Gaussian 16 GINC-HIRUELA ALCAMI Optimization CONF84 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 77 77 582 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C16H20N2O3)] C1[X(C16H20N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.208,.6673,2.1221;1.3332,-2.1476,.6441;1.9572,-2.2166,-1.5001;-.9133,-.4653,-.3287;-1.0296,.9256,1.4186;-2.2651,-.5639,.1984;-3.307,-.1461,-.8641;-2.2916,.411,1.3729;-2.5115,-1.9736,.7365;-3.0954,1.2866,-1.3445;-3.3239,-1.099,-2.0527;-.2809,.3666,.3959;1.1121,.7674,.1644;2.0419,-.1489,-.3328;1.4762,2.1008,.318;2.7466,2.5519,-.0265;3.3037,.2989,-.6998;3.6527,1.6303,-.5424;1.753,-1.6017,-.4835;3.1268,3.9886,.158;.9779,-3.5298,.6035;-4.2812,-.1992,-.3662;-1.842,-2.2017,1.5672;-3.5377,-2.0762,1.0915;-2.3415,-2.7182,-.0394;-2.1409,1.4016,-1.8617;-3.8808,1.5637,-2.0494;-3.1302,2.0177,-.5341;-4.0608,-.7662,-2.7861;-3.5932,-2.1173,-1.7714;-2.3544,-1.1323,-2.5526;-.6892,1.5667,2.1221;.7476,2.8188,.6767;4.0296,-.4003,-1.0952;4.6451,1.9558,-.8301;2.2561,4.6427,.1229;3.609,4.1406,1.1262;3.8293,4.3176,-.6073;1.8396,-4.1555,.3684;.1867,-3.7194,-.1223;.6201,-3.7774,1.599; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460993/Gau-140002.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460993/" chk=opt-b3lyp-pople.chk #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 CONF84 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 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 -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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2111 1.3212 1.4277 1.2056 1.4543 1.2717 1.3636 1.3853 1.0108 1.5457 1.5266 1.5288 1.5259 1.5235 1.0954 1.091 1.0908 1.0888 1.0916 1.0912 1.0919 1.0916 1.0903 1.0913 1.4679 1.3969 1.3908 1.3883 1.4888 1.3915 1.084 1.3916 1.4975 1.3854 1.0826 1.0832 1.0896 1.0922 1.0897 1.0906 1.0903 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 117.0551 107.4604 108.8551 125.0518 125.9944 111.0462 104.5787 109.8703 110.1524 112.4881 108.377 112.1295 112.0089 105.903 110.0682 108.1755 108.3315 126.8456 128.6237 104.5196 111.2161 110.6692 110.7737 108.0492 107.6813 108.3298 111.6737 109.9992 112.9884 107.25 107.998 106.6465 109.9408 112.68 111.5115 106.9324 107.5343 108.0053 114.5759 124.1021 121.2774 120.5744 119.5229 119.6063 119.1724 123.1585 117.6675 121.497 119.7141 118.7446 118.1394 120.8143 121.0461 120.5942 119.8468 119.5485 120.9654 119.7309 119.3032 124.2464 112.2377 123.379 111.6627 110.7863 111.5159 107.3256 108.1335 107.2082 111.4077 111.5828 106.0541 109.2713 109.0921 109.3486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 35 -6.4085 177.7281 63.9547 -58.4784 -177.4641 119.7929 1.0093 -115.1185 -0.7602 -178.3516 179.3751 0.5135 2.8116 -176.05 0.1388 177.8053 176.6616 -5.6719 -59.2545 65.0727 -177.0293 56.118 -179.5549 -61.6568 177.1414 -58.5314 59.3666 -179.7452 -0.9113 60.8673 -120.2988 -62.5853 116.2486 62.6163 -177.2729 -57.1007 -173.1275 -53.0167 67.1555 -51.0926 69.0182 -170.8096 64.2211 -176.8175 -57.7689 -61.1776 57.7838 176.8324 -179.3656 -60.4042 58.6444 -179.2971 61.5332 -60.1218 -53.8296 -172.9993 65.3456 64.2622 -54.9075 -176.5626 -34.6902 139.0334 147.8727 -38.4036 171.9418 -8.5253 -1.7766 177.7563 -173.0844 4.4646 