784 8.476565 8.482201 3.720242 2.259136 3.741768 1.757464 0.000000 5.115866 6.312844 4.659124 4.180482 3.319147 3.615055 5.029946 2.789105 2.176046 4.176724 4.183915 3.496679 1.094789 5.272820 6.462305 7.445146 5.798289 8.860115 3.866714 4.429643 7.085734 7.297898 4.712246 9.992397 10.052667 2.542406 3.085168 2.520197 4.794303 3.825443 0.000000 5.108597 5.379428 4.910032 3.363759 2.723216 3.819450 5.767348 2.845850 2.188249 2.992671 4.291536 3.028615 1.093733 4.249469 6.503507 7.373644 4.857901 8.810776 4.306372 4.891604 6.227434 6.430783 5.456618 9.870927 9.855466 3.172111 2.549012 3.083556 3.480744 2.384398 1.767617 0.000000 5.819166 6.504571 4.909748 5.077588 4.014512 5.076039 6.680327 3.491132 2.165770 4.304328 4.701862 4.554811 1.093115 5.243534 7.077597 8.198596 5.452917 9.536010 5.489685 5.919385 6.848440 7.337816 6.434607 10.752939 10.919394 3.726650 2.510268 2.491234 5.014560 3.558890 1.768392 1.764875 0.000000 2.075878 3.442105 2.639219 6.461629 4.501674 5.808517 6.311230 4.070181 5.000264 4.693598 2.630318 5.525293 6.428229 3.680747 1.091408 2.174685 3.496630 2.762727 7.152100 5.250994 3.075259 3.044482 7.377983 4.184423 4.927321 4.607797 4.875138 5.076057 5.409826 5.365504 6.801961 6.683468 7.151969 0.000000 2.080334 4.674976 2.692975 6.638406 4.765262 5.382838 5.290688 4.073265 5.166100 5.454374 2.674580 5.550570 6.504441 4.839147 1.092698 2.177277 4.905918 2.823344 6.582111 4.491843 4.768031 4.619786 6.502192 4.232718 4.951369 4.180550 5.399865 5.036525 6.174398 6.146335 6.597198 6.912132 7.292711 1.777124 0.000000 2.639761 4.331941 4.581071 5.953958 4.814561 4.874380 4.605958 4.825479 6.274308 5.505351 3.912343 5.120892 7.337572 5.044978 2.141713 1.094501 5.626832 2.166756 6.013850 3.876426 5.345490 4.547544 5.855489 2.831065 2.937294 4.844569 6.561335 6.503984 5.814512 6.479683 7.346277 7.427336 8.315774 3.067102 2.486161 0.000000 2.571927 2.892984 4.522479 5.643714 4.456276 5.233889 5.659255 4.744819 6.070718 4.664798 3.828505 4.983876 7.189902 3.881951 2.135266 1.093569 4.417249 2.165267 6.526687 4.637686 3.906132 2.916418 6.716680 2.828637 2.930249 5.136923 6.077197 6.478823 4.899211 5.663767 7.446615 7.126623 8.118514 2.520271 3.062161 1.762130 0.000000 4.121059 3.274329 3.497784 5.741238 3.879234 6.209685 7.813697 3.737878 3.484208 3.022181 3.499529 5.184701 4.595846 2.176448 4.704963 5.705796 1.078850 6.627250 7.432309 6.558823 2.259618 3.281804 8.283140 7.814935 8.222823 4.811491 2.524953 3.967365 3.887326 2.826840 5.526325 4.611645 4.894461 4.092061 5.379303 6.427502 5.364560 0.000000 4.038387 4.662452 5.114190 8.026017 6.481960 7.417871 7.534144 6.347522 7.446483 6.599660 5.002644 7.246812 8.806954 5.486198 2.725853 2.160669 5.416168 1.098810 8.713092 6.642758 4.455613 3.937609 8.747505 2.120827 3.230852 6.760114 7.325594 7.568836 7.035615 7.437089 9.118490 8.948631 9.598561 2.524893 3.149959 3.070758 2.518698 6.203344 0.000000 4.085355 5.662478 5.168078 8.250172 6.735487 7.176765 6.792169 6.411747 7.615619 7.216449 5.069995 7.345966 