Gaussian 16 GINC-DEPAZ07 PAULAPLA Optimization pefurazoate CONF264 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-3048774/Gau-18756.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3048774/" chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF264/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 CONF264 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 1.3158 1.4309 1.3498 1.3483 1.205 1.2125 1.4604 1.4654 1.3452 1.417 1.3753 1.3648 1.2981 1.3708 1.5258 1.5255 1.0961 1.5204 1.0908 1.0908 1.483 1.0898 1.0873 1.0904 1.092 1.0907 1.3544 1.5154 1.0899 1.0925 1.5306 1.0919 1.0937 1.4279 1.0786 1.4961 1.0938 1.094 1.3578 1.0766 1.0792 1.3526 1.078 1.0783 1.0784 1.3275 1.088 1.0828 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 120.0662 107.5148 116.7873 116.0937 124.7082 124.0005 128.3574 106.8671 105.8449 112.8473 112.1993 106.0864 112.9757 107.3172 104.6957 112.32 110.5564 107.8041 110.3123 109.1372 106.4988 112.1275 108.3148 110.4547 109.1915 110.5154 106.0184 124.9818 111.1408 123.7402 124.001 119.1847 116.8082 110.3428 111.6645 112.3543 107.2827 107.0432 107.9081 117.1827 110.0191 132.7481 111.7882 104.3989 110.5378 110.8709 111.2877 107.6723 111.3978 110.1494 109.2789 109.3674 109.3966 107.1521 106.2089 126.3059 127.4831 112.4562 110.3998 107.971 110.2475 109.0613 106.4913 105.2948 122.4879 132.2003 111.4777 122.469 126.0147 105.8756 127.5783 126.5458 110.3731 116.6964 132.9247 110.4926 121.8858 127.6215 125.3942 115.7119 118.8908 121.524 121.8944 116.5794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2.3418 178.2065 -85.9195 154.1638 38.6408 -176.8582 0.8944 -0.9398 179.8231 120.1591 -110.8336 2.9223 -76.6057 52.4017 166.1576 70.7197 -49.837 -165.5389 -90.9126 148.5307 32.8287 -3.7402 175.3567 158.0063 -22.8968 -41.9852 138.8724 126.5742 -52.5682 172.1286 -9.2023 1.4825 -179.8485 -171.1702 6.6945 -1.0646 176.8001 0.1739 -177.5989 0.8113 -179.113 -57.7847 65.9071 -178.0531 173.6096 -62.6986 53.3412 58.7232 -177.585 -61.5451 35.9496 -148.1248 164.8898 -19.1845 -78.6589 97.2667 -177.6482 -58.4253 62.981 58.5239 177.7468 -60.8469 -58.1549 61.068 -177.5256 69.363 -107.7611 -170.5896 12.2863 -54.3443 128.5316 -0.5116 179.976 176.7657 -2.7467 -168.637 69.8175 -47.6433 -52.5958 -174.1413 68.3979 67.2219 -54.3236 -171.7844 66.6309 -56.9585 -173.0003 -171.37 65.0405 -51.0012 -54.2939 -177.8834 66.0749 -0.0623 -179.8888 179.4426 -0.3839 -121.0093 58.3405 2.665 -177.9852 119.253 -61.3971 -1.4363 178.4826 -179.9208 -0.0019 0.6167 179.6859 -179.5544 -0.4852 -179.8266 -0.3843 0.8425 -179.7152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2361.2224812045 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.55D-06 NBF= 688 NBsUse= 688 1.00D-06 EigRej= -1.00D+00 NBFU= 688 Berny optimization. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00215 0.00372 0.00406 0.00441 0.00526 0.00610 0.00837 0.01171 0.01315 0.01544 0.01746 0.01900 0.01968 0.02061 0.02151 0.02272 0.02318 0.02408 0.02483 0.02495 0.02575 0.02617 0.02680 0.03046 0.03071 0.03203 0.03626 0.03653 0.03741 0.04035 0.04116 0.04568 0.04811 0.04916 0.04938 0.05159 0.05313 0.05495 0.05513 0.05574 0.05595 0.05670 0.06113 0.06649 0.07555 0.08207 0.08364 0.09450 0.10059 0.11657 0.12084 0.12233 0.12901 0.13484 0.13907 0.15240 0.15899 0.15957 0.15998 0.15999 0.16000 0.16000 0.16003 0.16005 0.16008 0.16025 0.16069 0.19871 0.21276 0.21601 0.21891 0.21972 0.22010 0.22200 0.22355 0.23361 0.23491 0.23568 0.24045 0.24430 0.24920 0.25051 0.25359 0.25609 0.26368 0.28441 0.29446 0.29763 0.30464 0.30705 0.30788 0.32922 0.33532 0.34226 0.34318 0.34361 0.34381 0.34559 0.34576 0.34619 0.34666 0.34732 0.34756 0.34781 0.34817 0.34833 0.34987 0.35019 0.35065 0.35465 0.35663 0.35985 0.36150 0.36191 0.36199 0.36250 0.36254 0.36459 0.38175 0.40283 0.41643 0.43964 0.45550 0.47081 0.47184 0.48260 0.50725 0.52807 0.54355 0.54924 0.56360 0.60285 0.61800 0.63684 0.65450 0.98444 1.01570 -1.63297587e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.51310 2.75115 2.59063 2.58328 2.29271 2.31216 2.78829 2.80455 2.55519 2.70668 2.62129 2.60155 2.47567 2.61963 2.89719 2.89760 2.06753 2.88857 2.06454 2.06389 2.81029 2.06018 2.05283 2.06607 2.06920 2.06659 2.57050 2.87375 2.05862 2.06303 2.91123 2.06560 2.06905 2.71322 2.03961 2.84082 2.07043 2.07198 2.57769 2.03526 2.03852 2.56653 2.03927 2.03735 2.03906 2.51769 2.06017 2.05177 2.05461 2.07223 1.87026 2.03998 2.03725 2.18426 2.16775 2.23481 1.86494 1.84667 1.96160 1.96810 1.84458 1.96703 1.89143 1.81930 1.96241 1.90702 1.87486 1.93074 1.92087 1.86456 1.95981 1.88918 1.91050 1.90914 1.91189 1.88160 2.17778 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2.62128 2.60156 2.47567 2.61962 2.89719 2.89760 2.06753 2.88857 2.06454 2.06389 2.81029 2.06018 2.05283 2.06607 2.06920 2.06659 2.57051 2.87376 2.05862 2.06304 2.91122 2.06560 2.06905 2.71321 2.03961 2.84082 2.07042 2.07198 2.57769 2.03526 2.03852 2.56653 2.03927 2.03735 2.03906 2.51769 2.06017 2.05177 2.05461 2.07223 1.87026 2.03997 2.03725 2.18427 2.16775 2.23481 1.86494 1.84666 1.96161 1.96809 1.84457 1.96703 1.89145 1.81927 1.96241 1.90702 1.87486 1.93074 1.92087 1.86456 1.95980 1.88918 1.91051 1.90913 1.91190 1.88160 2.17779 1.94463 2.15852 2.16640 2.07982 2.03664 1.92588 1.94335 1.94858 1.88049 1.87709 1.88573 2.03537 1.91634 2.33076 1.93493 1.81217 1.90378 1.94996 1.95276 1.90468 1.95046 1.90614 1.89704 1.91186 1.91882 1.87802 1.85996 2.19784 2.22536 1.97024 1.91877 1.88238 1.92225 1.90074 1.86602 1.84134 2.12101 2.32073 1.94383 2.12873 2.21038 1.85398 2.22496 2.20424 1.92416 2.02549 2.33350 1.92756 2.12248 2.23314 2.18906 2.01521 2.07881 2.12318 2.12105 2.03895 0.01523 3.08688 -1.45522 2.73152 0.70261 -3.09532 0.01120 -0.01285 3.13593 2.10289 -1.93364 0.04306 -1.24930 0.99735 2.97406 1.17002 -0.93920 -2.98575 -1.74119 2.43277 0.38622 -0.15098 2.96307 2.76055 -0.40858 -0.70754 2.46016 2.21920 -0.89629 2.99329 -0.16243 0.02805 -3.12767 -2.97770 0.14148 -0.02141 3.09777 0.00540 -3.11251 0.01321 -3.12623 -1.02154 1.12922 -3.13741 3.01444 -1.11798 0.89857 1.01037 -3.12205 -1.10550 0.62164 -2.58898 2.86548 -0.34515 -1.37046 1.70210 -3.12504 -1.03768 1.07166 1.02072 3.10808 -1.06577 -1.03570 1.05165 -3.12219 1.26158 -1.83448 -2.92391 0.26322 -0.86503 2.32209 -0.00544 -3.13949 3.09289 -0.04116 -3.02866 1.13637 -0.90791 -1.01644 -3.13460 1.10431 1.12506 -0.99310 -3.03738 1.17899 -0.97492 -3.00354 -2.98935 1.13992 -0.88869 -0.92912 -3.08303 1.17154 -0.00241 -3.13989 3.13149 -0.00600 -2.07451 1.05172 0.07748 -3.07948 2.11856 -1.03840 -0.02585 3.11341 3.13220 -0.01172 0.00944 -3.14109 -3.13619 -0.00354 3.13821 -0.00606 0.01249 -3.13178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001075 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.950891e-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 1.3299 1.4558 1.3709 1.367 1.2133 1.2235 1.4755 1.4841 1.3521 1.4323 1.3871 1.3767 1.3101 1.3862 1.5331 1.5333 1.0941 1.5286 1.0925 1.0922 1.4871 1.0902 1.0863 1.0933 1.095 1.0936 1.3603 1.5207 1.0894 1.0917 1.5406 1.0931 1.0949 1.4358 1.0793 1.5033 1.0956 1.0964 1.3641 1.077 1.0787 1.3581 1.0791 1.0781 1.079 1.3323 1.0902 1.0857 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 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108.9044 106.915 105.5008 121.5247 132.9681 111.373 121.9676 126.6452 106.2251 127.4809 126.2936 110.246 116.0519 133.7004 110.4408 121.6089 127.9501 125.4244 115.4626 119.1072 121.649 121.5275 116.8233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.8757 176.867 -83.379 156.5039 40.2553 -177.3473 0.6436 -0.7384 179.6745 120.488 -110.7892 2.4696 -71.5811 57.1417 170.4006 67.0334 -53.8178 -171.0758 -99.7636 139.3851 22.1271 -8.6502 169.7712 158.1654 -23.4132 -40.5373 140.9591 127.151 -51.3526 171.502 -9.3077 1.6074 -179.2023 -170.607 8.1081 -1.2253 177.4897 0.3064 -178.335 0.7596 -179.1188 -58.53 64.6996 -179.7601 172.7152 -64.0552 51.4851 57.8898 -178.8806 -63.3404 35.622 -148.3345 164.1832 -19.7732 -78.5189 97.5247 -179.0502 -59.4535 61.4031 58.484 178.0807 -61.0628 -59.3406 60.2561 -178.8874 72.2818 -105.1099 -167.5281 15.0802 -49.5634 133.0449 -0.313 -179.8797 177.2088 -2.3579 -173.5205 65.1168 -52.0117 -58.229 -179.5917 63.2798 64.4708 -56.8918 -174.0203 67.5575 -55.8524 -172.0835 -171.2701 65.32 -50.9111 -53.2274 -176.6373 67.1316 -0.1378 -179.9022 179.4199 -0.3445 -118.8523 60.2658 4.447 -176.4349 121.3924 -59.4895 -1.483 178.3856 179.4603 -0.6711 0.5422 -179.9709 -179.6898 -0.2029 179.8044 -0.3487 0.7158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0575252683 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 2.946955 0.000000 2.236322 5.067645 0.000000 2.896038 4.165979 3.312287 0.000000 2.675741 3.027584 3.560482 2.259146 0.000000 4.050983 3.525756 5.212792 2.270128 2.353048 0.000000 6.185272 4.939538 7.389530 4.349098 4.256820 2.201129 0.000000 2.346555 3.834906 2.412730 2.684133 1.460358 3.677642 5.659323 0.000000 3.680429 5.291284 2.846913 3.155694 2.488194 4.345019 6.137173 1.525818 0.000000 3.365963 2.418680 4.666338 3.587864 1.465375 2.861560 4.260533 2.491757 3.591381 0.000000 1.315754 3.917222 1.204984 2.676555 2.478584 4.237957 6.406608 1.525534 2.544121 3.506446 0.000000 2.932408 3.379491 3.820158 1.212454 1.345201 1.417003 3.569534 2.381244 3.105291 2.490322 2.877661 0.000000 4.871870 5.826508 4.328951 4.145671 2.983506 4.676665 6.045058 2.530139 1.520353 3.658146 3.893570 3.759891 0.000000 2.978767 1.349762 4.749837 4.227007 2.446167 3.697216 5.148908 3.098044 4.500216 1.483000 3.576362 3.307904 4.838407 0.000000 1.430948 3.698340 2.735423 3.796556 4.066875 5.084868 7.180301 3.708343 4.909725 4.701007 2.380203 4.090493 6.210376 4.065801 0.000000 2.440067 4.365022 3.316531 5.175140 5.040414 6.383919 8.450653 4.448451 5.641370 5.440006 3.175724 5.356184 6.888549 4.561935 1.515428 0.000000 3.440353 2.215355 5.073035 5.319944 3.518987 5.039404 6.473947 3.722549 5.107897 2.600056 4.033745 4.519216 5.442121 1.354370 4.315059 4.343438 0.000000 3.780935 5.379849 4.587487 6.299431 6.428913 7.496127 9.497759 5.928834 7.094434 6.804771 4.587846 6.582028 8.386258 5.817779 2.516325 1.530630 5.558859 0.000000 4.589815 3.871035 5.939693 2.887863 3.550138 1.375334 2.241852 4.791992 5.541615 3.968173 5.026351 2.465571 6.010747 4.459873 5.314391 6.697005 5.776831 7.585654 0.000000 5.220550 4.290708 6.282395 3.430423 3.043905 1.364777 1.298092 4.422809 4.868069 3.170716 5.295404 2.504142 4.771807 4.254976 6.354219 7.576173 5.579859 8.745359 2.200774 0.000000 3.668678 2.217457 5.570676 5.876396 4.468499 5.634865 7.057089 4.698620 6.180028 3.696379 4.603050 5.207733 6.708631 2.225537 4.094381 3.938499 1.427937 4.844499 6.076952 6.328455 0.000000 3.364574 1.348254 5.531864 5.228135 4.185515 4.830407 6.206173 4.700923 6.218288 3.563732 4.500602 4.595998 6.843767 2.176006 3.697891 3.958906 2.219296 4.742591 5.028777 5.627570 1.352616 0.000000 5.859687 4.700364 7.211623 4.088173 4.483764 2.172620 1.370818 5.839366 6.482400 4.643357 6.267684 3.538851 6.696042 5.241323 6.628777 7.971843 6.569433 8.852294 1.357774 2.129761 6.905990 5.861893 0.000000 4.276623 5.082991 5.611523 6.648524 6.758769 7.474423 9.284306 6.567359 7.879926 6.945976 5.356785 6.807170 