0.7007 178.2497 1.7541 -179.4289 -177.8043 1.0127 -54.3884 129.7064 125.151 -50.7542 0.4205 -179.3833 -177.1517 3.0445 -0.459 179.2774 179.3443 -0.9192 -26.215 93.3567 -147.3164 153.987 -86.4414 32.8855 -0.6344 179.628 -179.4549 0.8075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 916 603 1752.5516589045 41 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= 582 RedAO= T EigKep= 2.17D-06 NBF= 582 NBsUse= 578 1.00D-06 EigRej= 9.78D-07 NBFU= 578 Berny optimization. local minimum Step number 36 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00165 0.00189 0.00388 0.00429 0.00526 0.00627 0.00716 0.01279 0.01569 0.01750 0.01837 0.01915 0.02050 0.02212 0.02216 0.02239 0.02253 0.02302 0.02343 0.02677 0.02975 0.03184 0.03644 0.04630 0.05099 0.05122 0.05348 0.05446 0.05646 0.05667 0.05706 0.05720 0.06323 0.07098 0.07133 0.07303 0.09346 0.10177 0.10699 0.12649 0.13610 0.14317 0.15007 0.15732 0.15936 0.15972 0.15985 0.15998 0.15998 0.16000 0.16003 0.16005 0.16013 0.16025 0.16045 0.16060 0.16063 0.16087 0.16230 0.17751 0.18625 0.20443 0.21830 0.22438 0.23386 0.23619 0.23981 0.24596 0.24713 0.24800 0.24956 0.25203 0.26352 0.27759 0.29193 0.29872 0.30474 0.30715 0.31963 0.32893 0.33375 0.34210 0.34530 0.34566 0.34620 0.34636 0.34671 0.34698 0.34728 0.34742 0.34754 0.34828 0.34836 0.34884 0.34950 0.35126 0.35301 0.35539 0.35619 0.35677 0.36179 0.36582 0.38321 0.43010 0.43274 0.45684 0.45916 0.47017 0.47555 0.49124 0.50223 0.52542 0.59296 0.70525 0.93309 0.98074 -4.97426377e-10 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 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 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 2.30761 2.52825 2.73432 2.29720 2.78748 2.42051 2.58875 2.64880 1.91343 2.94069 2.90470 2.90601 2.90026 2.89610 2.07157 2.06469 2.06508 2.05960 2.06710 2.06641 2.06779 2.06752 2.06391 2.06669 2.78738 2.65715 2.64131 2.63682 2.82120 2.64231 2.05017 2.64329 2.84551 2.62901 2.04821 2.04997 2.06464 2.07103 2.06437 2.06203 2.06132 2.05543 2.03294 1.87591 1.90452 2.17551 2.20001 1.94985 1.82208 1.91067 1.91891 1.97054 1.88491 1.95011 1.96162 1.83378 1.92868 1.88870 1.89649 2.20949 2.24607 1.82749 1.92842 1.91890 1.92574 1.89574 1.88826 1.90617 1.93809 1.92035 1.95816 1.88141 1.88882 1.87422 1.91424 1.96153 1.93796 1.87493 1.88300 1.88945 1.99437 2.18246 2.10600 2.11202 2.08367 2.08412 2.08070 2.15081 2.05143 2.12257 2.08216 2.07779 2.06216 2.10709 2.11390 2.10570 2.08049 2.09680 2.11057 2.08798 2.08463 2.15812 1.96102 2.16226 1.94510 1.92600 1.94319 1.87618 1.89440 1.87631 1.92433 1.92086 1.83974 1.91975 1.92637 1.93152 -0.11564 3.08798 1.09339 -1.02745 -3.11077 2.09914 0.02615 -1.98816 -0.02728 -3.14022 3.12651 0.00169 0.06567 -3.05915 0.01668 3.13100 3.07610 -0.09276 -1.01749 1.16234 -3.06155 0.99698 -3.10637 -1.04708 3.10312 -1.00023 1.05907 -3.14058 -0.01624 1.04871 -2.11014 -1.10830 2.01604 1.07447 -3.11643 -1.01289 -3.02474 -0.93245 1.17108 -0.89931 1.19297 -2.98668 1.13086 -3.07080 -0.98540 -1.06717 1.01435 3.09975 3.14149 -1.06017 1.02523 -3.12664 1.07219 -1.04715 -0.93509 -3.01944 1.14441 1.13470 -0.94965 -3.06899 -0.68414 2.36874 2.48781 -0.74249 3.01989 -0.14649 -0.03297 3.08383 -3.04467 0.05715 0.00965 3.11147 0.03313 -3.12986 -3.08508 0.03512 -0.88138 2.32242 2.23581 -0.84357 0.01381 -3.11815 -3.08811 0.06312 -0.01397 3.12917 3.11795 -0.02210 -0.53399 1.54918 -2.65191 2.61752 -1.58250 0.49960 -0.00951 3.13053 -3.12951 0.01053 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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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-0.00012 -0.00010 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00016 0.00016 0.00016 0.00017 0.00017 0.00016 -0.00001 -0.00001 -0.00001 -0.00000 2.30760 2.52824 2.73431 2.29720 2.78748 2.42051 2.58876 2.64880 1.91343 2.94070 2.90470 2.90600 2.90025 2.89609 2.07157 2.06469 2.06508 2.05960 2.06710 2.06642 2.06779 2.06752 2.06391 2.06669 2.78738 2.65714 2.64132 2.63682 2.82121 2.64230 2.05017 2.64329 2.84551 2.62901 2.04821 2.04998 2.06464 2.07103 2.06437 2.06203 2.06132 2.05543 2.03294 1.87591 1.90452 2.17552 2.20001 1.94986 1.82208 1.91066 1.91891 1.97054 1.88490 1.95010 1.96161 1.83377 1.92868 1.88870 1.89649 2.20949 2.24607 1.82748 1.92842 1.91890 1.92574 1.89574 1.88826 1.90617 1.93809 1.92036 1.95816 1.88140 1.88882 1.87422 1.91423 1.96153 1.93796 1.87493 1.88300 1.88945 1.99437 2.18247 2.10600 2.11203 2.08367 2.08412 2.08070 2.15082 2.05142 2.12257 2.08216 2.07778 2.06216 2.10709 2.11389 2.10570 2.08049 2.09679 2.11057 2.08798 2.08463 2.15812 1.96103 2.16225 1.94510 1.92600 1.94319 1.87618 1.89441 1.87631 1.92434 1.92086 1.83975 1.91974 1.92637 1.93151 -0.11562 3.08802 1.09323 -1.02760 -3.11092 2.09916 0.02617 -1.98813 -0.02729 -3.14027 3.12651 0.00169 0.06570 -3.05912 0.01669 3.13104 3.07608 -0.09275 -1.01760 1.16224 -3.06165 0.99688 -3.10646 -1.04717 3.10302 -1.00033 1.05896 -3.14059 -0.01625 1.04869 -2.11016 -1.10832 2.01602 1.07446 -3.11644 -1.01290 -3.02474 -0.93246 1.17108 -0.89932 1.19297 -2.98668 1.13077 -3.07089 -0.98549 -1.06726 1.01427 3.09966 3.14139 -1.06027 1.02513 -3.12673 1.07210 -1.04723 -0.93518 -3.01953 1.14432 1.13462 -0.94973 -3.06907 -0.68394 2.36898 2.48798 -0.74229 3.01992 -0.14644 -0.03297 3.08385 -3.04472 0.05712 0.00964 3.11147 0.03314 -3.12985 -3.08509 0.03511 -0.88152 2.32230 2.23569 -0.84368 0.01382 -3.11813 -3.08811 0.06312 -0.01398 3.12916 3.11794 -0.02211 -0.53383 1.54934 -2.65175 2.61769 -1.58233 0.49977 -0.00952 3.13053 -3.12952 0.01053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001069 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.375757e-10 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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2211 1.3379 1.4469 1.2156 1.4751 1.2809 1.3699 1.4017 1.0125 1.5561 1.5371 1.5378 1.5348 1.5325 1.0962 1.0926 1.0928 1.0899 1.0939 1.0935 1.0942 1.0941 1.0922 1.0936 1.475 1.4061 1.3977 1.3953 1.4929 1.3982 1.0849 1.3988 1.5058 1.3912 1.0839 1.0848 1.0926 1.0959 1.0924 1.0912 1.0908 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.4787 107.4818 109.1212 124.6477 126.0513 111.718 104.3973 109.4732 109.9454 112.9036 107.9974 111.7329 112.3923 105.0678 110.505 108.2145 108.6608 126.5944 128.6904 104.7072 110.4904 109.9446 110.3366 108.618 108.1893 109.2157 111.0443 110.0282 112.1946 107.7967 108.2212 107.3848 109.6776 112.3873 111.037 107.4258 107.8882 108.2575 114.2687 125.0459 120.665 121.0099 119.3857 119.4111 119.2152 123.2323 117.538 121.614 119.2988 119.0486 118.1531 120.7271 121.1174 120.6476 119.2034 120.1376 120.9266 119.6326 119.4407 123.6513 112.3582 123.8883 111.4459 110.3519 111.3367 107.4973 108.5414 107.5047 110.2558 110.0572 105.4096 109.9935 110.3731 110.