8.931127 6.357407 2.733343 2.163878 6.433497 1.098575 8.345418 6.146259 5.748680 5.251030 8.117391 2.121630 3.237397 6.547630 7.731409 7.593713 7.698935 8.073580 9.042277 9.192144 9.768471 3.066813 2.601713 2.525007 3.071543 7.135793 1.743480 0.000000 5.852793 6.726584 6.781525 2.776472 3.946451 2.156897 3.319489 4.499948 5.135326 5.026801 5.768397 2.762620 4.439095 6.323291 7.206792 7.475016 7.449204 8.976955 1.076818 3.245214 8.443378 8.014057 2.239819 9.631464 9.204387 3.938202 5.941458 5.761398 4.911793 5.296480 3.811687 4.072167 5.325435 7.918462 7.489011 6.957614 7.309116 7.699599 9.561534 9.304024 0.000000 2.328836 4.493789 4.006828 3.882355 2.958258 2.151329 2.138603 2.961593 4.456469 4.234190 2.973923 2.855808 5.104741 4.575627 3.292023 3.456020 5.473743 4.885886 3.248630 1.077849 5.921402 5.361288 3.206743 5.677774 5.544753 2.531439 5.107554 4.790910 4.574084 5.048929 4.856565 5.194690 6.158024 4.241914 3.490140 2.866115 3.652579 6.021957 5.570714 5.100069 4.222709 0.000000 4.578267 3.276123 4.530035 7.288421 5.534678 7.638229 8.875556 5.517117 5.812478 4.744348 4.622580 6.741048 7.098013 3.290478 4.352689 4.944605 2.260020 5.289834 9.001375 7.620141 1.079097 2.178729 9.647186 6.303759 6.900167 6.491255 5.056147 6.149275 5.326609 5.050103 7.894569 7.094557 7.538649 3.390730 5.144151 5.955878 4.547234 2.746743 4.515719 5.919284 9.463544 6.788929 0.000000 4.069971 2.079475 5.304328 6.293505 5.113361 6.728314 7.800336 5.606817 6.495191 4.491272 4.823246 5.922406 7.617453 3.200763 3.825698 3.534602 3.304872 3.961490 8.074524 6.593645 2.242143 1.077988 8.624901 4.483757 4.672956 6.404954 6.048424 7.054501 4.633501 5.280741 8.214585 7.387939 8.358447 3.362151 4.873055 4.428297 2.682179 4.336467 3.486946 4.945568 8.610781 5.736343 2.743277 0.000000 6.384436 8.118471 7.411945 5.007100 5.581336 3.247362 2.158093 5.692096 6.598881 6.949582 6.517221 4.587951 6.258456 7.949256 7.430139 7.543386 8.996010 8.866990 2.198030 3.176469 9.771013 9.246708 1.079038 9.404349 8.982361 4.768575 7.570227 6.874142 6.991845 7.415687 5.399216 6.270929 7.152099 8.373495 7.391860 6.727206 7.697648 9.323726 9.677145 8.938116 2.760583 4.193713 10.716662 9.676194 0.000000 5.893807 6.456580 7.325590 9.353959 8.229531 8.647716 8.328714 8.268125 9.548443 8.472838 7.055809 8.690315 10.797463 7.513206 4.699243 3.531100 7.682857 2.193059 9.792247 7.698792 6.704198 5.898207 9.599143 1.089326 2.085862 8.493767 9.554657 9.706434 8.699498 9.432190 10.970910 10.868489 11.686123 4.869811 4.933320 3.838145 3.838311 8.560130 2.496131 2.491143 10.704588 6.702997 6.811810 5.160935 10.398397 0.000000 6.316830 6.435641 8.242181 8.632688 8.098744 8.144724 7.826516 8.505145 9.932658 8.360449 7.629921 8.214523 10.949049 7.663203 5.564737 4.069053 8.208971 3.516077 9.136570 7.296016 7.392273 6.254450 8.948924 2.107782 1.085593 8.656021 10.022954 10.296406 8.298891 9.421885 11.048720 10.821860 11.940783 5.984387 6.010411 3.967962 3.961918 9.208946 4.118102 4.123570 9.981414 6.480471 7.776649 5.446923 9.681764 