9.089209 5.808073 3.066570 2.516048 5.601966 1.496080 7.354639 8.699123 4.596995 4.252938 8.523906 0.000000 4.995228 5.668148 6.338734 6.950727 7.388370 7.730192 9.425114 7.340932 8.620011 7.652822 6.102548 7.208043 9.866857 6.588838 3.725297 3.587426 6.575035 2.510195 7.378886 8.987948 5.545563 4.936558 8.504117 1.327485 0.000000 2.703399 3.821368 2.917553 3.724499 2.054553 4.403826 6.251485 1.096115 2.127263 2.438591 2.092158 3.254087 2.728979 2.811211 4.020752 4.420924 3.082530 5.948017 5.539207 5.013561 4.205680 4.511561 6.517745 6.601492 7.524453 0.000000 3.932580 5.674702 2.968288 2.652681 2.803911 4.126463 5.903608 2.164895 1.090797 4.128387 2.823373 2.924943 2.157011 5.089854 5.043017 5.978262 5.861478 7.337137 5.211447 4.710801 6.827293 6.674764 6.159963 8.099305 8.697333 3.044578 0.000000 3.978025 5.947253 2.605781 3.944439 3.401615 5.363759 7.216144 2.129766 1.090843 4.416657 2.708450 4.055167 2.142151 5.123383 5.041819 5.549897 5.502528 6.980337 6.506631 5.949331 6.530429 6.713331 7.511267 7.939701 8.755585 2.432079 1.748033 0.000000 4.027115 3.313656 4.981759 4.333960 2.082936 3.743760 4.943353 2.666675 3.494528 1.089794 3.922430 3.296854 3.207902 2.109382 5.400318 5.956747 2.769255 7.392560 4.949182 3.809128 4.098780 4.283369 5.525264 7.652849 8.469573 2.284803 4.230062 4.227221 0.000000 4.185316 2.684567 5.570448 3.886276 2.107880 2.478525 3.376657 3.402477 4.329532 1.087300 4.409254 2.680733 4.208357 2.124081 5.450939 6.304850 3.321927 7.588845 3.513234 2.422527 4.269208 3.931039 3.907249 7.574760 8.159766 3.485402 4.709818 5.261946 1.738916 0.000000 5.777951 6.898353 4.914120 4.825161 3.993744 5.481261 6.720448 3.473660 2.157100 4.729498 4.690871 4.601625 1.090405 5.928420 7.054812 7.728085 6.510069 9.206286 6.786180 5.495709 7.777991 7.920059 7.418799 9.991446 10.753590 3.713234 2.487805 2.467727 4.258072 5.211324 0.000000 5.074843 5.816031 4.668757 4.894380 3.323703 5.257789 6.580886 2.790507 2.174784 3.619677 4.180454 4.368503 1.091979 4.661165 6.423752 6.897151 5.032800 8.424295 6.611287 5.306182 6.378927 6.716686 7.277459 9.131169 10.018484 2.537871 3.074231 2.506679 2.897690 4.262488 1.757522 0.000000 5.064493 5.553892 4.905175 3.939035 2.718568 3.986746 5.094405 2.835434 2.182299 3.268129 4.280043 3.352772 1.090687 4.639564 6.452316 7.276358 5.441499 8.753334 5.343706 3.853320 6.704285 6.698924 5.867862 9.300302 9.996779 3.148477 2.532280 3.068161 2.903247 3.556867 1.753775 1.764785 0.000000 2.002748 3.321656 3.715400 3.971558 4.324673 4.896081 6.844490 4.317953 5.609027 4.800285 3.185882 4.169669 6.821096 4.039053 1.089850 2.158958 4.399375 2.714227 4.877023 6.181891 3.939575 3.231697 6.145454 2.691680 3.104997 4.658194 5.684176 5.893530 5.641348 5.382758 7.717258 7.056381 6.908766 0.000000 2.082801 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6.141168 5.848945 5.016345 5.579442 6.970028 5.545476 7.069232 4.487526 5.175439 5.332560 7.782922 3.198608 3.985689 4.258930 3.305751 4.867955 5.662266 6.441592 2.242802 1.078120 6.518576 4.192312 4.720311 5.421366 7.417930 7.548399 5.299248 4.679557 8.850135 7.721785 7.591444 3.291703 4.976781 5.179556 3.583830 4.338245 5.671598 5.500408 5.366305 6.862527 2.743261 0.000000 6.985957 5.845804 8.309314 5.035107 5.571811 3.245986 2.157296 6.938388 7.490537 5.701606 7.387353 4.589989 7.644845 6.383113 7.761875 9.125556 7.716089 10.051576 2.198916 3.174840 8.061180 7.005904 1.079023 9.777745 9.710879 7.619439 7.071309 8.524648 6.495030 4.851101 8.275640 8.281689 6.756122 7.265208 7.960131 9.681668 9.088800 8.492596 10.214768 11.043053 2.762440 4.191717 9.085271 7.052983 0.000000 4.591976 5.040188 6.047302 7.271085 6.989909 8.038015 9.881322 6.798469 8.174635 7.001483 5.702973 7.287725 9.301807 5.749121 3.561192 2.864958 5.390116 2.203998 8.132072 9.180301 4.257753 4.031433 9.283192 1.090195 2.092046 6.675277 8.487937 8.213742 7.689698 7.568709 10.244718 9.240363 9.491443 3.175900 4.263619 3.818393 2.629069 6.084105 3.093010 2.534583 7.516683 9.562701 4.015448 3.606288 9.839963 0.000000 5.766442 6.205796 7.200288 7.788790 8.113327 8.567776 10.283381 8.128846 9.436851 8.311119 6.925477 8.013204 10.668895 7.230022 4.545403 4.482217 7.234347 3.508698 8.276518 9.812574 6.130467 5.440071 9.394497 2.114696 1.085749 8.284435 9.492399 9.579387 9.184644 8.675977 11.570985 10.815047 10.743221 3.814642 4.859516 5.467088 4.651545 8.086396 3.737054 4.123243 7.436313 10.417471 6.096928 4.674497 9.733849 2.432526 0.000000 5.275700 6.582426 6.204358 7.142767 7.807492 8.379055 10.290335 7.596687 8.714838 8.317733 6.207912 7.620667 10.088147 7.438339 3.868938 3.903256 7.528037 2.788196 8.166428 9.711514 6.680151 6.065690 9.410339 2.114729 1.087254 7.886623 8.659373 8.735508 9.164750 8.796013 10.879897 10.335382 10.278750 3.433448 3.788594 4.690868 4.495651 8.296166 2.467832 3.540467 7.271689 10.282141 6.768151 5.535128 9.832050 3.072806 1.851037 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3049443 0.1497191 0.1370586 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= 703 701 702 702 703 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 2325.2159106595 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 -0.0557540349 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 2337.5804768733 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 -0.0569154139 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2340.9527053727 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 -0.0575506624 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 2325.0265410464 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 -0.0556275028 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 2330.3488473376 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 -0.0564006930 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 2330.7224879179 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 -0.0563534189 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.8756581545 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 -0.0564948601 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2331.0186517600 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 -0.0565026950 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2329.5203184411 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 -0.0564513869 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 2326.9197714988 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 -0.0563560318 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.1477001225 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 -0.0563541101 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.1750568252 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 -0.0563518661 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.0012519381 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 -0.0563463660 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.1850495337 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 -0.0563517032 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.1031290391 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 -0.0563495375 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.1136335225 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 -0.0563498683 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.1048691470 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 -0.0563494186 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= 1.61D-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= 699 699 699 699 699 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1164.60035890369 -1164.82090253641 -0.220543632713 -1165.19818779825 -0.377285261845 -1165.26931693471 -0.071129136456 -1165.28383047561 -0.014513540900 -1165.28451870033 -0.000688224726 -1165.28459031619 -0.000071615857 -1165.28459783853 -0.000007522337 -1165.28459824152 -0.000000402992 -1165.28459834198 -0.000000100466 -1165.28459834443 -0.000000002449 -1165.28459834514 -0.000000000711 -1165.28459834510 0.000000000046 -1165.28459834523 -0.000000000131 -1165.28459834531 -0.000000000080 -1165.28459835 15 1.161117737863e+03 -7.439394588793e+03 2.751825431049e+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. -1.43519966e+00 4.08409115e-01 2.48512001e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000184508 0.004173759 0.010592772 0.016231110 0.005304061 -0.000287052 0.000457430 -0.008266809 -0.012860719 0.010242430 -0.008978988 -0.012647003 0.000389679 0.002176370 -0.000557378 -0.001530062 -0.001528729 -0.000043772 0.003764500 0.013719298 0.006524982 -0.006634657 -0.001788602 -0.003619858 -0.000190503 0.000200068 -0.004003291 -0.004940036 0.006419225 0.006048161 -0.004107992 0.006576389 -0.000408072 -0.004627147 0.004583518 0.003828767 -0.001592464 0.003971182 -0.000677081 -0.008144525 0.009791000 -0.006349811 0.007269814 -0.009443128 0.001756389 -0.004368893 0.000105507 -0.001292506 -0.007947236 -0.000789587 -0.001404902 -0.000139971 -0.002890405 -0.001086940 0.006731730 -0.007842792 0.002434245 -0.013141766 0.007148110 -0.007391934 -0.005434033 -0.004369075 0.002245017 0.003142464 -0.012573634 0.010217579 0.011111275 -0.001992972 0.006849156 -0.001983933 -0.000822718 0.001395778 0.003693945 -0.001231381 0.001781128 0.001361744 -0.000799805 0.000354334 0.002023819 -0.000661784 0.001086234 -0.000020791 -0.001947155 -0.000126605 -0.000466918 -0.000801572 -0.000605490 0.001191980 -0.001513739 0.000032748 -0.000027939 0.000706020 -0.002149614 -0.001839890 -0.000604129 0.001083259 0.001313446 0.000553515 0.001673837 -0.000490865 0.001057781 0.000706693 -0.000941739 0.001756304 -0.001589211 -0.000006413 0.001105715 -0.001409093 0.000052058 0.001412743 0.000708981 -0.000204887 0.000343441 -0.000493174 0.001251922 0.000004939 -0.000872315 -0.001491933 -0.001110119 0.000301552 -0.000854432 -0.000555852 -0.001008729 -0.000399313 -0.001124963 -0.000277739 -0.000194449 -0.000662380 0.000368054 0.000602715 0.000467749 -0.000422532 0.000483046 0.000168465 0.000495935 -0.001264866 0.000602446 0.000822256 0.000849311 0.000233739 0.001992860 0.001007741 -0.000281025 -0.001715898 0.016231110 0.004564109 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1165.28848413716 -1165.28848465147 -0.000000514307 -1165.28848465099 0.000000000479 -1165.28848465882 -0.000000007830 -1165.28848465907 -0.000000000249 -1165.28848465899 0.000000000074 -1165.28848465900 -0.000000000003 -1165.28848466 7 1.160431273185e+03 -7.370784455066e+03 2.718013853710e+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) PT224071.600S Wed Jan 12 00:09:13 2022 -1.58041918e+00 1.98278192e-01 2.52448368e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1165.2884847 4.805E-9 3.095E-6 10.3671434,-6.0398446,-4.3272988,-11.5728844,3.9107127,-11.394599 C01 [X(C18H23N3O4)] -2.4827324 -1.021513 1.3048402 0.000004237 -0.000009743 0.000007415 0.000005106 -0.000004662 0.000001956 -0.000001850 -0.000001729 -0.000001373 -0.000000244 -0.000000871 -0.000002407 0.000001573 -0.000003290 0.000008181 0.000004265 -0.000003177 -0.000001279 0.000002310 -0.000002137 -0.000000495 0.000000543 -0.000000472 -0.000004854 -0.000001152 -0.000002586 -0.000001321 0.000003330 0.000005150 -0.000006620 -0.000006011 0.000002356 -0.000001440 -0.000003551 -0.000003814 -0.000004892 -0.000001581 0.000001184 -0.000001343 0.000002260 0.000003143 0.000001799 -0.000002956 0.000013122 -0.000000781 -0.000004378 -0.000004940 0.000003589 0.000001017 -0.000001849 0.000000084 -0.000001624 0.000001048 0.000002058 -0.000000496 -0.000001247 -0.000004253 0.000005306 0.000005414 -0.000003359 -0.000002585 0.000004220 0.000001056 0.000003630 0.000007587 -0.000000833 0.000000504 0.000002637 -0.000007961 -0.000001656 0.000001337 0.000002519 -0.000000807 -0.000001004 0.000002059 -0.000000210 -0.000000609 0.000001766 -0.000001511 -0.000002256 -0.000000804 -0.000001765 -0.000001087 0.000000617 -0.000000387 -0.000000434 0.000000005 0.000002758 0.000000263 -0.000001996 -0.000000824 -0.000002400 -0.000000884 -0.000000119 -0.000000812 0.000000363 0.000000481 -0.000001369 -0.000001633 -0.000001053 -0.000000218 0.000001072 -0.000001436 -0.000003026 0.000000918 -0.000001606 0.000000015 0.000002788 -0.000000699 0.000000570 0.000002870 0.000001006 0.000003225 0.000001904 -0.000002812 0.000000428 0.000002940 -0.000003117 0.000000084 0.000004466 0.000000823 -0.000002051 -0.000003242 0.000002039 -0.000000930 -0.000003639 0.000002005 0.000002130 0.000002505 0.000001220 0.000002335 0.000001603 0.000003244 -0.000001564 -0.000005781 -0.000000329 0.000002250 0.000003148 -0.000000836 0.000000203 0.000001938 -0.000002063 -0.000000425 0.000001570 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-DEPAZ07 PAULAPLA Optimization pefurazoate CONF264 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 CONF264 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/CONF264/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 1.3299 1.4558 1.3709 1.367 1.2133 1.2235 1.4755 1.4841 1.3521 1.4323 1.3871 1.3767 1.3101 1.3862 1.5331 1.5333 1.0941 1.5286 1.0925 1.0922 1.4871 1.0902 1.0863 1.0933 1.095 1.0936 1.3603 1.5207 1.0894 1.0917 1.5406 1.0931 1.0949 1.4358 1.0793 1.5033 1.0956 1.0964 1.3641 1.077 1.0787 1.3581 1.0791 1.0781 1.079 1.3323 1.0902 1.0857 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 11 14 8 8 10 12 12 19 20 5 5 5 9 9 11 8 8 8 13 13 27 5 5 5 14 14 29 1 1 3 4 4 5 9 9 9 31 31 32 2 2 10 1 1 1 16 16 34 15 15 15 18 18 36 14 14 21 16 16 16 24 24 39 6 6 23 6 6 7 17 17 22 2 2 21 7 7 19 18 18 25 24 24 47 1 2 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 15 22 10 12 12 19 20 20 23 9 11 26 11 26 26 13 27 28 27 28 28 14 29 30 29 30 30 3 8 8 5 6 6 31 32 33 32 33 33 10 17 17 16 34 35 34 35 35 18 36 37 36 37 37 21 38 38 24 39 40 39 40 40 23 41 41 7 42 42 22 43 43 21 44 44 19 45 45 25 46 46 47 48 48 118.7302 107.1578 116.882 116.7256 125.1488 124.2028 128.0452 106.8531 105.8062 112.3913 112.7636 105.6866 112.7024 108.3708 104.238 112.4376 109.2644 107.4213 110.6233 110.058 106.8313 112.2886 108.2418 109.4634 109.3858 109.5434 107.8076 124.7777 111.4188 123.6747 124.1259 119.1649 116.6907 110.3448 111.3457 111.6454 107.744 107.5492 108.0446 116.6179 109.7982 133.543 110.8625 103.8297 109.0782 111.725 111.885 109.1308 111.7527 109.2139 108.6921 109.5423 109.9403 107.6022 106.5678 125.9266 127.504 112.8851 109.9377 107.8529 110.1373 108.9044 106.915 105.5008 121.5247 132.9681 111.373 121.9676 126.6452 106.2251 127.4809 126.2936 110.246 116.0519 133.7004 110.4408 121.6089 127.9501 125.4244 115.4626 119.1072 121.649 121.5275 116.8233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.8757 176.867 -83.379 156.5039 40.2553 -177.3473 0.6436 -0.7384 179.6745 120.488 -110.7892 2.4696 -71.5811 57.1417 170.4006 67.0334 -53.8178 -171.0758 -99.7636 139.3851 22.1271 -8.6502 169.7712 158.1654 -23.4132 -40.5373 140.9591 127.151 -51.3526 171.502 -9.3077 1.6074 -179.2023 -170.607 8.1081 -1.2253 177.4897 0.3064 -178.335 0.7596 -179.1188 -58.53 64.6996 -179.7601 172.7152 -64.0552 51.4851 57.8898 -178.8806 -63.3404 35.622 -148.3345 164.1832 -19.7732 -78.5189 97.5247 -179.0502 -59.4535 61.4031 58.484 178.0807 -61.0628 -59.3406 60.2561 -178.8874 72.2818 -105.1099 -167.5281 15.0802 -49.5634 133.0449 -0.313 -179.8797 177.2088 -2.3579 -173.5205 65.1168 -52.0117 -58.229 -179.5917 63.2798 64.4708 -56.8918 -174.0203 67.5575 -55.8524 -172.0835 -171.2701 65.32 -50.9111 -53.2274 -176.6373 67.1316 -0.1378 -179.9022 179.4199 -0.3445 -118.8523 60.2658 4.447 -176.4349 121.3924 -59.4895 -1.483 178.3856 179.4603 -0.6711 0.5422 -179.9709 -179.6898 -0.2029 179.8044 -0.3487 0.7158 -179.4373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00167 0.00208 0.00226 0.00311 0.00332 0.00347 0.00468 0.00609 0.00670 0.00745 0.01061 0.01171 0.01230 0.01460 0.01772 0.01922 0.02054 0.02138 0.02311 0.02554 0.02771 0.03038 0.03122 0.03593 0.03793 0.03830 0.03849 0.03923 0.04283 0.04317 0.04365 0.04513 0.04552 0.04593 0.04708 0.04961 0.05155 0.05372 0.05477 0.05555 0.05695 0.06015 0.06027 0.06331 0.06627 0.06794 0.07131 0.07776 0.08790 0.09016 0.09695 0.09969 0.09980 0.10308 0.10433 0.10632 0.10662 0.10843 0.11134 0.11741 0.11873 0.12099 0.12618 0.13188 0.14071 0.14300 0.14326 0.15618 0.15817 0.16565 0.17795 0.18131 0.19638 0.19869 0.20048 0.20470 0.21251 0.21563 0.22079 0.22745 0.23196 0.23689 0.23791 0.23950 0.24079 0.24990 0.27155 0.27546 0.28398 0.29021 0.30180 0.30546 0.31031 0.31398 0.32329 0.32380 0.32651 0.32687 0.32910 0.32934 0.33198 0.33318 0.33453 0.33477 0.33727 0.33962 0.34016 0.34229 0.34340 0.34390 0.34718 0.35064 0.35088 0.35195 0.35438 0.36025 0.36713 0.36943 0.37034 0.37174 0.37356 0.37591 0.37620 0.39747 0.42357 0.42633 0.44948 0.45603 0.45873 0.46398 0.51693 0.54326 0.57404 0.58093 0.61815 0.78206 0.82012 Angle between quadratic step and forces= 79.89 degrees. 1 2 0.00116304 0.00000068 0.00000033 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 2.51310 2.75115 2.59063 2.58328 2.29271 2.31216 2.78829 2.80455 2.55519 2.70668 2.62129 2.60155 2.47567 2.61963 2.89719 2.89760 2.06753 2.88857 2.06454 2.06389 2.81029 2.06018 2.05283 2.06607 2.06920 2.06659 2.57050 2.87375 2.05862 2.06303 2.91123 2.06560 2.06905 2.71322 2.03961 2.84082 2.07043 2.07198 2.57769 2.03526 2.03852 2.56653 2.03927 2.03735 2.03906 2.51769 2.06017 2.05177 2.05461 2.07223 1.87026 2.03998 2.03725 2.18426 2.16775 2.23481 1.86494 1.84667 1.96160 1.96810 1.84458 1.96703 1.89143 1.81930 1.96241 1.90702 1.87486 1.93074 1.92087 1.86456 1.95981 1.88918 1.91050 1.90914 1.91189 1.88160 2.17778 1.94462 2.15853 2.16641 2.07982 2.03664 1.92588 1.94335 1.94858 1.88049 1.87709 1.88573 2.03537 1.91634 2.33077 1.93492 1.81217 1.90377 1.94997 1.95276 1.90469 1.95045 1.90614 1.89703 1.91187 1.91882 1.87801 1.85996 2.19783 2.22536 1.97022 1.91877 1.88239 1.92226 1.90074 1.86602 1.84134 2.12101 2.32073 1.94383 2.12874 2.21038 1.85398 2.22496 2.20424 1.92416 2.02549 2.33351 1.92756 2.12248 2.23315 2.18907 2.01520 2.07881 2.12318 2.12106 2.03895 0.01528 3.08691 -1.45524 2.73151 0.70259 -3.09529 0.01123 -0.01289 3.13591 2.10291 -1.93364 0.04310 -1.24933 0.99731 2.97405 1.16995 -0.93930 -2.98584 -1.74120 2.43273 0.38619 -0.15098 2.96307 2.76051 -0.40864 -0.70751 2.46020 2.21920 -0.89627 2.99328 -0.16245 0.02806 -3.12767 -2.97765 0.14151 -0.02139 3.09778 0.00535 -3.11253 0.01326 -3.12621 -1.02154 1.12922 -3.13741 3.01445 -1.11797 0.89858 1.01037 -3.12206 -1.10550 0.62172 -2.58893 2.86554 -0.34511 -1.37041 1.70213 -3.12502 -1.03766 1.07169 1.02074 3.10809 -1.06575 -1.03569 1.05167 -3.12217 1.26156 -1.83451 -2.92392 0.26320 -0.86504 2.32207 -0.00546 -3.13949 3.09288 -0.04115 -3.02850 1.13650 -0.90777 -1.01629 -3.13447 1.10444 1.12523 -0.99295 -3.03723 1.17910 -0.97481 -3.00342 -2.98923 1.14005 -0.88857 -0.92899 -3.08290 1.17167 -0.00240 -3.13989 3.13147 -0.00601 -2.07436 1.05184 0.07762 -3.07937 2.11870 -1.03829 -0.02588 3.11342 3.13217 -0.01171 0.00946 -3.14108 -3.13618 -0.00354 3.13818 -0.00609 0.01249 -3.13177 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00004 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00005 0.00007 -0.00012 -0.00015 -0.00015 -0.00001 -0.00004 0.00004 0.00006 -0.00011 -0.00010 -0.00012 0.00006 0.00007 0.00005 -0.00006 -0.00002 -0.00006 -0.00024 -0.00020 -0.00024 -0.00001 0.00003 0.00017 0.00021 -0.00012 -0.00016 -0.00007 -0.00011 0.00004 0.00003 -0.00000 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00019 0.00024 0.00017 0.00022 0.00019 0.00024 0.00004 -0.00000 -0.00001 -0.00005 -0.00099 -0.00093 -0.00092 -0.00095 -0.00089 -0.00088 -0.00099 -0.00092 -0.00091 -0.00048 -0.00050 -0.00048 -0.00054 -0.00056 -0.00054 -0.00055 -0.00057 -0.00055 -0.00001 -0.00000 0.00003 0.00004 -0.00074 -0.00063 -0.00071 -0.00060 -0.00074 -0.00063 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00006 0.00011 0.00011 -0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00003 -0.00004 0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00005 0.00007 -0.00012 -0.00015 -0.00015 -0.00001 -0.00004 0.00004 0.00006 -0.00011 -0.00010 -0.00012 0.00006 0.00007 0.00005 -0.00006 -0.00002 -0.00006 -0.00024 -0.00020 -0.00024 -0.00001 0.00003 0.00017 0.00021 -0.00012 -0.00016 -0.00007 -0.00011 0.00004 0.00003 -0.00000 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 -0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00019 0.00024 0.00017 0.00022 0.00019 0.00024 0.00004 -0.00000 -0.00001 -0.00005 -0.00099 -0.00093 -0.00092 -0.00095 -0.00089 -0.00088 -0.00099 -0.00092 -0.00091 -0.00048 -0.00050 -0.00048 -0.00054 -0.00056 -0.00054 -0.00055 -0.00057 -0.00055 -0.00001 -0.00000 0.00003 0.00004 -0.00074 -0.00063 -0.00071 -0.00060 -0.00074 -0.00063 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00005 -0.00003 -0.00006 0.00011 0.00011 -0.00001 -0.00001 2.51313 2.75111 2.59064 2.58327 2.29271 2.31216 2.78829 2.80452 2.55517 2.70670 2.62128 2.60156 2.47567 2.61962 2.89719 2.89758 2.06753 2.88857 2.06454 2.06388 2.81029 2.06018 2.05283 2.06607 2.06920 2.06658 2.57051 2.87377 2.05862 2.06304 2.91120 2.06560 2.06905 2.71321 2.03961 2.84081 2.07042 2.07199 2.57769 2.03527 2.03853 2.56653 2.03927 2.03735 2.03906 2.51769 2.06017 2.05177 2.05461 2.07219 1.87025 2.03997 2.03726 2.18429 2.16774 2.23483 1.86494 1.84667 1.96162 1.96808 1.84457 1.96703 1.89144 1.81929 1.96241 1.90702 1.87485 1.93074 1.92087 1.86456 1.95979 1.88918 1.91050 1.90912 1.91190 1.88162 2.17777 1.94464 2.15852 2.16641 2.07982 2.03664 1.92587 1.94335 1.94857 1.88049 1.87709 1.88574 2.03540 1.91634 2.33073 1.93491 1.81220 1.90379 1.94998 1.95273 1.90468 1.95048 1.90610 1.89705 1.91183 1.91885 1.87802 1.85996 2.19782 2.22537 1.97029 1.91877 1.88236 1.92224 1.90072 1.86602 1.84134 2.12100 2.32073 1.94383 2.12873 2.21039 1.85397 2.22498 2.20423 1.92417 2.02549 2.33350 1.92756 2.12248 2.23314 2.18906 2.01521 2.07882 2.12318 2.12106 2.03895 0.01533 3.08699 -1.45536 2.73136 0.70244 -3.09530 0.01119 -0.01285 3.13598 2.10280 -1.93374 0.04298 -1.24926 0.99738 2.97410 1.16989 -0.93932 -2.98589 -1.74145 2.43252 0.38595 -0.15098 2.96310 2.76068 -0.40843 -0.70763 2.46004 2.21913 -0.89638 2.99332 -0.16242 0.02805 -3.12768 -2.97771 0.14148 -0.02140 3.09779 0.00537 -3.11253 0.01323 -3.12622 -1.02149 1.12927 -3.13735 3.01450 -1.11792 0.89864 1.01042 -3.12200 -1.10544 0.62168 -2.58894 2.86552 -0.34511 -1.37043 1.70213 -3.12496 -1.03761 1.07174 1.02079 3.10815 -1.06569 -1.03564 1.05172 -3.12212 1.26175 -1.83428 -2.92374 0.26342 -0.86486 2.32231 -0.00543 -3.13950 3.09287 -0.04120 -3.02950 1.13558 -0.90869 -1.01724 -3.13535 1.10356 1.12424 -0.99387 -3.03814 1.17863 -0.97530 -3.00390 -2.98977 1.13949 -0.88911 -0.92954 -3.08347 1.17112 -0.00242 -3.13989 3.13149 -0.00597 -2.07511 1.05121 0.07690 -3.07997 2.11796 -1.03891 -0.02587 3.11342 3.13220 -0.01170 0.00945 -3.14113 -3.13621 -0.00360 3.13829 -0.00598 0.01248 -3.13178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.005933 0.001163 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.915358e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 92 92 2327.1048691470 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 -0.0563494186 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.990688 0.000000 2.254146 5.115877 0.000000 3.017022 4.321136 3.417336 0.000000 2.711644 3.075970 3.594527 2.276321 0.000000 4.229259 3.798120 5.325025 2.292734 2.370579 0.000000 6.387498 5.275815 7.500949 4.387747 4.285490 2.219482 0.000000 2.368340 3.861216 2.426138 2.724867 1.475501 3.710034 5.681040 0.000000 3.703809 5.328800 2.856510 3.146483 2.500202 4.301138 6.060000 1.533128 0.000000 3.416058 2.432656 4.714179 3.626232 1.484105 2.895182 4.300324 2.521890 3.622387 0.000000 1.329874 3.957154 1.213251 2.776169 2.505806 4.352017 6.523738 1.533344 2.552683 3.547782 0.000000 3.051262 3.541465 3.903803 1.223540 1.352147 1.432311 3.600864 2.408290 3.082565 2.518219 2.961493 0.000000 4.907947 5.865913 4.343440 4.125213 3.003294 4.586116 5.888545 2.544779 1.528564 3.691373 3.911129 3.721195 0.000000 3.027421 1.370902 4.774641 4.327819 2.467452 3.864810 5.346494 3.095971 4.500380 1.487141 3.597966 3.409000 4.834900 0.000000 1.455847 3.794646 2.736138 3.967468 4.135540 5.345254 7.489930 3.743355 4.938476 4.786717 2.397782 4.260347 6.255401 4.159411 0.000000 2.451322 4.432953 3.271286 5.320585 5.076532 6.619724 8.736826 4.438595 5.619982 5.498203 3.154221 5.496377 6.877141 4.623812 1.520724 0.000000 3.487181 2.234476 5.070022 5.421125 3.533630 5.205578 6.670713 3.698312 5.077731 2.617060 4.035399 4.615842 5.403061 1.360252 4.402819 4.402322 0.000000 3.818241 5.553475 4.503208 6.482588 6.508573 7.825791 9.916344 5.931431 7.062749 6.925421 4.565557 6.778308 8.374121 5.963617 2.534240 1.540555 5.700327 0.000000 4.845374 4.243104 6.114330 2.912251 3.588518 1.387128 2.259004 4.863186 5.518118 4.030104 5.199796 2.491845 5.930117 4.704656 5.685647 7.067335 6.047790 8.080790 0.000000 5.373049 4.553794 6.357705 3.463116 3.056134 1.376683 1.310068 4.421124 4.784210 3.189179 5.376124 2.525310 4.620046 4.396554 6.592570 7.776574 5.704800 9.051056 2.219608 0.000000 3.716494 2.235677 5.577529 6.026062 4.501117 5.879825 7.364658 4.688454 6.167744 3.718402 4.613811 5.352025 6.688781 2.241770 4.190335 4.010763 1.435772 5.027955 6.458149 6.540753 0.000000 3.415103 1.367013 5.571431 5.414603 4.241296 5.136290 6.596661 4.721539 6.246901 3.591533 4.536649 4.780254 6.870209 2.203134 3.802201 4.035088 2.235108 4.944565 5.475789 5.917709 1.358147 0.000000 6.110921 5.093993 7.371940 4.119960 4.523429 2.190002 1.386249 5.895987 6.434533 4.704669 6.429278 3.570472 6.576494 5.493091 7.004645 8.347825 6.845194 9.374818 1.364054 2.151119 7.307058 6.339233 0.000000 4.373275 5.375807 5.588327 6.916336 6.947506 7.944510 9.886162 6.667463 7.947774 7.186836 5.407014 7.113330 9.193915 6.081638 3.106268 2.536622 5.874677 1.503296 7.996590 9.172217 4.911166 4.582303 9.220985 0.000000 5.075718 5.996087 6.295919 7.216707 7.582735 8.236226 10.100716 7.437110 8.680538 7.907498 6.139582 7.524624 9.973368 6.884729 3.743052 3.597738 6.866749 2.521260 8.070420 9.517536 5.886666 5.308009 9.274675 1.332305 0.000000 2.714774 3.803207 2.924187 3.764589 2.060845 4.431295 6.260619 1.094089 2.145883 2.457810 2.091266 3.276921 2.751910 2.771046 4.040584 4.394433 3.017616 5.933717 5.617174 4.993937 4.147697 4.480254 6.575955 6.685624 7.605947 0.000000 3.934345 5.701417 2.984359 2.589835 2.784313 4.036035 5.792708 2.156219 1.092507 4.130472 2.822248 2.855823 2.169442 5.078091 5.057775 5.953483 5.827212 7.301748 5.123917 4.603018 6.814993 6.701261 6.056871 8.151930 8.738795 3.048527 0.000000 3.983904 5.972475 2.581571 3.934854 3.414277 5.331939 7.146366 2.132118 1.092162 4.455467 2.694963 4.039052 2.162052 5.120307 5.036951 5.494013 5.466612 6.888770 6.500619 5.871831 6.502893 6.723638 7.477563 7.940152 8.740361 2.460649 1.754247 0.000000 4.113708 3.329938 5.060276 4.353613 2.098581 3.695191 4.850217 2.721736 3.536475 1.090199 3.995392 3.288184 3.231775 2.115754 5.517134 6.050765 2.798910 7.536095 4.936300 3.697639 4.130816 4.315283 5.482647 7.915220 8.738594 2.357808 4.237275 4.296273 0.000000 4.180149 2.645284 5.593179 3.868450 2.111166 2.449824 3.407908 3.429376 4.380161 1.086311 4.420118 2.657336 4.296360 2.114827 5.479617 6.319067 3.341992 7.672511 3.469778 2.458503 4.274016 3.917867 3.896492 7.777759 8.379256 3.513016 4.719847 5.317379 1.758683 0.000000 5.812873 6.939197 4.930453 4.776615 4.006411 5.350624 6.499759 3.490422 2.166542 4.759849 4.709468 4.539432 1.093317 5.927541 7.095193 7.714982 6.476179 9.179104 6.650687 5.297208 7.762359 7.949920 7.232818 10.077341 10.835569 3.748024 2.502114 2.498809 4.280389 5.294783 0.000000 5.116097 5.855395 4.670713 4.899774 3.362224 5.207351 6.461879 2.809050 2.180353 3.677039 4.195080 4.360123 1.094974 4.662818 6.467729 6.878791 4.991053 8.404406 6.581486 5.186233 6.349390 6.734232 7.207353 9.235392 10.127474 2.567567 3.084653 2.520378 2.961731 4.386727 1.767488 0.000000 5.081510 5.571907 4.915694 3.896909 2.708710 3.850560 4.897362 2.828114 2.183035 3.260901 4.284484 3.281828 1.093590 4.609227 6.490520 7.260448 5.380980 8.756416 5.209512 3.661156 6.667782 6.708814 5.698992 9.425776 10.132886 3.137626 2.537772 3.080754 2.858802 3.619180 1.764175 1.771086 0.000000 2.016042 3.441033 3.723512 4.163559 4.408114 5.215449 7.240137 4.362729 5.652038 4.897684 3.207767 4.369885 6.885065 4.154310 1.089372 2.173878 4.510264 2.787672 5.326483 6.492151 4.062764 3.366398 6.611273 2.790384 3.193244 4.681561 5.711384 5.900618 5.762694 5.417377 7.775219 7.120461 6.968358 0.000000 2.085739 4.705801 2.502248 3.859975 4.545736 5.594679 7.774367 4.044385 4.978759 5.450066 2.569032 4.452781 6.415334 5.042238 1.091710 2.177633 5.386275 2.840268 5.867155 6.893272 5.269591 4.844368 7.225611 3.572871 3.970439 4.533648 4.905633 4.997843 6.170478 6.117390 7.136222 6.763277 6.703385 1.777098 0.000000 2.736639 5.070483 2.769732 5.463958 5.169927 6.951753 9.112891 4.243236 5.220213 5.703448 2.961915 5.696710 6.497545 4.992254 2.145105 1.093067 4.695207 2.166718 7.549813 8.054900 4.565252 4.798922 8.836229 3.464616 4.518475 4.139394 5.615959 4.898758 6.101786 6.628426 7.248070 6.460178 7.031458 3.064930 2.486248 0.000000 2.627165 3.872382 3.853667 5.636632 4.972145 6.597662 8.608925 4.462287 5.783212 5.094843 3.461746 5.573751 6.870705 4.012918 2.139770 1.094893 3.567345 2.173154 7.102665 7.653070 3.031721 3.262404 8.303322 2.741099 3.943334 4.201944 6.261196 5.734947 5.595742 5.914358 7.789215 6.734795 7.196017 2.516126 3.063261 1.765623 0.000000 4.090097 3.274668 5.273517 5.970093 3.927140 5.832561 7.243396 3.840233 5.027688 3.025175 4.352326 5.164538 5.176873 2.176708 5.054996 4.878169 1.079314 6.219767 6.817856 6.198069 2.261253 3.283181 7.573475 6.566993 7.652631 2.926207 5.918776 5.296302 2.805106 3.841495 6.199450 4.568910 5.276630 5.334044 5.982075 4.954640 4.049978 0.000000 4.133305 6.220801 4.439126 6.462119 6.835056 8.035191 10.168016 6.200179 7.180040 7.451432 4.721929 6.947882 8.587811 6.645264 2.749875 2.173664 6.526221 1.095622 8.226945 9.317722 5.964638 5.774279 9.560092 2.143442 2.654608 6.357174 7.280987 6.957213 8.091234 8.184584 9.310577 8.729810 9.001224 3.075347 2.614149 2.536409 3.077276 7.044978 0.000000 4.592713 6.248645 5.061321 7.377391 7.217153 8.715973 10.808016 6.516478 7.601192 7.550758 5.211553 7.625214 8.865838 6.527466 3.458207 2.147366 6.053431 1.096442 9.055667 9.892423 5.361119 5.516654 10.337129 2.128411 3.216967 6.372275 7.941280 7.310254 8.051883 8.363386 9.650065 8.788554 9.331831 3.808618 3.779658 2.413015 2.525197 6.431969 1.761138 0.000000 4.544356 4.251191 5.870931 2.840879 3.929143 2.155543 3.320212 5.030464 5.784974 4.506138 5.041100 2.773427 6.439978 4.927080 5.138624 6.580732 6.202803 7.445650 1.077015 3.243053 6.420466 5.335138 2.241264 7.294577 7.242634 5.829174 5.337318 6.670754 5.500128 4.116693 7.171494 7.102010 5.855340 4.678931 5.236735 7.137047 6.716951 7.051791 7.517065 8.468635 0.000000 5.578048 4.851701 6.355432 3.844924 2.972648 2.152083 2.137042 4.200458 4.377515 2.990848 5.396809 2.842143 3.905003 4.382778 6.915335 7.977885 5.581027 9.349173 3.248032 1.078741 6.607273 6.195556 3.205022 9.590756 10.060734 4.647756 4.344121 5.458742 3.179043 2.388845 4.548574 4.396515 2.864590 6.952699 7.246892 8.138457 7.805384 5.894081 9.654778 10.113328 4.222354 0.000000 4.463396 3.276164 6.181104 6.995191 5.506618 6.952621 8.432577 5.538514 6.984518 4.744875 5.344055 6.383010 7.522908 3.289083 4.700454 4.186633 2.260881 4.991885 7.504462 7.616842 1.079137 2.178113 8.358845 4.823135 5.887968 4.908135 7.680056 7.200310 5.053844 5.323811 8.575001 7.098673 7.586018 4.597526 5.783763 4.721195 3.108569 2.749533 6.021261 5.127037 7.416366 7.660871 0.000000 3.927121 2.079811 6.141168 5.848945 5.016345 5.579442 6.970028 5.545476 7.069232 4.487526 5.175439 5.332560 7.782922 3.198608 3.985689 4.258930 3.305751 4.867955 5.662266 6.441592 2.242802 1.078120 6.518576 4.192312 4.720311 5.421366 7.417930 7.548399 5.299248 4.679557 8.850135 7.721785 7.591444 3.291703 4.976781 5.179556 3.583830 4.338245 5.671598 5.500408 5.366305 6.862527 2.743261 0.000000 6.985957 5.845804 8.309314 5.035107 5.571811 3.245986 2.157296 6.938388 7.490537 5.701606 7.387353 4.589989 7.644845 6.383113 7.761875 9.125556 7.716089 10.051576 2.198916 3.174840 8.061180 7.005904 1.079023 9.777745 9.710879 7.619439 7.071309 8.524648 6.495030 4.851101 8.275640 8.281689 6.756122 7.265208 7.960131 9.681668 9.088800 8.492596 10.214768 11.043053 2.762440 4.191717 9.085271 7.052983 0.000000 4.591976 5.040188 6.047302 7.271085 6.989909 8.038015 9.881322 6.798469 8.174635 7.001483 5.702973 7.287725 9.301807 5.749121 3.561192 2.864958 5.390116 2.203998 8.132072 9.180301 4.257753 4.031433 9.283192 1.090195 2.092046 6.675277 8.487937 8.213742 7.689698 7.568709 10.244718 9.240363 9.491443 3.175900 4.263619 3.818393 2.629069 6.084105 3.093010 2.534583 7.516683 9.562701 4.015448 3.606288 9.839963 0.000000 5.766442 6.205796 7.200288 7.788790 8.113327 8.567776 10.283381 8.128846 9.436851 8.311119 6.925477 8.013204 10.668895 7.230022 4.545403 4.482217 7.234347 3.508698 8.276518 9.812574 6.130467 5.440071 9.394497 2.114696 1.085749 8.284435 9.492399 9.579387 9.184644 8.675977 11.570985 10.815047 10.743221 3.814642 4.859516 5.467088 4.651545 8.086396 3.737054 4.123243 7.436313 10.417471 6.096928 4.674497 9.733849 2.432526 0.000000 5.275700 6.582426 6.204358 7.142767 7.807492 8.379055 10.290335 7.596687 8.714838 8.317733 6.207912 7.620667 10.088147 7.438339 3.868938 3.903256 7.528037 2.788196 8.166428 9.711514 6.680151 6.065690 9.410339 2.114729 1.087254 7.886623 8.659373 8.735508 9.164750 8.796013 10.879897 10.335382 10.278750 3.433448 3.788594 4.690868 4.495651 8.296166 2.467832 3.540467 7.271689 10.282141 6.768151 5.535128 9.832050 3.072806 1.851037 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3049443 0.1497191 0.1370586 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= 1.61D-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= 699 699 699 699 699 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28848465915 -1165.28848466 1 1.160431274466e+03 -7.370784456819e+03 2.718013854183e+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. 