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 -6.6259 176.9284 62.6465 -58.8683 -178.2339 120.2717 1.4985 -113.9129 -1.5628 -179.9213 179.1359 0.0969 3.7628 -175.2763 0.9556 179.3933 176.2475 -5.3148 -58.2981 66.5972 -175.4138 57.1227 -177.9819 -59.993 177.7959 -57.3088 60.6802 -179.942 -0.9305 60.0865 -120.902 -63.5009 115.5106 61.5627 -178.5583 -58.0345 -173.3047 -53.4257 67.0981 -51.5269 68.3521 -171.124 64.7936 -175.9438 -56.4592 -61.1446 58.1181 177.6027 179.994 -60.7433 58.7413 -179.1435 61.4322 -59.997 -53.5766 -173.0009 65.5699 65.0134 -54.4109 -175.8401 -39.1985 135.7187 142.5412 -42.5416 173.0268 -8.3935 -1.8892 176.6906 -174.4466 3.2747 0.5527 178.2741 1.8982 -179.3275 -176.762 2.0123 -50.4994 133.0648 128.1026 -48.3332 0.7913 -178.6569 -176.9356 3.6163 -0.8006 179.2881 178.6453 -1.266 -30.5956 88.7612 -151.9432 149.9727 -90.6704 28.6252 -0.5451 179.3663 -179.308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0456274957 PCM SMD-Coulomb. 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8.523893 8.777692 0.000000 5.951157 2.089518 2.692250 3.479766 5.007836 4.029123 5.136118 5.016425 3.301752 6.194676 4.944657 4.135052 4.582732 4.025906 5.977744 6.782279 5.126638 6.399888 2.657030 8.269236 1.090803 5.756533 2.945142 4.223216 2.752561 5.973735 7.056784 6.664783 5.993987 4.591193 4.539961 5.750484 6.604322 5.173367 7.268509 8.635182 8.658504 8.857421 1.787303 0.000000 5.721794 2.028074 3.727532 4.141910 4.880659 4.479577 5.869910 4.973609 3.604505 6.926969 6.068737 4.376365 4.796925 4.378203 6.092468 6.908139 5.448450 6.612986 3.237957 8.325354 1.087689 6.309195 2.744394 4.371061 3.523212 6.836015 7.887487 7.145431 7.156034 5.708817 5.860556 5.390654 6.660949 5.562333 7.478494 8.750790 8.491015 9.021202 1.788885 1.791769 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8403,-1.7194,-2.0102;.565,2.3839,-.8913;1.3241,2.9513,1.1513;-.9929,.1637,.4039;-.6794,-1.2548,-1.3196;-2.328,-.185,-.1172;-3.2036,-.8831,.9634;-2.0451,-1.1589,-1.2722;-2.9924,1.0706,-.7062;-2.5401,-2.1614,1.4936;-3.5615,.0557,2.1207;-.1272,-.4455,-.3172;1.3341,-.3695,-.1317;1.9585,.8423,.2133;2.0955,-1.5398,-.1964;3.4651,-1.5398,.0851;3.3191,.8434,.5229;4.063,-.3302,.4542;1.2439,2.1528,.2382;4.2722,-2.8066,-.0199;-.2176,3.6,-.9363;-4.1262,-1.1662,.4433;-2.4024,1.4605,-1.5391;-3.9929,.8263,-1.0717;-3.0678,1.8502,.0516;-1.611,-1.9311,2.023;-3.2086,-2.6667,2.1961;-2.3107,-2.8708,.6927;-4.1625,-.4827,2.8595;-4.1442,.9187,1.7913;-2.6611,.4215,2.6223;-.1626,-1.771,-2.0208;1.6068,-2.4786,-.4351;3.7977,1.7757,.7995;5.1217,-.305,.6891;3.6658,-3.6866,.2072;4.6607,-2.9278,-1.0375;5.1281,-2.79,.6588;.4333,4.4716,-.8499;-.9525,3.602,-.1301;-.7111,3.5905,-1.9055; 0.4208436 0.2392521 0.1868232 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 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= 582 RedAO= T EigKep= 1.08D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 