2.411214 0.000000 4.668150 4.923408 6.745796 6.828365 6.286521 6.321633 6.176168 6.743716 8.198929 6.633199 5.996722 6.372833 9.151096 6.076336 4.181862 2.683261 6.768728 2.837945 7.357546 5.532195 6.176405 5.011056 7.263967 2.125637 1.085492 6.885334 8.342326 8.617406 6.587485 7.705625 9.236330 9.006501 10.160849 4.750318 4.752096 2.451619 2.440479 7.756711 3.597155 3.606727 8.191470 4.720100 6.748514 4.413491 8.069583 3.074195 1.845188 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695444 0.1774518 0.1364153 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= 1.09D-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= 710 710 710 710 710 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29017551938 -1165.29017552 1 1.160422479456e+03 -7.393030320757e+03 2.728722134545e+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 4.9856 248.68 0.0550 0.000 92 93 0.69500 -1165.10695641 2 Singlet-A 5.1929 238.76 0.0414 0.000 91 93 0.68465 3 Singlet-A 5.2266 237.22 0.0737 0.000 92 94 0.67651 92 95 0.17425 4 Singlet-A 5.5374 223.90 0.0118 0.000 85 94 0.18584 85 95 0.11594 88 93 0.13083 89 93 0.36111 89 94 0.46316 89 95 0.17856 91 94 0.16054 5 Singlet-A 5.5896 221.81 0.0012 0.000 88 93 -0.29673 89 93 -0.23734 91 94 0.54908 6 Singlet-A 5.6121 220.92 0.0059 0.000 88 93 0.42255 88 94 -0.10844 89 93 0.13253 89 94 -0.28486 91 94 0.37843 7 Singlet-A 5.7967 213.89 0.2024 0.000 88 93 -0.25378 89 93 0.32812 89 94 -0.14530 92 95 0.45360 92 97 -0.17994 8 Singlet-A 5.8346 212.50 0.0002 0.000 90 93 0.69545 9 Singlet-A 5.8639 211.44 0.0543 0.000 88 93 -0.22078 89 93 0.33605 89 94 -0.12861 92 95 -0.16205 92 96 0.16923 92 97 0.44230 92 100 -0.14561 10 Singlet-A 5.9623 207.95 0.0895 0.000 88 93 0.14912 89 93 -0.22390 92 94 -0.16583 92 95 0.44601 92 96 0.14955 92 97 0.38624 PT65761.100S Wed Jan 12 01:45:45 2022 GINC-CIBELES2-310 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF1029 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2901755 RMSD=5.021e-09 PG=C01 [X(C18H23N3O4)] 0 0.1252370744 -0.9252322136 0.7858839348 0 -1.9410581133 -0.794782617 -1.483113812 0 -0.8877107381 -0.4945049315 2.7462627471 0 0.3868131115 2.8350057905 -1.9103140715 0 -0.3771803791 1.5956628857 -0.1422767598 0 1.9226203433 2.1444636675 -0.3662702218 0 3.8788150469 1.3174821507 0.2802447649 0 -0.2783532091 1.3612950416 1.3121944882 0 -1.2287331409 2.2557365207 2.1241449277 0 -1.7270582734 1.5214516176 -0.7568174787 0 -0.415083051 -0.1180448354 1.6939952464 0 0.5824163497 2.2262735524 -0.8676536565 0 -0.9935329199 3.7420527848 1.8583410435 0 -2.3631136421 0.1860491615 -0.6198062511 0 0.1041467443 -2.3579039706 1.0609285062 0 0.7038386581 -3.0498642478 -0.1460430858 0 -3.3197934516 -0.3147081476 0.2081853324 0 0.6385828434 -4.5698703693 0.0066909578 0 2.8389973822 3.1845604547 -0.4503993398 0 2.6173275301 1.0355651837 0.0682985491 0 -3.5012996763 -1.6910517321 -0.1565665154 0 -2.6414355929 -1.9282898768 -1.1807177787 0 4.0256907647 2.6609020004 -0.0311675305 0 1.1996954557 -5.3640420353 -1.1408036371 