14886 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4954521600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.48D-14 1.00D-09 XBig12= 2.02D+02 3.37D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 3.75D+01 9.37D-01. 144 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 3.22D-01 4.77D-02. 144 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 1.82D-03 3.72D-03. 144 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 3.78D-06 1.74D-04. 122 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 7.40D-09 6.88D-06. 38 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 1.22D-11 3.43D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 1.75D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 883 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 332.205 1.299 327.065 1.756 26.281 304.798 345.200 -5.310 356.743 6.161 33.940 347.492 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT166610.100S Wed Jan 12 01:51:01 2022 -1.58041782e+00 1.98278527e-01 2.52448556e+00 3.32204993e+02 1.29869883e+00 3.27064597e+02 1.75569162e+00 2.62806944e+01 3.04798299e+02 -5.9239 -3.7975 -0.0007 0.0004 0.0005 7.9628 12.3376 20.0696 22.8340 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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AuxInfo=1/0/N:25,13,24,9,18,16,21,17,23,19,15,22,10,20,14,8,11,12,7,6,5,3,4,2,1/CRV:1.3,3.3,7.3,8.3,9.3,10.3,12.3,14.3,15.3,17.3,18.3,19.2,22.1,23.1/rA:48OOO1O1NNN2CCCC3C3CC3CCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s8;s5;s1s3s8;s4s5s6;s9;s2s10;s1;s15;s14;s16;s6;s6s7;s17;s2s21;s7s19;s18;s24;s8;s9;s9;s10;s10;s13;s13;s13;s15;s15;s16;s16;s17;s18;s18;s19;s20;s21;s22;s23;s24;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 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/CONF264/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pefurazoate CONF264 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 2327.1048691470 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 -0.0563494186 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.990688 0.000000 2.254146 5.115877 0.000000 3.017022 4.321136 3.417336 0.000000 2.711644 3.075970 3.594527 2.276321 0.000000 4.229259 3.798120 5.325025 2.292734 2.370579 0.000000 6.387498 5.275815 7.500949 4.387747 4.285490 2.219482 0.000000 2.368340 3.861216 2.426138 2.724867 1.475501 3.710034 5.681040 0.000000 3.703809 5.328800 2.856510 3.146483 2.500202 4.301138 6.060000 1.533128 0.000000 3.416058 2.432656 4.714179 3.626232 1.484105 2.895182 4.300324 2.521890 3.622387 0.000000 1.329874 3.957154 1.213251 2.776169 2.505806 4.352017 6.523738 1.533344 2.552683 3.547782 0.000000 3.051262 3.541465 3.903803 1.223540 1.352147 1.432311 3.600864 2.408290 3.082565 2.518219 2.961493 0.000000 4.907947 5.865913 4.343440 4.125213 3.003294 4.586116 5.888545 2.544779 1.528564 3.691373 3.911129 3.721195 0.000000 3.027421 1.370902 4.774641 4.327819 2.467452 3.864810 5.346494 3.095971 4.500380 1.487141 3.597966 3.409000 4.834900 0.000000 1.455847 3.794646 2.736138 3.967468 4.135540 5.345254 7.489930 3.743355 4.938476 4.786717 2.397782 4.260347 6.255401 4.159411 0.000000 2.451322 4.432953 3.271286 5.320585 5.076532 6.619724 8.736826 4.438595 5.619982 5.498203 3.154221 5.496377 6.877141 4.623812 1.520724 0.000000 3.487181 2.234476 5.070022 5.421125 3.533630 5.205578 6.670713 3.698312 5.077731 2.617060 4.035399 4.615842 5.403061 1.360252 4.402819 4.402322 0.000000 3.818241 5.553475 4.503208 6.482588 6.508573 7.825791 9.916344 5.931431 7.062749 6.925421 4.565557 6.778308 8.374121 5.963617 2.534240 1.540555 5.700327 0.000000 4.845374 4.243104 6.114330 2.912251 3.588518 1.387128 2.259004 4.863186 5.518118 4.030104 5.199796 2.491845 5.930117 4.704656 5.685647 7.067335 6.047790 8.080790 0.000000 5.373049 4.553794 6.357705 3.463116 3.056134 1.376683 1.310068 4.421124 4.784210 3.189179 5.376124 2.525310 4.620046 4.396554 6.592570 7.776574 5.704800 9.051056 2.219608 0.000000 3.716494 2.235677 5.577529 6.026062 4.501117 5.879825 7.364658 4.688454 6.167744 3.718402 4.613811 5.352025 6.688781 2.241770 4.190335 4.010763 1.435772 5.027955 6.458149 6.540753 0.000000 3.415103 1.367013 5.571431 5.414603 4.241296 5.136290 6.596661 4.721539 6.246901 3.591533 4.536649 4.780254 6.870209 2.203134 3.802201 4.035088 2.235108 4.944565 5.475789 5.917709 1.358147 0.000000 6.110921 5.093993 7.371940 4.119960 4.523429 2.190002 1.386249 5.895987 6.434533 4.704669 6.429278 3.570472 6.576494 5.493091 7.004645 8.347825 6.845194 9.374818 1.364054 2.151119 7.307058 6.339233 0.000000 4.373275 5.375807 5.588327 6.916336 6.947506 7.944510 9.886162 6.667463 7.947774 7.186836 5.407014 7.113330 9.193915 6.081638 3.106268 2.536622 5.874677 1.503296 7.996590 9.172217 4.911166 4.582303 9.220985 0.000000 5.075718 5.996087 6.295919 7.216707 7.582735 8.236226 10.100716 7.437110 8.680538 7.907498 6.139582 7.524624 9.973368 6.884729 3.743052 3.597738 6.866749 2.521260 8.070420 9.517536 5.886666 5.308009 9.274675 1.332305 0.000000 2.714774 3.803207 2.924187 3.764589 2.060845 4.431295 6.260619 1.094089 2.145883 2.457810 2.091266 3.276921 2.751910 2.771046 4.040584 4.394433 3.017616 5.933717 5.617174 4.993937 4.147697 4.480254 6.575955 6.685624 7.605947 0.000000 3.934345 5.701417 2.984359 2.589835 2.784313 4.036035 5.792708 2.156219 1.092507 4.130472 2.822248 2.855823 2.169442 5.078091 5.057775 5.953483 5.827212 7.301748 5.123917 4.603018 6.814993 6.701261 6.056871 8.151930 8.738795 3.048527 0.000000 3.983904 5.972475 2.581571 3.934854 3.414277 5.331939 7.146366 2.132118 1.092162 4.455467 2.694963 4.039052 2.162052 5.120307 5.036951 5.494013 5.466612 6.888770 6.500619 5.871831 6.502893 6.723638 7.477563 7.940152 8.740361 2.460649 1.754247 0.000000 4.113708 3.329938 5.060276 4.353613 2.098581 3.695191 4.850217 2.721736 3.536475 1.090199 3.995392 3.288184 3.231775 2.115754 5.517134 6.050765 2.798910 7.536095 4.936300 3.697639 4.130816 4.315283 5.482647 7.915220 8.738594 2.357808 4.237275 4.296273 0.000000 4.180149 2.645284 5.593179 3.868450 2.111166 2.449824 3.407908 3.429376 4.380161 1.086311 4.420118 2.657336 4.296360 2.114827 5.479617 6.319067 3.341992 7.672511 3.469778 2.458503 4.274016 3.917867 3.896492 7.777759 8.379256 3.513016 4.719847 5.317379 1.758683 0.000000 5.812873 6.939197 4.930453 4.776615 4.006411 5.350624 6.499759 3.490422 2.166542 4.759849 4.709468 4.539432 1.093317 5.927541 7.095193 7.714982 6.476179 9.179104 6.650687 5.297208 7.762359 7.949920 7.232818 10.077341 10.835569 3.748024 2.502114 2.498809 4.280389 5.294783 0.000000 5.116097 5.855395 4.670713 4.899774 3.362224 5.207351 6.461879 2.809050 2.180353 3.677039 4.195080 4.360123 1.094974 4.662818 6.467729 6.878791 4.991053 8.404406 6.581486 5.186233 6.349390 6.734232 7.207353 9.235392 10.127474 2.567567 3.084653 2.520378 2.961731 4.386727 1.767488 0.000000 5.081510 5.571907 4.915694 3.896909 2.708710 3.850560 4.897362 2.828114 2.183035 3.260901 4.284484 3.281828 1.093590 4.609227 6.490520 7.260448 5.380980 8.756416 5.209512 3.661156 6.667782 6.708814 5.698992 9.425776 10.132886 3.137626 2.537772 3.080754 2.858802 3.619180 1.764175 1.771086 0.000000 2.016042 3.441033 3.723512 4.163559 4.408114 5.215449 7.240137 4.362729 5.652038 4.897684 3.207767 4.369885 6.885065 4.154310 1.089372 2.173878 4.510264 2.787672 5.326483 6.492151 4.062764 3.366398 6.611273 2.790384 3.193244 4.681561 5.711384 5.900618 5.762694 5.417377 7.775219 7.120461 6.968358 0.000000 2.085739 4.705801 2.502248 3.859975 4.545736 5.594679 7.774367 4.044385 4.978759 5.450066 2.569032 4.452781 6.415334 5.042238 1.091710 2.177633 5.386275 2.840268 5.867155 6.893272 5.269591 4.844368 7.225611 3.572871 3.970439 4.533648 4.905633 4.997843 6.170478 6.117390 7.136222 6.763277 6.703385 1.777098 0.000000 2.736639 5.070483 2.769732 5.463958 5.169927 6.951753 9.112891 4.243236 5.220213 5.703448 2.961915 5.696710 6.497545 4.992254 2.145105 1.093067 4.695207 2.166718 7.549813 8.054900 4.565252 4.798922 8.836229 3.464616 4.518475 4.139394 5.615959 4.898758 6.101786 6.628426 7.248070 6.460178 7.031458 3.064930 2.486248 0.000000 2.627165 3.872382 3.853667 5.636632 4.972145 6.597662 8.608925 4.462287 5.783212 5.094843 3.461746 5.573751 6.870705 4.012918 2.139770 1.094893 3.567345 2.173154 7.102665 7.653070 3.031721 3.262404 8.303322 2.741099 3.943334 4.201944 6.261196 5.734947 5.595742 5.914358 7.789215 6.734795 7.196017 2.516126 3.063261 1.765623 0.000000 4.090097 3.274668 5.273517 5.970093 3.927140 5.832561 7.243396 3.840233 5.027688 3.025175 4.352326 5.164538 5.176873 2.176708 5.054996 4.878169 1.079314 6.219767 6.817856 6.198069 2.261253 3.283181 7.573475 6.566993 7.652631 2.926207 5.918776 5.296302 2.805106 3.841495 6.199450 4.568910 5.276630 5.334044 5.982075 4.954640 4.049978 0.000000 4.133305 6.220801 4.439126 6.462119 6.835056 8.035191 10.168016 6.200179 7.180040 7.451432 4.721929 6.947882 8.587811 6.645264 2.749875 2.173664 6.526221 1.095622 8.226945 9.317722 5.964638 5.774279 9.560092 2.143442 2.654608 6.357174 7.280987 6.957213 8.091234 8.184584 9.310577 8.729810 9.001224 3.075347 2.614149 2.536409 3.077276 7.044978 0.000000 4.592713 6.248645 5.061321 7.377391 7.217153 8.715973 10.808016 6.516478 7.601192 7.550758 5.211553 7.625214 8.865838 6.527466 3.458207 2.147366 6.053431 1.096442 9.055667 9.892423 5.361119 5.516654 10.337129 2.128411 3.216967 6.372275 7.941280 7.310254 8.051883 8.363386 9.650065 8.788554 9.331831 3.808618 3.779658 2.413015 2.525197 6.431969 1.761138 0.000000 4.544356 4.251191 5.870931 2.840879 3.929143 2.155543 3.320212 5.030464 5.784974 4.506138 5.041100 2.773427 6.439978 4.927080 5.138624 6.580732 6.202803 7.445650 1.077015 3.243053 6.420466 5.335138 2.241264 7.294577 7.242634 5.829174 5.337318 6.670754 5.500128 4.116693 7.171494 7.102010 5.855340 4.678931 5.236735 7.137047 6.716951 7.051791 7.517065 8.468635 0.000000 5.578048 4.851701 6.355432 3.844924 2.972648 2.152083 2.137042 4.200458 4.377515 2.990848 5.396809 2.842143 3.905003 4.382778 6.915335 7.977885 5.581027 9.349173 3.248032 1.078741 6.607273 6.195556 3.205022 9.590756 10.060734 4.647756 4.344121 5.458742 3.179043 2.388845 4.548574 4.396515 2.864590 6.952699 7.246892 8.138457 7.805384 5.894081 9.654778 10.113328 4.222354 0.000000 4.463396 3.276164 6.181104 6.995191 5.506618 6.952621 8.432577 5.538514 6.984518 4.744875 5.344055 6.383010 7.522908 3.289083 4.700454 4.186633 2.260881 4.991885 7.504462 7.616842 1.079137 2.178113 8.358845 4.823135 5.887968 4.908135 7.680056 7.200310 5.053844 5.323811 8.575001 7.098673 7.586018 4.597526 5.783763 4.721195 3.108569 2.749533 6.021261 5.127037 7.416366 7.660871 0.000000 3.927121 2.079811 6.141168 5.848945 5.016345 5.579442 6.970028 