8.18D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 1.66295048e+00 -6.68553475e-01 -7.51519731e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 7 7 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 -0.011886760 0.003857505 0.009945168 -0.002969450 0.000523538 0.011619429 0.002431248 -0.010218545 -0.014274785 0.001873048 -0.007238389 -0.009773892 0.000191571 0.006372032 0.007005798 -0.006160022 -0.003282019 0.000303102 -0.004135002 0.000474921 -0.001195743 0.003114304 -0.002979771 -0.003734587 -0.001099707 -0.006177750 0.002122259 -0.000399813 0.004982208 -0.001571042 -0.001172951 -0.003625649 -0.004000371 0.012401732 0.003217879 -0.001593182 -0.003303839 0.000139799 0.001667743 0.000740392 -0.002372956 -0.001183527 -0.002157513 0.004147387 0.001909584 0.000329519 0.002472248 0.000515989 0.004682974 -0.002052402 -0.001507573 0.004540373 0.000769422 -0.001740750 0.002641058 0.012169042 0.001416873 0.000652085 0.003679866 -0.000039735 -0.003616041 -0.012252380 0.001982468 -0.000122055 0.000125202 0.001314171 0.001500285 0.000763968 0.000932391 -0.001579784 0.001168864 0.000582101 0.000793947 0.000089478 -0.001211605 0.001721842 -0.000669102 -0.000364652 -0.001423022 0.000059578 -0.001254908 0.000286394 0.000209517 0.002189912 -0.001315079 0.000971285 -0.000963405 -0.000228793 -0.001241646 0.000714035 0.001595417 0.000305107 -0.000151299 -0.000151511 0.001027742 0.001217179 -0.000834099 0.000065670 0.000016608 -0.000181808 -0.001503197 -0.000410996 0.001101251 0.000565008 -0.000213851 -0.001831010 0.000956070 0.000015479 0.001099000 -0.000081979 0.002294821 0.001496814 0.000231429 -0.001522268 0.001899323 0.001149268 -0.001144516 -0.000221597 0.002290134 -0.001741308 -0.000302723 0.000911617 0.001828884 0.014274785 0.003868646 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -957.295915444260 -957.295917809895 -0.000002365634 -957.295917823690 -0.000000013795 -957.295917836548 -0.000000012858 -957.295917838020 -0.000000001472 -957.295917838237 -0.000000000218 -957.295917838297 -0.000000000060 -957.295917838183 0.000000000114 -957.295917838 8 9.532052427457e+02 -5.711352484227e+03 2.060775180732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549008372 LenY= 7548644160 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) PT95228S 2024-08-22T17:28:45.000 Mulliken charges: 1 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.465970 0.054559 -0.311536 0.245292 -0.170684 0.259432 0.037935 0.134523 -0.546316 -0.490461 -0.623061 -0.320308 0.324696 0.408610 -0.344900 -0.028476 -0.015261 -0.498796 -0.518364 -0.479138 -0.198852 0.171293 0.175815 0.182096 0.181929 0.161078 0.156668 0.146522 0.154204 0.152020 0.162454 0.375263 0.158216 0.167612 0.161098 0.161142 0.189179 0.162941 0.176855 0.177118 0.173570 -0.00000 -19.17716 -19.12378 -19.11801 -14.36552 -14.30523 -10.31684 -10.29010 -10.26513 -10.21943 -10.21904 -10.21073 -10.20508 -10.19906 -10.19111 -10.18955 -10.18468 -10.17909 -10.16644 -10.16343 -10.15177 -10.15027 -1.11933 -1.06848 -1.03149 -1.00613 -0.89105 -0.88428 -0.81783 -0.79861 -0.77863 -0.74403 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0.93347 0.93883 0.95539 0.95945 0.96941 0.98846 0.99020 1.00191 1.00551 1.01187 1.01994 1.02435 1.03906 