0 1.7335354888 -4.8822964571 -2.2633439312 0 0.7366395926 1.6225794932 1.6155559365 0 -2.2676436535 1.9817920408 1.925039133 0 -1.049455384 2.0314908136 3.1774802807 0 -1.6132324751 1.7662058898 -1.8104617051 0 -2.377381957 2.275986851 -0.3121699794 0 0.0405548536 4.0227632207 2.0829015208 0 -1.1929909531 4.0102595026 0.8169321274 0 -1.6497098275 4.3488555753 2.4877237008 0 -0.9320470131 -2.6552373688 1.2314199773 0 0.679863478 -2.5424336975 1.9711419736 0 1.7419121159 -2.7255998929 -0.2692814306 0 0.1572300873 -2.7364463926 -1.0398450709 0 -3.8258209235 0.2280552972 0.9912959399 0 -0.4047654098 -4.8792490123 0.1586524618 0 1.1621234446 -4.8744264184 0.9232162988 0 2.5478221386 4.1659480675 -0.7845129604 0 2.1399202712 0.0762284005 0.1845473951 0 -4.1790954249 -2.4034742237 0.2878407514 0 -2.4200406404 -2.7964111213 -1.7802247298 0 4.9751636891 3.1640770628 0.0670066599 0 1.1486624847 -6.4443910447 -1.0109045311 0 2.1101611405 -5.5491132278 -3.0327726863 0 1.8188974317 -3.818632245 -2.4624042885 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/CONF1029/ #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 CONF1029 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 2338.6517015381 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 -0.0587697600 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.071635 0.000000 2.248260 4.368905 0.000000 4.634360 4.333226 5.864619 0.000000 2.732914 3.155596 3.601819 2.290330 0.000000 3.739128 4.981417 4.954793 2.284650 2.374961 0.000000 4.401680 6.437548 5.664301 4.392665 4.285955 2.220040 0.000000 2.380776 3.902180 2.423193 3.605389 1.476544 2.876609 4.283560 0.000000 3.707120 4.777592 2.840274 4.384336 2.509483 4.018156 5.510657 1.537046 0.000000 3.434703 2.436851 4.127972 2.743070 1.485038 3.723013 5.704640 2.530851 3.014539 0.000000 1.329723 3.588955 1.213411 4.728064 2.511996 3.850779 4.743099 1.533921 2.545956 3.227338 0.000000 3.588201 3.984155 4.756501 1.223093 1.358185 1.433257 3.606912 2.498169 3.497426 2.417174 3.612877 0.000000 4.917861 5.713668 4.329899 4.114712 2.998225 4.000642 5.666454 2.545145 1.528106 3.508302 3.906657 3.494603 0.000000 3.066399 1.373121 3.737698 4.030444 2.481728 4.718812 6.407176 3.075720 3.619350 1.485476 3.039897 3.591670 4.545561 0.000000 1.458987 3.619166 2.701183 5.989532 4.160537 5.061132 5.325979 3.747250 4.918605 4.659068 2.384815 4.996284 6.249019 3.922237 0.000000 2.391094 3.724061 4.174724 6.151817 4.769648 5.339941 5.416264 4.748630 6.085884 5.213371 3.637759 5.326640 7.282085 4.483501 1.514998 0.000000 3.546084 2.234251 3.519828 5.305438 3.525807 5.818971 7.381680 3.643924 3.827613 2.615247 3.268585 4.779253 4.959013 1.360722 4.077399 4.878132 0.000000 3.762187 4.808883 5.142317 7.653136 6.250421 6.846177 6.725686 6.141973 7.386433 6.579013 4.876060 6.852387 8.670668 5.658750 2.507954 1.529054 5.815131 0.000000 5.077725 6.304808 6.135350 2.875195 3.600463 1.388750 2.258549 4.018570 4.902798 4.869157 5.108294 2.486880 4.508810 6.006807 6.362581 6.596938 7.114023 