5.545476 7.069232 4.487526 5.175439 5.332560 7.782922 3.198608 3.985689 4.258930 3.305751 4.867955 5.662266 6.441592 2.242802 1.078120 6.518576 4.192312 4.720311 5.421366 7.417930 7.548399 5.299248 4.679557 8.850135 7.721785 7.591444 3.291703 4.976781 5.179556 3.583830 4.338245 5.671598 5.500408 5.366305 6.862527 2.743261 0.000000 6.985957 5.845804 8.309314 5.035107 5.571811 3.245986 2.157296 6.938388 7.490537 5.701606 7.387353 4.589989 7.644845 6.383113 7.761875 9.125556 7.716089 10.051576 2.198916 3.174840 8.061180 7.005904 1.079023 9.777745 9.710879 7.619439 7.071309 8.524648 6.495030 4.851101 8.275640 8.281689 6.756122 7.265208 7.960131 9.681668 9.088800 8.492596 10.214768 11.043053 2.762440 4.191717 9.085271 7.052983 0.000000 4.591976 5.040188 6.047302 7.271085 6.989909 8.038015 9.881322 6.798469 8.174635 7.001483 5.702973 7.287725 9.301807 5.749121 3.561192 2.864958 5.390116 2.203998 8.132072 9.180301 4.257753 4.031433 9.283192 1.090195 2.092046 6.675277 8.487937 8.213742 7.689698 7.568709 10.244718 9.240363 9.491443 3.175900 4.263619 3.818393 2.629069 6.084105 3.093010 2.534583 7.516683 9.562701 4.015448 3.606288 9.839963 0.000000 5.766442 6.205796 7.200288 7.788790 8.113327 8.567776 10.283381 8.128846 9.436851 8.311119 6.925477 8.013204 10.668895 7.230022 4.545403 4.482217 7.234347 3.508698 8.276518 9.812574 6.130467 5.440071 9.394497 2.114696 1.085749 8.284435 9.492399 9.579387 9.184644 8.675977 11.570985 10.815047 10.743221 3.814642 4.859516 5.467088 4.651545 8.086396 3.737054 4.123243 7.436313 10.417471 6.096928 4.674497 9.733849 2.432526 0.000000 5.275700 6.582426 6.204358 7.142767 7.807492 8.379055 10.290335 7.596687 8.714838 8.317733 6.207912 7.620667 10.088147 7.438339 3.868938 3.903256 7.528037 2.788196 8.166428 9.711514 6.680151 6.065690 9.410339 2.114729 1.087254 7.886623 8.659373 8.735508 9.164750 8.796013 10.879897 10.335382 10.278750 3.433448 3.788594 4.690868 4.495651 8.296166 2.467832 3.540467 7.271689 10.282141 6.768151 5.535128 9.832050 3.072806 1.851037 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3049443 0.1497191 0.1370586 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= 1.61D-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= 699 699 699 699 699 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28848465918 -1165.28848465895 0.000000000231 -1165.28848466 2 1.160431273582e+03 -7.370784458247e+03 2.718013856495e+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. PT2800.400S Wed Jan 12 01:52:58 2022 GINC-DEPAZ07 PAULAPLA 12-Jan-2022 0 Wavefunction pefurazoate CONF264 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2884847 RMSD=3.278e-09 Dipole=-2.4827329,-1.0215125,1.3048404 Quadrupole=10.3671425,-6.0398425,-4.3272999,-11.5728854,3.9107135,-11.3945971 PG=C01 [X(C18H23N3O4)] 0 -0.1512937729 -1.2207967461 -0.5157677527 0 -0.4172969087 0.1334489432 2.1374329833 0 -0.5002562784 -1.430406716 -2.7328516824 0 1.641446247 0.9650442761 -1.5696200751 0 -0.3658171203 1.4800323971 -0.6276445705 0 1.6199751677 2.5760273529 0.0616073258 0 2.2104593043 4.5403800044 0.9093958184 0 -1.0652068929 0.6569378583 -1.6328667985 0 -1.1342355849 1.3417480187 -3.0028122603 0 -1.1365935266 1.8602656796 0.5822708373 0 -0.5183277238 -0.773317294 -1.7131038633 0 0.9732032167 1.6044122816 -0.7685524056 0 -1.8423185686 2.6951187363 -2.9435210147 0 -1.4581590948 0.6872123103 1.4379165859 0 0.3279437561 -2.5903867531 -0.3972616795 0 -0.8351099719 -3.5624069036 -0.274445214 0 -2.595480092 -0.0237434905 1.6644722644 0 -0.3523864731 -4.9969757315 0.0124359341 0 2.8577208079 2.3905430475 0.6596929385 0 1.2887874072 3.9013284042 0.232334858 0 -2.2399231013 -1.0918736909 2.555605877 0 -0.9116586374 -0.9535325663 2.8028676055 0 3.1912636785 3.6019591503 1.190600739 0 0.2718720991 -5.1427956296 1.3721915921 0 1.5296261287 -5.513064537 1.6088163913 0 -2.0853180184 0.5342775779 -1.2568889946 0 -0.1231361565 1.4535914341 -3.4012350814 0 -1.6676289019 0.6691906207 -3.6780723853 0 -2.0621734225 2.3383892431 0.2609725268 0 -0.5703891674 2.5862786687 1.158802206 0 -1.8871279214 3.1446103883 -3.9391576422 0 -2.8691080476 2.5920222165 -2.5774037744 0 -1.3179059906 3.3963920825 -2.2884286167 0 0.9381127095 -2.5756045238 0.5050728623 0 0.9628177633 -2.8217363155 -1.2547243322 0 -1.4138125735 -3.5499127341 -1.2016682619 0 -1.4934747595 -3.2218078187 0.5313709294 0 -3.566796071 0.1838460336 1.2421326399 0 0.3532454267 -5.3157529566 -0.7627106246 0 -1.2207060187 -5.6632419047 -0.0531082002 0 3.3485877828 1.4319185733 0.6526062688 0 0.3836775501 4.3212375911 -0.1777065435 0 -2.8871162246 -1.8586806767 2.9527025356 0 -0.2039059215 -1.5049070017 3.400709242 0 4.0725976047 3.8577501782 1.7581500971 0 -0.3786196381 -4.9060033605 2.2143998231 0 1.9187169659 -5.5956837829 2.6190805593 0 2.2147732227 -5.7493550372 0.7983462778 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/CONF264/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pefurazoate CONF264 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 2327.1048691470 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 -0.0563494186 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.990688 0.000000 2.254146 5.115877 0.000000 3.017022 4.321136 3.417336 0.000000 2.711644 3.075970 3.594527 2.276321 0.000000 4.229259 3.798120 5.325025 2.292734 2.370579 0.000000 6.387498 5.275815 7.500949 4.387747 4.285490 2.219482 0.000000 2.368340 3.861216 2.426138 2.724867 1.475501 3.710034 5.681040 0.000000 3.703809 5.328800 2.856510 3.146483 2.500202 4.301138 6.060000 1.533128 0.000000 3.416058 2.432656 4.714179 3.626232 1.484105 2.895182 4.300324 2.521890 3.622387 0.000000 1.329874 3.957154 1.213251 2.776169 2.505806 4.352017 6.523738 1.533344 2.552683 3.547782 0.000000 3.051262 3.541465 3.903803 1.223540 1.352147 1.432311 3.600864 2.408290 3.082565 2.518219 2.961493 0.000000 4.907947 5.865913 4.343440 4.125213 3.003294 4.586116 5.888545 2.544779 1.528564 3.691373 3.911129 3.721195 0.000000 3.027421 1.370902 4.774641 4.327819 2.467452 3.864810 5.346494 3.095971 4.500380 1.487141 3.597966 3.409000 4.834900 0.000000 1.455847 3.794646 2.736138 3.967468 4.135540 5.345254 7.489930 3.743355 4.938476 4.786717 2.397782 4.260347 6.255401 4.159411 0.000000 2.451322 4.432953 3.271286 5.320585 5.076532 6.619724 8.736826 4.438595 5.619982 5.498203 3.154221 5.496377 6.877141 4.623812 1.520724 0.000000 3.487181 2.234476 5.070022 5.421125 3.533630 5.205578 6.670713 3.698312 5.077731 2.617060 4.035399 4.615842 5.403061 1.360252 4.402819 4.402322 0.000000 3.818241 5.553475 4.503208 6.482588 6.508573 7.825791 9.916344 5.931431 7.062749 6.925421 4.565557 6.778308 8.374121 5.963617 2.534240 1.540555 5.700327 0.000000 4.845374 4.243104 6.114330 2.912251 3.588518 1.387128 2.259004 4.863186 5.518118 4.030104 5.199796 2.491845 5.930117 4.704656 5.685647 7.067335 6.047790 8.080790 0.000000 5.373049 4.553794 6.357705 3.463116 3.056134 1.376683 1.310068 4.421124 4.784210 3.189179 5.376124 2.525310 4.620046 4.396554 6.592570 7.776574 5.704800 9.051056 2.219608 0.000000 3.716494 2.235677 5.577529 6.026062 4.501117 5.879825 7.364658 4.688454 6.167744 3.718402 4.613811 5.352025 6.688781 2.241770 4.190335 4.010763 1.435772 5.027955 6.458149 6.540753 0.000000 3.415103 1.367013 5.571431 5.414603 4.241296 5.136290 6.596661 4.721539 6.246901 3.591533 4.536649 4.780254 6.870209 2.203134 3.802201 4.035088 2.235108 4.944565 5.475789 5.917709 1.358147 0.000000 6.110921 5.093993 7.371940 4.119960 4.523429 2.190002 1.386249 5.895987 6.434533 4.704669 6.429278 3.570472 6.576494 5.493091 7.004645 8.347825 6.845194 9.374818 1.364054 2.151119 7.307058 6.339233 0.000000 4.373275 5.375807 5.588327 6.916336 6.947506 7.944510 9.886162 6.667463 7.947774 7.186836 5.407014 7.113330 9.193915 6.081638 3.106268 2.536622 5.874677 1.503296 7.996590 9.172217 4.911166 4.582303 9.220985 0.000000 5.075718 5.996087 6.295919 7.216707 7.582735 8.236226 10.100716 7.437110 8.680538 7.907498 6.139582 7.524624 9.973368 6.884729 3.743052 3.597738 6.866749 2.521260 8.070420 9.517536 5.886666 5.308009 9.274675 1.332305 0.000000 2.714774 3.803207 2.924187 3.764589 2.060845 4.431295 6.260619 1.094089 2.145883 2.457810 2.091266 3.276921 2.751910 2.771046 4.040584 4.394433 3.017616 5.933717 5.617174 4.993937 4.147697 4.480254 6.575955 6.685624 7.605947 0.000000 3.934345 5.701417 2.984359 2.589835 2.784313 4.036035 5.792708 2.156219 1.092507 4.130472 2.822248 2.855823 2.169442 5.078091 5.057775 5.953483 5.827212 7.301748 5.123917 4.603018 6.814993 6.701261 6.056871 8.151930 8.738795 3.048527 0.000000 3.983904 5.972475 2.581571 3.934854 3.414277 5.331939 7.146366 2.132118 1.092162 4.455467 2.694963 4.039052 2.162052 5.120307 5.036951 5.494013 5.466612 6.888770 6.500619 5.871831 6.502893 6.723638 7.477563 7.940152 8.740361 2.460649 1.754247 0.000000 4.113708 3.329938 5.060276 4.353613 2.098581 3.695191 4.850217 2.721736 3.536475 1.090199 3.995392 3.288184 3.231775 2.115754 5.517134 6.050765 2.798910 7.536095 4.936300 3.697639 4.130816 4.315283 5.482647 7.915220 8.738594 2.357808 4.237275 4.296273 0.000000 4.180149 2.645284 5.593179 3.868450 2.111166 2.449824 3.407908 3.429376 4.380161 1.086311 4.420118 2.657336 4.296360 2.114827 5.479617 6.319067 3.341992 7.672511 3.469778 2.458503 4.274016 3.917867 3.896492 7.777759 8.379256 3.513016 4.719847 5.317379 1.758683 0.000000 5.812873 6.939197 4.930453 4.776615 4.006411 5.350624 6.499759 3.490422 2.166542 4.759849 4.709468 4.539432 1.093317 5.927541 7.095193 7.714982 6.476179 9.179104 6.650687 5.297208 7.762359 7.949920 7.232818 10.077341 10.835569 3.748024 2.502114 2.498809 4.280389 5.294783 0.000000 5.116097 5.855395 4.670713 4.899774 3.362224 5.207351 6.461879 2.809050 2.180353 3.677039 4.195080 4.360123 1.094974 4.662818 6.467729 6.878791 4.991053 8.404406 6.581486 5.186233 6.349390 6.734232 7.207353 9.235392 10.127474 2.567567 3.084653 2.520378 2.961731 4.386727 1.767488 0.000000 5.081510 5.571907 4.915694 3.896909 2.708710 3.850560 4.897362 2.828114 2.183035 3.260901 4.284484 3.281828 1.093590 4.609227 6.490520 7.260448 5.380980 8.756416 5.209512 3.661156 6.667782 6.708814 5.698992 9.425776 10.132886 3.137626 2.537772 3.080754 2.858802 3.619180 1.764175 1.771086 0.000000 2.016042 3.441033 3.723512 4.163559 4.408114 5.215449 7.240137 4.362729 5.652038 4.897684 3.207767 4.369885 6.885065 4.154310 1.089372 2.173878 4.510264 2.787672 5.326483 6.492151 4.062764 3.366398 6.611273 2.790384 3.193244 4.681561 5.711384 5.900618 5.762694 5.417377 7.775219 7.120461 6.968358 0.000000 2.085739 4.705801 2.502248 3.859975 4.545736 5.594679 7.774367 4.044385 4.978759 5.450066 2.569032 4.452781 6.415334 5.042238 1.091710 2.177633 5.386275 2.840268 5.867155 6.893272 5.269591 4.844368 7.225611 3.572871 3.970439 4.533648 4.905633 4.997843 6.170478 6.117390 7.136222 6.763277 6.703385 1.777098 0.000000 2.736639 5.070483 2.769732 5.463958 5.169927 6.951753 9.112891 4.243236 5.220213 5.703448 2.961915 5.696710 6.497545 4.992254 2.145105 1.093067 4.695207 2.166718 7.549813 8.054900 4.565252 4.798922 8.836229 3.464616 4.518475 4.139394 5.615959 4.898758 6.101786 6.628426 7.248070 6.460178 7.031458 3.064930 2.486248 0.000000 2.627165 3.872382 3.853667 5.636632 4.972145 