8.073534 0.000000 3.251180 5.151304 4.668822 3.482541 3.053707 1.378813 1.309866 3.168335 4.528521 4.448662 3.628942 2.536662 4.854651 5.099016 4.337859 4.516427 6.090338 5.944757 2.221793 0.000000 3.824456 2.235482 4.085216 6.219184 4.534624 6.646357 7.981740 4.675624 5.093461 3.718657 3.927297 5.703316 6.314061 2.243561 3.863448 4.419239 1.435378 5.045084 8.003580 6.702433 0.000000 3.539509 1.366313 4.533483 5.691361 4.315490 6.171001 7.428534 4.756063 5.515788 3.593952 4.061725 5.267981 6.641103 2.205111 3.570402 3.676866 2.234472 4.375661 7.530588 6.164338 1.358136 0.000000 5.361107 7.046417 6.466237 4.099138 4.531264 2.191326 1.386841 4.692376 5.693725 5.909233 5.515361 3.569979 5.470990 6.876643 6.462166 6.607628 7.928914 7.984861 1.363163 2.152928 8.695448 8.175128 0.000000 4.956775 5.555145 6.571069 8.275102 7.205629 7.582887 7.337563 7.309719 8.638182 7.491552 6.177708 7.620271 9.834942 6.615781 3.883905 2.567263 6.909510 1.504094 8.731699 6.665327 6.046399 5.153666 8.580051 0.000000 5.248121 5.551501 7.156801 7.841878 7.135685 7.280797 7.036286 7.470917 8.886878 7.433258 6.555546 7.335175 9.940050 6.721003 4.480876 2.983462 7.246203 2.539604 8.341642 6.421739 6.482750 5.388748 8.193682 1.333102 0.000000 2.748366 4.755571 2.898113 3.744879 2.081176 2.367815 3.427741 1.091104 2.126556 3.421723 2.088634 2.560188 2.746745 4.082761 4.068404 4.993600 4.710459 6.398789 3.335845 2.505110 5.663983 5.642625 3.821998 7.524946 7.638919 0.000000 3.933744 4.408121 2.951384 4.741735 2.827851 4.778585 6.397313 2.172066 1.092714 2.774257 2.809747 3.997718 2.174011 3.116095 5.020462 6.199730 3.054262 7.419602 5.759092 5.310911 4.398269 5.007413 6.625254 8.682345 8.981520 3.041469 0.000000 3.980182 5.523035 2.567638 5.347350 3.415068 4.626464 5.761218 2.126747 1.091761 4.024672 2.687687 4.366240 2.160851 4.421622 5.007732 6.319811 4.413139 7.515407 5.441612 4.909600 5.566393 6.099849 6.037275 8.854387 9.227571 2.407686 1.747873 0.000000 4.123970 2.602554 5.138184 2.269909 2.083207 3.838102 5.893640 3.420064 3.983542 1.087671 4.155380 2.433397 4.212851 2.115863 5.310608 5.597646 3.364148 6.965528 4.866606 4.686279 4.272329 3.886268 5.980286 7.694247 7.457113 4.156937 3.798513 5.026707 0.000000 4.209112 3.315285 4.387340 3.241503 2.119554 4.302353 6.356861 2.807337 2.693591 1.090851 3.688727 3.011883 2.962348 2.112506 5.432893 6.155177 2.805461 7.487555 5.296718 5.160477 4.126112 4.301168 6.420784 8.476565 8.482201 3.720242 2.259136 3.741768 1.757464 0.000000 5.115866 6.312844 4.659124 4.180482 3.319147 3.615055 5.029946 2.789105 2.176046 4.176724 4.183915 3.496679 1.094789 5.272820 6.462305 7.445146 5.798289 8.860115 3.866714 4.429643 7.085734 7.297898 4.712246 9.992397 10.052667 2.542406 3.085168 2.520197 4.794303 3.825443 0.000000 5.108597 5.379428 4.910032 3.363759 2.723216 3.819450 5.767348 2.845850 2.188249 2.992671 4.291536 3.028615 1.093733 4.249469 6.503507 7.373644 4.857901 8.810776 4.306372 4.891604 6.227434 6.430783 5.456618 9.870927 9.855466 3.172111 2.549012 3.083556 3.480744 2.384398 1.767617 0.000000 5.819166 6.504571 4.909748 5.077588 4.014512 5.076039 6.680327 3.491132 2.165770 4.304328 4.701862 4.554811 1.093115 5.243534 7.077597 8.198596 5.452917 9.536010 5.489685 5.919385 6.848440 7.337816 6.434607 10.752939 10.919394 3.726650 2.510268 2.491234 5.014560 3.558890 1.768392 1.764875 0.000000 2.075878 3.442105 2.639219 6.461629 4.501674 5.808517 6.311230 4.070181 5.000264 4.693598 2.630318 5.525293 6.428229 3.680747 1.091408 2.174685 3.496630 2.762727 7.152100 5.250994 3.075259 3.044482 7.377983 4.184423 4.927321 4.607797 4.875138 5.076057 5.409826 5.365504 6.801961 6.683468 7.151969 0.000000 2.080334 4.674976 2.692975 6.638406 4.765262 5.382838 5.290688 4.073265 5.166100 5.454374 2.674580 5.550570 6.504441 4.839147 1.092698 2.177277 4.905918 2.823344 6.582111 4.491843 4.768031 4.619786 6.502192 4.232718 4.951369 4.180550 5.399865 5.036525 6.174398 6.146335 6.597198 6.912132 7.292711 1.777124 0.000000 2.639761 4.331941 4.581071 5.953958 4.814561 4.874380 4.605958 4.825479 6.274308 5.505351 3.912343 5.120892 7.337572 5.044978 2.141713 1.094501 5.626832 2.166756 6.013850 3.876426 5.345490 4.547544 5.855489 2.831065 2.937294 4.844569 6.561335 6.503984 5.814512 6.479683 7.346277 7.427336 8.315774 3.067102 2.486161 0.000000 2.571927 2.892984 4.522479 5.643714 4.456276 5.233889 5.659255 4.744819 6.070718 4.664798 3.828505 4.983876 7.189902 3.881951 2.135266 1.093569 4.417249 2.165267 6.526687 4.637686 3.906132 2.916418 6.716680 2.828637 2.930249 5.136923 6.077197 6.478823 4.899211 5.663767 7.446615 7.126623 8.118514 2.520271 3.062161 1.762130 0.000000 4.121059 3.274329 3.497784 5.741238 3.879234 6.209685 7.813697 3.737878 3.484208 3.022181 3.499529 5.184701 4.595846 2.176448 4.704963 5.705796 1.078850 6.627250 7.432309 6.558823 2.259618 3.281804 8.283140 7.814935 8.222823 4.811491 2.524953 3.967365 3.887326 2.826840 5.526325 4.611645 4.894461 4.092061 5.379303 6.427502 5.364560 0.000000 4.038387 4.662452 5.114190 8.026017 6.481960 7.417871 7.534144 6.347522 7.446483 6.599660 5.002644 7.246812 8.806954 5.486198 2.725853 2.160669 5.416168 1.098810 8.713092 6.642758 4.455613 3.937609 8.747505 2.120827 3.230852 6.760114 7.325594 7.568836 7.035615 7.437089 9.118490 8.948631 9.598561 2.524893 3.149959 3.070758 2.518698 6.203344 0.000000 4.085355 5.662478 5.168078 8.250172 6.735487 7.176765 6.792169 6.411747 7.615619 7.216449 5.069995 7.345966 8.931127 6.357407 2.733343 2.163878 6.433497 1.098575 8.345418 6.146259 5.748680 5.251030 8.117391 2.121630 3.237397 6.547630 7.731409 7.593713 7.698935 8.073580 9.042277 9.192144 9.768471 3.066813 2.601713 2.525007 3.071543 7.135793 1.743480 0.000000 5.852793 6.726584 6.781525 2.776472 3.946451 2.156897 3.319489 4.499948 5.135326 5.026801 5.768397 2.762620 4.439095 6.323291 7.206792 7.475016 7.449204 8.976955 1.076818 3.245214 8.443378 8.014057 2.239819 9.631464 9.204387 3.938202 5.941458 5.761398 4.911793 5.296480 3.811687 4.072167 5.325435 7.918462 7.489011 6.957614 7.309116 