6.597662 8.608925 4.462287 5.783212 5.094843 3.461746 5.573751 6.870705 4.012918 2.139770 1.094893 3.567345 2.173154 7.102665 7.653070 3.031721 3.262404 8.303322 2.741099 3.943334 4.201944 6.261196 5.734947 5.595742 5.914358 7.789215 6.734795 7.196017 2.516126 3.063261 1.765623 0.000000 4.090097 3.274668 5.273517 5.970093 3.927140 5.832561 7.243396 3.840233 5.027688 3.025175 4.352326 5.164538 5.176873 2.176708 5.054996 4.878169 1.079314 6.219767 6.817856 6.198069 2.261253 3.283181 7.573475 6.566993 7.652631 2.926207 5.918776 5.296302 2.805106 3.841495 6.199450 4.568910 5.276630 5.334044 5.982075 4.954640 4.049978 0.000000 4.133305 6.220801 4.439126 6.462119 6.835056 8.035191 10.168016 6.200179 7.180040 7.451432 4.721929 6.947882 8.587811 6.645264 2.749875 2.173664 6.526221 1.095622 8.226945 9.317722 5.964638 5.774279 9.560092 2.143442 2.654608 6.357174 7.280987 6.957213 8.091234 8.184584 9.310577 8.729810 9.001224 3.075347 2.614149 2.536409 3.077276 7.044978 0.000000 4.592713 6.248645 5.061321 7.377391 7.217153 8.715973 10.808016 6.516478 7.601192 7.550758 5.211553 7.625214 8.865838 6.527466 3.458207 2.147366 6.053431 1.096442 9.055667 9.892423 5.361119 5.516654 10.337129 2.128411 3.216967 6.372275 7.941280 7.310254 8.051883 8.363386 9.650065 8.788554 9.331831 3.808618 3.779658 2.413015 2.525197 6.431969 1.761138 0.000000 4.544356 4.251191 5.870931 2.840879 3.929143 2.155543 3.320212 5.030464 5.784974 4.506138 5.041100 2.773427 6.439978 4.927080 5.138624 6.580732 6.202803 7.445650 1.077015 3.243053 6.420466 5.335138 2.241264 7.294577 7.242634 5.829174 5.337318 6.670754 5.500128 4.116693 7.171494 7.102010 5.855340 4.678931 5.236735 7.137047 6.716951 7.051791 7.517065 8.468635 0.000000 5.578048 4.851701 6.355432 3.844924 2.972648 2.152083 2.137042 4.200458 4.377515 2.990848 5.396809 2.842143 3.905003 4.382778 6.915335 7.977885 5.581027 9.349173 3.248032 1.078741 6.607273 6.195556 3.205022 9.590756 10.060734 4.647756 4.344121 5.458742 3.179043 2.388845 4.548574 4.396515 2.864590 6.952699 7.246892 8.138457 7.805384 5.894081 9.654778 10.113328 4.222354 0.000000 4.463396 3.276164 6.181104 6.995191 5.506618 6.952621 8.432577 5.538514 6.984518 4.744875 5.344055 6.383010 7.522908 3.289083 4.700454 4.186633 2.260881 4.991885 7.504462 7.616842 1.079137 2.178113 8.358845 4.823135 5.887968 4.908135 7.680056 7.200310 5.053844 5.323811 8.575001 7.098673 7.586018 4.597526 5.783763 4.721195 3.108569 2.749533 6.021261 5.127037 7.416366 7.660871 0.000000 3.927121 2.079811 6.141168 5.848945 5.016345 5.579442 6.970028 5.545476 7.069232 4.487526 5.175439 5.332560 7.782922 3.198608 3.985689 4.258930 3.305751 4.867955 5.662266 6.441592 2.242802 1.078120 6.518576 4.192312 4.720311 5.421366 7.417930 7.548399 5.299248 4.679557 8.850135 7.721785 7.591444 3.291703 4.976781 5.179556 3.583830 4.338245 5.671598 5.500408 5.366305 6.862527 2.743261 0.000000 6.985957 5.845804 8.309314 5.035107 5.571811 3.245986 2.157296 6.938388 7.490537 5.701606 7.387353 4.589989 7.644845 6.383113 7.761875 9.125556 7.716089 10.051576 2.198916 3.174840 8.061180 7.005904 1.079023 9.777745 9.710879 7.619439 7.071309 8.524648 6.495030 4.851101 8.275640 8.281689 6.756122 7.265208 7.960131 9.681668 9.088800 8.492596 10.214768 11.043053 2.762440 4.191717 9.085271 7.052983 0.000000 4.591976 5.040188 6.047302 7.271085 6.989909 8.038015 9.881322 6.798469 8.174635 7.001483 5.702973 7.287725 9.301807 5.749121 3.561192 2.864958 5.390116 2.203998 8.132072 9.180301 4.257753 4.031433 9.283192 1.090195 2.092046 6.675277 8.487937 8.213742 7.689698 7.568709 10.244718 9.240363 9.491443 3.175900 4.263619 3.818393 2.629069 6.084105 3.093010 2.534583 7.516683 9.562701 4.015448 3.606288 9.839963 0.000000 5.766442 6.205796 7.200288 7.788790 8.113327 8.567776 10.283381 8.128846 9.436851 8.311119 6.925477 8.013204 10.668895 7.230022 4.545403 4.482217 7.234347 3.508698 8.276518 9.812574 6.130467 5.440071 9.394497 2.114696 1.085749 8.284435 9.492399 9.579387 9.184644 8.675977 11.570985 10.815047 10.743221 3.814642 4.859516 5.467088 4.651545 8.086396 3.737054 4.123243 7.436313 10.417471 6.096928 4.674497 9.733849 2.432526 0.000000 5.275700 6.582426 6.204358 7.142767 7.807492 8.379055 10.290335 7.596687 8.714838 8.317733 6.207912 7.620667 10.088147 7.438339 3.868938 3.903256 7.528037 2.788196 8.166428 9.711514 6.680151 6.065690 9.410339 2.114729 1.087254 7.886623 8.659373 8.735508 9.164750 8.796013 10.879897 10.335382 10.278750 3.433448 3.788594 4.690868 4.495651 8.296166 2.467832 3.540467 7.271689 10.282141 6.768151 5.535128 9.832050 3.072806 1.851037 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3049443 0.1497191 0.1370586 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= 1.61D-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= 699 699 699 699 699 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.28848465918 -1165.28848465902 0.000000000155 -1165.28848466 2 1.160431273582e+03 -7.370784458247e+03 2.718013856495e+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 4.9337 251.30 0.0906 0.000 92 93 0.69988 -1165.10717413 2 Singlet-A 5.1179 242.26 0.0593 0.000 91 93 0.69486 3 Singlet-A 5.5099 225.02 0.0370 0.000 92 94 0.61398 92 95 -0.28841 92 96 0.11186 4 Singlet-A 5.5992 221.43 0.0053 0.000 83 93 -0.15382 87 93 -0.13822 88 93 0.62512 89 93 0.11258 5 Singlet-A 5.6716 218.60 0.0942 0.000 88 93 -0.10429 89 93 0.50466 89 94 0.18262 89 95 -0.11654 92 95 0.34687 6 Singlet-A 5.7340 216.23 0.0621 0.000 85 94 -0.12301 85 95 0.11212 89 94 -0.29425 89 95 0.24260 89 96 -0.13287 89 97 0.11632 91 94 0.15804 92 94 0.24316 92 95 0.36388 92 97 -0.15473 7 Singlet-A 5.7947 213.96 0.0012 0.000 90 93 0.67642 8 Singlet-A 5.8272 212.77 0.0405 0.000 89 93 0.40113 89 94 -0.21091 89 95 0.17648 90 93 -0.13864 91 94 0.13177 92 95 -0.20335 92 97 0.31799 92 100 -0.10219 9 Singlet-A 5.9057 209.94 0.0112 0.000 92 94 -0.10829 92 96 0.67067 92 97 -0.12397 10 Singlet-A 5.9122 209.71 0.0232 0.000 89 94 0.12013 89 95 -0.13043 91 94 0.61493 91 95 0.11366 92 97 0.15340 PT71154.500S Wed Jan 12 02:38:08 2022 GINC-DEPAZ07 PAULAPLA 12-Jan-2022 0 Electronic spectrum pefurazoate CONF264 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.2884847 RMSD=3.266e-09 PG=C01 [X(C18H23N3O4)] 0 -0.1512937729 -1.2207967461 -0.5157677527 0 -0.4172969087 0.1334489432 2.1374329833 0 -0.5002562784 -1.430406716 -2.7328516824 0 1.641446247 0.9650442761 -1.5696200751 0 -0.3658171203 1.4800323971 -0.6276445705 0 1.6199751677 2.5760273529 0.0616073258 0 2.2104593043 4.5403800044 0.9093958184 0 -1.0652068929 0.6569378583 -1.6328667985 0 -1.1342355849 1.3417480187 -3.0028122603 0 -1.1365935266 1.8602656796 0.5822708373 0 -0.5183277238 -0.773317294 -1.7131038633 0 0.9732032167 1.6044122816 -0.7685524056 0 -1.8423185686 2.6951187363 -2.9435210147 0 -1.4581590948 0.6872123103 1.4379165859 0 0.3279437561 -2.5903867531 -0.3972616795 0 -0.8351099719 -3.5624069036 -0.274445214 0 -2.595480092 -0.0237434905 1.6644722644 0 -0.3523864731 -4.9969757315 0.0124359341 0 2.8577208079 2.3905430475 0.6596929385 0 1.2887874072 3.9013284042 0.232334858 0 -2.2399231013 -1.0918736909 2.555605877 0 -0.9116586374 -0.9535325663 2.8028676055 0 3.1912636785 3.6019591503 1.190600739 0 0.2718720991 -5.1427956296 1.3721915921 0 1.5296261287 -5.513064537 1.6088163913 0 -2.0853180184 0.5342775779 -1.2568889946 0 -0.1231361565 1.4535914341 -3.4012350814 0 -1.6676289019 0.6691906207 -3.6780723853 0 -2.0621734225 2.3383892431 0.2609725268 0 -0.5703891674 2.5862786687 1.158802206 0 -1.8871279214 3.1446103883 -3.9391576422 0 -2.8691080476 2.5920222165 -2.5774037744 0 -1.3179059906 3.3963920825 -2.2884286167 0 0.9381127095 -2.5756045238 0.5050728623 0 0.9628177633 -2.8217363155 -1.2547243322 0 -1.4138125735 -3.5499127341 -1.2016682619 0 -1.4934747595 -3.2218078187 0.5313709294 0 -3.566796071 0.1838460336 1.2421326399 0 0.3532454267 -5.3157529566 -0.7627106246 0 -1.2207060187 -5.6632419047 -0.0531082002 0 3.3485877828 1.4319185733 0.6526062688 0 0.3836775501 4.3212375911 -0.1777065435 0 -2.8871162246 -1.8586806767 2.9527025356 0 -0.2039059215 -1.5049070017 3.400709242 0 4.0725976047 3.8577501782 1.7581500971 0 -0.3786196381 -4.9060033605 2.2143998231 0 1.9187169659 -5.5956837829 2.6190805593 0 2.2147732227 -5.7493550372 0.7983462778 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/CONF264/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pefurazoate CONF264 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 2327.1048691470 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 -0.0563494186 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.990688 0.000000 2.254146 5.115877 0.000000 3.017022 4.321136 3.417336 0.000000 2.711644 3.075970 3.594527 2.276321 0.000000 4.229259 3.798120 5.325025 2.292734 2.370579 0.000000 6.387498 5.275815 7.500949 4.387747 4.285490 2.219482 0.000000 2.368340 3.861216 2.426138 2.724867 1.475501 3.710034 5.681040 0.000000 3.703809 5.328800 2.856510 3.146483 2.500202 4.301138 6.060000 1.533128 0.000000 3.416058 2.432656 4.714179 3.626232 1.484105 2.895182 4.300324 2.521890 3.622387 0.000000 1.329874 3.957154 1.213251 2.776169 2.505806 4.352017 6.523738 1.533344 2.552683 3.547782 0.000000 3.051262 3.541465 3.903803 1.223540 1.352147 1.432311 3.600864 2.408290 3.082565 2.518219 2.961493 0.000000 4.907947 5.865913 4.343440 4.125213 3.003294 4.586116 5.888545 2.544779 1.528564 3.691373 3.911129 3.721195 0.000000 3.027421 1.370902 4.774641 4.327819 2.467452 3.864810 5.346494 3.095971 4.500380 1.487141 3.597966 3.409000 4.834900 0.000000 1.455847 3.794646 2.736138 3.967468 4.135540 5.345254 7.489930 3.743355 4.938476 4.786717 2.397782 4.260347 6.255401 4.159411 0.000000 2.451322 4.432953 3.271286 5.320585 5.076532 6.619724 8.736826 4.438595 5.619982 5.498203 3.154221 5.496377 6.877141 4.623812 1.520724 0.000000 3.487181 2.234476 5.070022 5.421125 3.533630 5.205578 6.670713 3.698312 5.077731 2.617060 4.035399 4.615842 5.403061 1.360252 4.402819 4.402322 0.000000 3.818241 5.553475 4.503208 6.482588 6.508573 7.825791 9.916344 5.931431 7.062749 6.925421 4.565557 6.778308 8.374121 5.963617 2.534240 1.540555 5.700327 0.000000 4.845374 4.243104 6.114330 2.912251 3.588518 1.387128 2.259004 4.863186 5.518118 4.030104 5.199796 2.491845 5.930117 4.704656 5.685647 7.067335 6.047790 8.080790 0.000000 5.373049 4.553794 6.357705 3.463116 3.056134 1.376683 1.310068 4.421124 4.784210 3.189179 5.376124 2.525310 4.620046 4.396554 6.592570 7.776574 5.704800 9.051056 2.219608 0.000000 3.716494 2.235677 5.577529 6.026062 4.501117 5.879825 7.364658 4.688454 6.167744 3.718402 4.613811 5.352025 6.688781 2.241770 4.190335 4.010763 1.435772 5.027955 6.458149 6.540753 0.000000 3.415103 1.367013 5.571431 5.414603 4.241296 5.136290 6.596661 4.721539 6.246901 3.591533 4.536649 4.780254 6.870209 2.203134 3.802201 4.035088 2.235108 4.944565 5.475789 5.917709 1.358147 0.000000 6.110921 5.093993 7.371940 4.119960 4.523429 2.190002 1.386249 5.895987 6.434533 4.704669 6.429278 3.570472 6.576494 5.493091 7.004645 8.347825 6.845194 9.374818 1.364054 2.151119 7.307058 6.339233 0.000000 4.373275 5.375807 5.588327 6.916336 6.947506 7.944510 9.886162 6.667463 7.947774 7.186836 5.407014 7.113330 9.193915 6.081638 3.106268 