7.699599 9.561534 9.304024 0.000000 2.328836 4.493789 4.006828 3.882355 2.958258 2.151329 2.138603 2.961593 4.456469 4.234190 2.973923 2.855808 5.104741 4.575627 3.292023 3.456020 5.473743 4.885886 3.248630 1.077849 5.921402 5.361288 3.206743 5.677774 5.544753 2.531439 5.107554 4.790910 4.574084 5.048929 4.856565 5.194690 6.158024 4.241914 3.490140 2.866115 3.652579 6.021957 5.570714 5.100069 4.222709 0.000000 4.578267 3.276123 4.530035 7.288421 5.534678 7.638229 8.875556 5.517117 5.812478 4.744348 4.622580 6.741048 7.098013 3.290478 4.352689 4.944605 2.260020 5.289834 9.001375 7.620141 1.079097 2.178729 9.647186 6.303759 6.900167 6.491255 5.056147 6.149275 5.326609 5.050103 7.894569 7.094557 7.538649 3.390730 5.144151 5.955878 4.547234 2.746743 4.515719 5.919284 9.463544 6.788929 0.000000 4.069971 2.079475 5.304328 6.293505 5.113361 6.728314 7.800336 5.606817 6.495191 4.491272 4.823246 5.922406 7.617453 3.200763 3.825698 3.534602 3.304872 3.961490 8.074524 6.593645 2.242143 1.077988 8.624901 4.483757 4.672956 6.404954 6.048424 7.054501 4.633501 5.280741 8.214585 7.387939 8.358447 3.362151 4.873055 4.428297 2.682179 4.336467 3.486946 4.945568 8.610781 5.736343 2.743277 0.000000 6.384436 8.118471 7.411945 5.007100 5.581336 3.247362 2.158093 5.692096 6.598881 6.949582 6.517221 4.587951 6.258456 7.949256 7.430139 7.543386 8.996010 8.866990 2.198030 3.176469 9.771013 9.246708 1.079038 9.404349 8.982361 4.768575 7.570227 6.874142 6.991845 7.415687 5.399216 6.270929 7.152099 8.373495 7.391860 6.727206 7.697648 9.323726 9.677145 8.938116 2.760583 4.193713 10.716662 9.676194 0.000000 5.893807 6.456580 7.325590 9.353959 8.229531 8.647716 8.328714 8.268125 9.548443 8.472838 7.055809 8.690315 10.797463 7.513206 4.699243 3.531100 7.682857 2.193059 9.792247 7.698792 6.704198 5.898207 9.599143 1.089326 2.085862 8.493767 9.554657 9.706434 8.699498 9.432190 10.970910 10.868489 11.686123 4.869811 4.933320 3.838145 3.838311 8.560130 2.496131 2.491143 10.704588 6.702997 6.811810 5.160935 10.398397 0.000000 6.316830 6.435641 8.242181 8.632688 8.098744 8.144724 7.826516 8.505145 9.932658 8.360449 7.629921 8.214523 10.949049 7.663203 5.564737 4.069053 8.208971 3.516077 9.136570 7.296016 7.392273 6.254450 8.948924 2.107782 1.085593 8.656021 10.022954 10.296406 8.298891 9.421885 11.048720 10.821860 11.940783 5.984387 6.010411 3.967962 3.961918 9.208946 4.118102 4.123570 9.981414 6.480471 7.776649 5.446923 9.681764 2.411214 0.000000 4.668150 4.923408 6.745796 6.828365 6.286521 6.321633 6.176168 6.743716 8.198929 6.633199 5.996722 6.372833 9.151096 6.076336 4.181862 2.683261 6.768728 2.837945 7.357546 5.532195 6.176405 5.011056 7.263967 2.125637 1.085492 6.885334 8.342326 8.617406 6.587485 7.705625 9.236330 9.006501 10.160849 4.750318 4.752096 2.451619 2.440479 7.756711 3.597155 3.606727 8.191470 4.720100 6.748514 4.413491 8.069583 3.074195 1.845188 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2695444 0.1774518 0.1364153 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= 1.66D-06 NBF= 1182 NBsUse= 1181 1.00D-06 EigRej= 6.07D-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= 1313 1313 1313 1313 1313 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29653256465 -1165.36914946464 -0.072616899992 -1165.36917446732 -0.000025002676 -1165.36946491217 -0.000290444854 -1165.36950885018 -0.000043938013 -1165.36951443303 -0.000005582849 -1165.36951481920 -0.000000386164 -1165.36951485478 -0.000000035587 -1165.36951485790 -0.000000003121 -1165.36951485799 -0.000000000087 -1165.36951485795 0.000000000045 -1165.36951486 11 1.160074007863e+03 -7.393114724296e+03 2.729075670339e+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. PT57402.900S Wed Jan 12 02:20:56 2022 GINC-CIBELES2-310 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF1029 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3695149 RMSD=3.599e-09 Dipole=-1.8610306,-0.5616137,0.7707624 Quadrupole=-5.0162061,15.7174099,-10.7012038,0.4714677,0.1127807,7.8922592 PG=C01 [X(C18H23N3O4)] 0 0.1252370744 -0.9252322136 0.7858839348 0 -1.9410581133 -0.794782617 -1.483113812 0 -0.8877107381 -0.4945049315 2.7462627471 0 0.3868131115 2.8350057905 -1.9103140715 0 -0.3771803791 1.5956628857 -0.1422767598 0 1.9226203433 2.1444636675 -0.3662702218 0 3.8788150469 1.3174821507 0.2802447649 0 -0.2783532091 1.3612950416 1.3121944882 0 -1.2287331409 2.2557365207 2.1241449277 0 -1.7270582734 1.5214516176 -0.7568174787 0 -0.415083051 -0.1180448354 1.6939952464 0 0.5824163497 2.2262735524 -0.8676536565 0 -0.9935329199 3.7420527848 1.8583410435 0 -2.3631136421 0.1860491615 -0.6198062511 0 0.1041467443 -2.3579039706 1.0609285062 0 0.7038386581 -3.0498642478 -0.1460430858 0 -3.3197934516 -0.3147081476 0.2081853324 0 0.6385828434 -4.5698703693 0.0066909578 0 2.8389973822 3.1845604547 -0.4503993398 0 2.6173275301 1.0355651837 0.0682985491 0 -3.5012996763 -1.6910517321 -0.1565665154 0 -2.6414355929 -1.9282898768 -1.1807177787 0 4.0256907647 2.6609020004 -0.0311675305 0 1.1996954557 -5.3640420353 -1.1408036371 0 1.7335354888 -4.8822964571 -2.2633439312 0 0.7366395926 1.6225794932 1.6155559365 0 -2.2676436535 1.9817920408 1.925039133 0 -1.049455384 2.0314908136 3.1774802807 0 -1.6132324751 1.7662058898 -1.8104617051 0 -2.377381957 2.275986851 -0.3121699794 0 0.0405548536 4.0227632207 2.0829015208 0 -1.1929909531 4.0102595026 0.8169321274 0 -1.6497098275 4.3488555753 2.4877237008 0 -0.9320470131 -2.6552373688 1.2314199773 0 0.679863478 -2.5424336975 1.9711419736 0 1.7419121159 -2.7255998929 -0.2692814306 0 0.1572300873 -2.7364463926 -1.0398450709 0 -3.8258209235 0.2280552972 0.9912959399 0 -0.4047654098 -4.8792490123 0.1586524618 0 1.1621234446 -4.8744264184 0.9232162988 0 2.5478221386 4.1659480675 -0.7845129604 0 2.1399202712 0.0762284005 0.1845473951 0 -4.1790954249 -2.4034742237 0.2878407514 0 -2.4200406404 -2.7964111213 -1.7802247298 0 4.9751636891 3.1640770628 0.0670066599 0 1.1486624847 -6.4443910447 -1.0109045311 0 2.1101611405 -5.5491132278 -3.0327726863 0 1.8188974317 -3.818632245 -2.4624042885