2.536622 5.874677 1.503296 7.996590 9.172217 4.911166 4.582303 9.220985 0.000000 5.075718 5.996087 6.295919 7.216707 7.582735 8.236226 10.100716 7.437110 8.680538 7.907498 6.139582 7.524624 9.973368 6.884729 3.743052 3.597738 6.866749 2.521260 8.070420 9.517536 5.886666 5.308009 9.274675 1.332305 0.000000 2.714774 3.803207 2.924187 3.764589 2.060845 4.431295 6.260619 1.094089 2.145883 2.457810 2.091266 3.276921 2.751910 2.771046 4.040584 4.394433 3.017616 5.933717 5.617174 4.993937 4.147697 4.480254 6.575955 6.685624 7.605947 0.000000 3.934345 5.701417 2.984359 2.589835 2.784313 4.036035 5.792708 2.156219 1.092507 4.130472 2.822248 2.855823 2.169442 5.078091 5.057775 5.953483 5.827212 7.301748 5.123917 4.603018 6.814993 6.701261 6.056871 8.151930 8.738795 3.048527 0.000000 3.983904 5.972475 2.581571 3.934854 3.414277 5.331939 7.146366 2.132118 1.092162 4.455467 2.694963 4.039052 2.162052 5.120307 5.036951 5.494013 5.466612 6.888770 6.500619 5.871831 6.502893 6.723638 7.477563 7.940152 8.740361 2.460649 1.754247 0.000000 4.113708 3.329938 5.060276 4.353613 2.098581 3.695191 4.850217 2.721736 3.536475 1.090199 3.995392 3.288184 3.231775 2.115754 5.517134 6.050765 2.798910 7.536095 4.936300 3.697639 4.130816 4.315283 5.482647 7.915220 8.738594 2.357808 4.237275 4.296273 0.000000 4.180149 2.645284 5.593179 3.868450 2.111166 2.449824 3.407908 3.429376 4.380161 1.086311 4.420118 2.657336 4.296360 2.114827 5.479617 6.319067 3.341992 7.672511 3.469778 2.458503 4.274016 3.917867 3.896492 7.777759 8.379256 3.513016 4.719847 5.317379 1.758683 0.000000 5.812873 6.939197 4.930453 4.776615 4.006411 5.350624 6.499759 3.490422 2.166542 4.759849 4.709468 4.539432 1.093317 5.927541 7.095193 7.714982 6.476179 9.179104 6.650687 5.297208 7.762359 7.949920 7.232818 10.077341 10.835569 3.748024 2.502114 2.498809 4.280389 5.294783 0.000000 5.116097 5.855395 4.670713 4.899774 3.362224 5.207351 6.461879 2.809050 2.180353 3.677039 4.195080 4.360123 1.094974 4.662818 6.467729 6.878791 4.991053 8.404406 6.581486 5.186233 6.349390 6.734232 7.207353 9.235392 10.127474 2.567567 3.084653 2.520378 2.961731 4.386727 1.767488 0.000000 5.081510 5.571907 4.915694 3.896909 2.708710 3.850560 4.897362 2.828114 2.183035 3.260901 4.284484 3.281828 1.093590 4.609227 6.490520 7.260448 5.380980 8.756416 5.209512 3.661156 6.667782 6.708814 5.698992 9.425776 10.132886 3.137626 2.537772 3.080754 2.858802 3.619180 1.764175 1.771086 0.000000 2.016042 3.441033 3.723512 4.163559 4.408114 5.215449 7.240137 4.362729 5.652038 4.897684 3.207767 4.369885 6.885065 4.154310 1.089372 2.173878 4.510264 2.787672 5.326483 6.492151 4.062764 3.366398 6.611273 2.790384 3.193244 4.681561 5.711384 5.900618 5.762694 5.417377 7.775219 7.120461 6.968358 0.000000 2.085739 4.705801 2.502248 3.859975 4.545736 5.594679 7.774367 4.044385 4.978759 5.450066 2.569032 4.452781 6.415334 5.042238 1.091710 2.177633 5.386275 2.840268 5.867155 6.893272 5.269591 4.844368 7.225611 3.572871 3.970439 4.533648 4.905633 4.997843 6.170478 6.117390 7.136222 6.763277 6.703385 1.777098 0.000000 2.736639 5.070483 2.769732 5.463958 5.169927 6.951753 9.112891 4.243236 5.220213 5.703448 2.961915 5.696710 6.497545 4.992254 2.145105 1.093067 4.695207 2.166718 7.549813 8.054900 4.565252 4.798922 8.836229 3.464616 4.518475 4.139394 5.615959 4.898758 6.101786 6.628426 7.248070 6.460178 7.031458 3.064930 2.486248 0.000000 2.627165 3.872382 3.853667 5.636632 4.972145 6.597662 8.608925 4.462287 5.783212 5.094843 3.461746 5.573751 6.870705 4.012918 2.139770 1.094893 3.567345 2.173154 7.102665 7.653070 3.031721 3.262404 8.303322 2.741099 3.943334 4.201944 6.261196 5.734947 5.595742 5.914358 7.789215 6.734795 7.196017 2.516126 3.063261 1.765623 0.000000 4.090097 3.274668 5.273517 5.970093 3.927140 5.832561 7.243396 3.840233 5.027688 3.025175 4.352326 5.164538 5.176873 2.176708 5.054996 4.878169 1.079314 6.219767 6.817856 6.198069 2.261253 3.283181 7.573475 6.566993 7.652631 2.926207 5.918776 5.296302 2.805106 3.841495 6.199450 4.568910 5.276630 5.334044 5.982075 4.954640 4.049978 0.000000 4.133305 6.220801 4.439126 6.462119 6.835056 8.035191 10.168016 6.200179 7.180040 7.451432 4.721929 6.947882 8.587811 6.645264 2.749875 2.173664 6.526221 1.095622 8.226945 9.317722 5.964638 5.774279 9.560092 2.143442 2.654608 6.357174 7.280987 6.957213 8.091234 8.184584 9.310577 8.729810 9.001224 3.075347 2.614149 2.536409 3.077276 7.044978 0.000000 4.592713 6.248645 5.061321 7.377391 7.217153 8.715973 10.808016 6.516478 7.601192 7.550758 5.211553 7.625214 8.865838 6.527466 3.458207 2.147366 6.053431 1.096442 9.055667 9.892423 5.361119 5.516654 10.337129 2.128411 3.216967 6.372275 7.941280 7.310254 8.051883 8.363386 9.650065 8.788554 9.331831 3.808618 3.779658 2.413015 2.525197 6.431969 1.761138 0.000000 4.544356 4.251191 5.870931 2.840879 3.929143 2.155543 3.320212 5.030464 5.784974 4.506138 5.041100 2.773427 6.439978 4.927080 5.138624 6.580732 6.202803 7.445650 1.077015 3.243053 6.420466 5.335138 2.241264 7.294577 7.242634 5.829174 5.337318 6.670754 5.500128 4.116693 7.171494 7.102010 5.855340 4.678931 5.236735 7.137047 6.716951 7.051791 7.517065 8.468635 0.000000 5.578048 4.851701 6.355432 3.844924 2.972648 2.152083 2.137042 4.200458 4.377515 2.990848 5.396809 2.842143 3.905003 4.382778 6.915335 7.977885 5.581027 9.349173 3.248032 1.078741 6.607273 6.195556 3.205022 9.590756 10.060734 4.647756 4.344121 5.458742 3.179043 2.388845 4.548574 4.396515 2.864590 6.952699 7.246892 8.138457 7.805384 5.894081 9.654778 10.113328 4.222354 0.000000 4.463396 3.276164 6.181104 6.995191 5.506618 6.952621 8.432577 5.538514 6.984518 4.744875 5.344055 6.383010 7.522908 3.289083 4.700454 4.186633 2.260881 4.991885 7.504462 7.616842 1.079137 2.178113 8.358845 4.823135 5.887968 4.908135 7.680056 7.200310 5.053844 5.323811 8.575001 7.098673 7.586018 4.597526 5.783763 4.721195 3.108569 2.749533 6.021261 5.127037 7.416366 7.660871 0.000000 3.927121 2.079811 6.141168 5.848945 5.016345 5.579442 6.970028 5.545476 7.069232 4.487526 5.175439 5.332560 7.782922 3.198608 3.985689 4.258930 3.305751 4.867955 5.662266 6.441592 2.242802 1.078120 6.518576 4.192312 4.720311 5.421366 7.417930 7.548399 5.299248 4.679557 8.850135 7.721785 7.591444 3.291703 4.976781 5.179556 3.583830 4.338245 5.671598 5.500408 5.366305 6.862527 2.743261 0.000000 6.985957 5.845804 8.309314 5.035107 5.571811 3.245986 2.157296 6.938388 7.490537 5.701606 7.387353 4.589989 7.644845 6.383113 7.761875 9.125556 7.716089 10.051576 2.198916 3.174840 8.061180 7.005904 1.079023 9.777745 9.710879 7.619439 7.071309 8.524648 6.495030 4.851101 8.275640 8.281689 6.756122 7.265208 7.960131 9.681668 9.088800 8.492596 10.214768 11.043053 2.762440 4.191717 9.085271 7.052983 0.000000 4.591976 5.040188 6.047302 7.271085 6.989909 8.038015 9.881322 6.798469 8.174635 7.001483 5.702973 7.287725 9.301807 5.749121 3.561192 2.864958 5.390116 2.203998 8.132072 9.180301 4.257753 4.031433 9.283192 1.090195 2.092046 6.675277 8.487937 8.213742 7.689698 7.568709 10.244718 9.240363 9.491443 3.175900 4.263619 3.818393 2.629069 6.084105 3.093010 2.534583 7.516683 9.562701 4.015448 3.606288 9.839963 0.000000 5.766442 6.205796 7.200288 7.788790 8.113327 8.567776 10.283381 8.128846 9.436851 8.311119 6.925477 8.013204 10.668895 7.230022 4.545403 4.482217 7.234347 3.508698 8.276518 9.812574 6.130467 5.440071 9.394497 2.114696 1.085749 8.284435 9.492399 9.579387 9.184644 8.675977 11.570985 10.815047 10.743221 3.814642 4.859516 5.467088 4.651545 8.086396 3.737054 4.123243 7.436313 10.417471 6.096928 4.674497 9.733849 2.432526 0.000000 5.275700 6.582426 6.204358 7.142767 7.807492 8.379055 10.290335 7.596687 8.714838 8.317733 6.207912 7.620667 10.088147 7.438339 3.868938 3.903256 7.528037 2.788196 8.166428 9.711514 6.680151 6.065690 9.410339 2.114729 1.087254 7.886623 8.659373 8.735508 9.164750 8.796013 10.879897 10.335382 10.278750 3.433448 3.788594 4.690868 4.495651 8.296166 2.467832 3.540467 7.271689 10.282141 6.768151 5.535128 9.832050 3.072806 1.851037 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3049443 0.1497191 0.1370586 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= 1.06D-06 NBF= 1182 NBsUse= 1182 1.00D-06 EigRej= -1.00D+00 NBFU= 1182 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= 1295 1295 1295 1295 1295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1165.29479358185 -1165.36779412776 -0.073000545915 -1165.36781898425 -0.000024856488 -1165.36811450899 -0.000295524746 -1165.36815412566 -0.000039616664 -1165.36815987216 -0.000005746505 -1165.36816024388 -0.000000371718 -1165.36816028085 -0.000000036971 -1165.36816028337 -0.000000002521 -1165.36816028376 -0.000000000384 -1165.36816028387 -0.000000000111 -1165.36816028 11 1.160078820936e+03 -7.370847547614e+03 2.718349722882e+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. PT54786.900S Wed Jan 12 03:12:26 2022 GINC-DEPAZ07 PAULAPLA 12-Jan-2022 0 Single Point pefurazoate CONF264 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1165.3681603 RMSD=3.192e-09 Dipole=-2.4422799,-0.9660303,1.311304 Quadrupole=10.1413461,-5.8510233,-4.2903229,-11.3404171,3.8070316,-11.1405297 PG=C01 [X(C18H23N3O4)] 0 -0.1512937729 -1.2207967461 -0.5157677527 0 -0.4172969087 0.1334489432 2.1374329833 0 -0.5002562784 -1.430406716 -2.7328516824 0 1.641446247 0.9650442761 -1.5696200751 0 -0.3658171203 1.4800323971 -0.6276445705 0 1.6199751677 2.5760273529 0.0616073258 0 2.2104593043 4.5403800044 0.9093958184 0 -1.0652068929 0.6569378583 -1.6328667985 0 -1.1342355849 1.3417480187 -3.0028122603 0 -1.1365935266 1.8602656796 0.5822708373 0 -0.5183277238 -0.773317294 -1.7131038633 0 0.9732032167 1.6044122816 -0.7685524056 0 -1.8423185686 2.6951187363 -2.9435210147 0 -1.4581590948 0.6872123103 1.4379165859 0 0.3279437561 -2.5903867531 -0.3972616795 0 -0.8351099719 -3.5624069036 -0.274445214 0 -2.595480092 -0.0237434905 1.6644722644 0 -0.3523864731 -4.9969757315 0.0124359341 0 2.8577208079 2.3905430475 0.6596929385 0 1.2887874072 3.9013284042 0.232334858 0 -2.2399231013 -1.0918736909 2.555605877 0 -0.9116586374 -0.9535325663 2.8028676055 0 3.1912636785 3.6019591503 1.190600739 0 0.2718720991 -5.1427956296 1.3721915921 0 1.5296261287 -5.513064537 1.6088163913 0 -2.0853180184 0.5342775779 -1.2568889946 0 -0.1231361565 1.4535914341 -3.4012350814 0 -1.6676289019 0.6691906207 -3.6780723853 0 -2.0621734225 2.3383892431 0.2609725268 0 -0.5703891674 2.5862786687 1.158802206 0 -1.8871279214 3.1446103883 -3.9391576422 0 -2.8691080476 2.5920222165 -2.5774037744 0 -1.3179059906 3.3963920825 -2.2884286167 0 0.9381127095 -2.5756045238 0.5050728623 0 0.9628177633 -2.8217363155 -1.2547243322 0 -1.4138125735 -3.5499127341 -1.2016682619 0 -1.4934747595 -3.2218078187 0.5313709294 0 -3.566796071 0.1838460336 1.2421326399 0 0.3532454267 -5.3157529566 -0.7627106246 0 -1.2207060187 -5.6632419047 -0.0531082002 0 3.3485877828 1.4319185733 0.6526062688 0 0.3836775501 4.3212375911 -0.1777065435 0 -2.8871162246 -1.8586806767 2.9527025356 0 -0.2039059215 -1.5049070017 3.400709242 0 4.0725976047 3.8577501782 1.7581500971 0 -0.3786196381 -4.9060033605 2.2143998231 0 1.9187169659 -5.5956837829 2.6190805593 0 2.2147732227 -5.7493550372 0.7983462778