1.04811 1.05419 1.06916 1.07978 1.09123 1.10240 1.10448 1.12437 1.12866 1.13980 1.15817 1.16306 1.16671 1.18446 1.19579 1.20434 1.20675 1.21766 1.22327 1.22827 1.25126 1.25657 1.27248 1.28147 1.29785 1.30290 1.31659 1.33162 1.34871 1.35839 1.36435 1.36974 1.37995 1.38410 1.39738 1.42162 1.43156 1.44834 1.45326 1.46722 1.47949 1.48539 1.49150 1.49728 1.50334 1.51518 1.51574 1.53255 1.53870 1.54689 1.55531 1.55646 1.56175 1.56465 1.57232 1.57502 1.58614 1.59659 1.59932 1.60431 1.61158 1.61255 1.62131 1.63515 1.64038 1.65226 1.65930 1.66414 1.67031 1.67543 1.68178 1.69285 1.70166 1.70849 1.71576 1.72030 1.73580 1.74300 1.75570 1.75718 1.77029 1.77189 1.77777 1.79443 1.79671 1.79702 1.82408 1.82934 1.83528 1.83610 1.84200 1.85684 1.86368 1.87867 1.89239 1.90147 1.90616 1.91935 1.93644 1.94160 1.95061 1.96249 1.97849 1.98570 1.99199 2.00056 2.02204 2.02773 2.05069 2.05580 2.07066 2.07353 2.08076 2.08367 2.08792 2.11420 2.13344 2.13829 2.15383 2.17134 2.17400 2.19700 2.20441 2.21547 2.23235 2.24244 2.26673 2.27454 2.29101 2.31057 2.32408 2.33544 2.34737 2.36405 2.37595 2.39210 2.41072 2.41185 2.41947 2.43590 2.44806 2.45198 2.47911 2.48695 2.50472 2.51727 2.52200 2.53500 2.53706 2.54086 2.55035 2.56211 2.56488 2.57629 2.58404 2.59093 2.59563 2.60812 2.60953 2.61692 2.62574 2.64497 2.65318 2.65772 2.66925 2.67237 2.69559 2.70248 2.71691 2.72137 2.73320 2.73763 2.74756 2.76115 2.77588 2.79234 2.79781 2.81230 2.82587 2.83541 2.84073 2.84622 2.85330 2.85634 2.87341 2.88217 2.89315 2.89491 2.89846 2.90754 2.91889 2.93122 2.94563 2.95286 2.95701 2.97810 2.99400 3.00415 3.02139 3.04203 3.04750 3.06242 3.07187 3.09195 3.10457 3.12323 3.15163 3.18146 3.18439 3.20536 3.23252 3.24431 3.25951 3.26551 3.27824 3.35520 3.35724 3.36810 3.37833 3.40473 3.43919 3.47993 3.52403 3.53930 3.56724 3.59279 3.60332 3.64413 3.66603 3.68803 3.75530 3.79211 3.80374 3.80535 3.81333 3.81428 3.82554 3.83395 3.83509 3.85923 3.86059 3.86942 3.95707 3.97190 4.04363 4.05035 4.06169 4.11910 4.12147 4.18007 4.19342 4.24596 4.30387 4.31887 4.34908 4.36848 4.59487 4.80733 4.84930 4.89792 5.09770 5.11401 5.12878 5.17938 5.22399 5.27573 5.40815 5.61382 5.80732 5.87323 23.59246 23.80149 23.83978 23.84534 23.89620 23.92200 23.93051 23.94643 23.95148 23.97629 23.98528 23.99401 24.01670 24.05669 24.08444 24.16649 35.57951 35.74290 49.89983 50.00916 50.05213 1-A. Mulliken charges: 1 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.465280 0.036193 -0.319642 0.238907 -0.181031 0.251442 0.052921 0.144590 -0.514093 -0.494173 -0.643306 -0.282314 0.599861 0.721930 -0.110838 -0.046840 -0.652740 -0.742009 -0.496668 -0.485084 -0.193472 0.172391 0.176409 0.183010 0.184044 0.160531 0.158033 0.146812 0.155580 0.154320 0.162969 0.378789 0.163999 0.171818 0.163641 0.164291 0.190664 0.162808 0.177668 0.178020 0.175848 -0.00000 1.63832803e+00 -7.42562274e-01 -6.98495942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1642 -1.8874 -1.7754 4.9046 -114.8611 -120.6756 -135.2105 -20.5488 -11.4605 -12.8992 8.7213 2.9068 -11.6281 -20.5488 -11.4605 -12.8992 97.2598 14.1133 -10.0311 12.8700 10.5586 43.6351 11.5653 3.3707 -33.0422 23.2485 -4714.3528 -2401.8377 -995.7802 -151.2193 -46.3771 -128.4554 -123.1670 -54.2468 -34.9131 -1248.5923 -1102.3327 -614.0855 -81.9164 -66.9158 -59.8929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -957.2959178 7.364E-9 2.235E-6 -2.3381576,12.606407,-10.2682493,12.5193976,11.6904572,-5.5125657 C01 [X(C16H20N2O3)] 1.342051 1.1835883 0.7221023 0.000000723 0.000001221 0.000001310 -0.000003001 -0.000002212 -0.000001461 -0.000002157 0.000000099 -0.000000361 0.000001625 -0.000000250 -0.000000229 -0.000003279 0.000004332 0.000002489 0.000000565 -0.000003121 0.000002242 -0.000003474 0.000005829 -0.000004020 0.000000285 0.000000342 0.000000033 -0.000000388 0.000004062 -0.000001310 0.000000666 -0.000000422 0.000002850 -0.000001198 0.000004232 0.000002636 0.000000406 -0.000000468 -0.000001680 0.000004146 -0.000004215 -0.000001911 -0.000000420 0.000001935 0.000000643 -0.000000378 -0.000001153 0.000000933 0.000001376 0.000000630 0.000001554 -0.000000352 -0.000001989 -0.000001279 0.000001488 -0.000004199 -0.000000469 -0.000001022 -0.000003309 -0.000003813 0.000002145 -0.000005648 -0.000000148 -0.000000978 0.000000244 -0.000002177 0.000000488 0.000002524 0.000002004 -0.000001260 0.000000194 -0.000000277 -0.000001442 0.000001059 0.000000141 -0.000002106 0.000001498 -0.000000856 0.000000429 0.000002715 0.000001568 0.000000532 0.000004019 0.000001751 0.000001078 0.000002384 0.000002009 -0.000001552 0.000004220 0.000000956 -0.000001700 0.000003059 0.000000031 -0.000001222 0.000002972 -0.000000155 0.000004813 -0.000002572 0.000001046 0.000002357 -0.000001021 0.000001299 -0.000000365 -0.000002420 -0.000001599 0.000001084 -0.000003117 -0.000000756 0.000003285 -0.000001359 0.000002112 0.000003398 -0.000003097 0.000001441 0.000003180 -0.000002333 0.000000952 -0.000003027 -0.000002310 -0.000003098 -0.000002924 -0.000000434 -0.000002137 -0.000001824 -0.000001921 -0.000002264 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.174,.5876,2.1585;1.3153,-2.1299,.6936;2.1362,-2.2962,-1.3966;-.9175,-.4503,-.4141;-1.006,.884,1.4006;-2.273,-.581,.1528;-3.3664,-.1347,-.8606;-2.2708,.3585,1.3693;-2.4795,-2.0173,.662;-3.1658,1.3192,-1.3095;-3.451,-1.0649,-2.0756;-.2639,.3582,.334;1.1372,.7662,.1192;2.1013,-.1576,-.3216;1.4879,2.1125,.2542;2.7742,2.5688,-.0494;3.3783,.2966,-.6532;3.7115,1.6401,-.5136;1.841,-1.6238,-.4278;3.1391,4.0184,.132;.9633,-3.5331,.665;-4.3103,-.195,-.3063;-1.7643,-2.2484,1.455;-3.4908,-2.1297,1.0605;-2.3318,-2.7313,-.1481;-2.2329,1.4322,-1.8694;-3.987,1.6261,-1.9629;-3.1436,2.0135,-.4641;-4.2203,-.7027,-2.7641;-3.7152,-2.0878,-1.7988;-2.5011,-1.0909,-2.617;-.6539,1.494,2.128;.7352,2.8284,.5673;4.1179,-.414,-1.0034;4.7133,1.9701,-.7673;2.2756,4.67,-.0217;3.5077,4.1943,1.149;3.9288,4.3192,-.5603;1.8541,-4.1429,.506;.2368,-3.7204,-.1269;.5303,-3.7424,1.6406; Gaussian 16 GINC-HIRUELA ALCAMI Optimization CONF84 octanol EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.174,.5876,2.1585;1.3153,-2.1299,.6936;2.1362,-2.2962,-1.3966;-.9175,-.4503,-.4141;-1.006,.884,1.4006;-2.273,-.581,.1528;-3.3664,-.1347,-.8606;-2.2708,.3585,1.3693;-2.4795,-2.0173,.662;-3.1658,1.3192,-1.3095;-3.451,-1.0649,-2.0756;-.2639,.3582,.334;1.1372,.7662,.1192;2.1013,-.1576,-.3216;1.4879,2.1125,.2542;2.7742,2.5688,-.0494;3.3783,.2966,-.6532;3.7115,1.6401,-.5136;1.841,-1.6238,-.4278;3.1391,4.0184,.132;.9633,-3.5331,.665;-4.3103,-.195,-.3063;-1.7643,-2.2484,1.455;-3.4908,-2.1297,1.0605;-2.3318,-2.7313,-.1481;-2.2329,1.4322,-1.8694;-3.987,1.6261,-1.9629;-3.1436,2.0135,-.4641;-4.2203,-.7027,-2.7641;-3.7152,-2.0878,-1.7988;-2.5011,-1.0909,-2.617;-.6539,1.494,2.128;.7352,2.8284,.5673;4.1179,-.414,-1.0034;4.7133,1.9701,-.7673;2.2756,4.67,-.0217;3.5077,4.1943,1.149;3.9288,4.3192,-.5603;1.8541,-4.1429,.506;.2368,-3.7204,-.1269;.5303,-3.7424,1.6406; Optimization CONF84 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 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 5.6000000 5.6000000 5.6000000 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 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: "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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2211 1.3379 1.4469 1.2156 1.4751 1.2809 1.3699 1.4017 1.0125 1.5561 1.5371 1.5378 1.5348 1.5325 1.0962 1.0926 1.0928 1.0899 1.0939 1.0935 1.0942 1.0941 1.0922 1.0936 1.475 1.4061 1.3977 1.3953 1.4929 1.3982 1.0849 1.3988 1.5058 1.3912 1.0839 1.0848 1.0926 1.0959 1.0924 1.0912 1.0908 1.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.4787 107.4818 109.1212 124.6477 126.0513 111.718 104.3973 109.4732 109.9454 112.9036 107.9974 111.7329 112.3923 105.0678 110.505 108.2145 108.6608 126.5944 128.6904 104.7072 110.4904 109.9446 110.3366 108.618 108.1893 109.2157 111.0443 110.0282 112.1946 107.7967 108.2212 107.3848 109.6776 112.3873 111.037 107.4258 107.8882 108.2575 114.2687 125.0459 120.665 121.0099 119.3857 119.4111 119.2152 123.2323 117.538 121.614 119.2988 119.0486 118.1531 120.7271 121.1174 120.6476 119.2034 120.1376 120.9266 119.6326 119.4407 123.6513 112.3582 123.8883 111.4459 110.3519 111.3367 107.4973 108.5414 107.5047 110.2558 110.0572 105.4096 109.9935 110.3731 110.6678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 35 -6.6259 176.9284 62.6465 -58.8683 -178.2339 120.2717 1.4985 -113.9129 -1.5628 -179.9213 179.1359 0.0969 3.7628 -175.2763 0.9556 179.3933 176.2475 -5.3148 -58.2981 66.5972 -175.4138 57.1227 -177.9819 -59.993 177.7959 -57.3088 60.6802 -179.942 -0.9305 60.0865 -120.902 -63.5009 115.5106 61.5627 -178.5583 -58.0345 -173.3047 -53.4257 67.0981 -51.5269 68.3521 -171.124 64.7936 -175.9438 -56.4592 -61.1446 58.1181 177.6027 179.994 -60.7433 58.7413 -179.1435 61.4322 -59.997 -53.5766 -173.0009 65.5699 65.0134 -54.4109 -175.8401 -39.1985 135.7187 142.5412 -42.5416 173.0268 -8.3935 -1.8892 176.6906 -174.4466 3.2747 0.5527 178.2741 1.8982 -179.3275 -176.762 2.0123 -50.4994 133.0648 128.1026 -48.3332 0.7913 -178.6569 -176.9356 3.6163 -0.8006 179.2881 178.6453 -1.266 -30.5956 88.7612 -151.9432 149.9727 -90.6704 28.6252 -0.5451 179.3663 -179.308 0.6035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00175 0.00240 0.00290 0.00317 0.00343 0.00441 0.00603 0.00796 0.00822 0.01626 0.01672 0.01856 0.01985 0.02117 0.02166 0.02253 0.02511 0.02546 0.02689 0.02795 0.03041 0.03605 0.03711 0.04236 0.04391 0.04459 0.04498 0.04539 0.04545 0.04585 0.04753 0.04899 0.05549 0.05794 0.06370 0.06990 0.08191 0.08288 0.08466 0.09977 0.11535 0.11573 0.11884 0.12114 0.12155 0.12190 0.12237 0.12538 0.12780 0.13991 0.14073 0.14473 0.14534 0.14850 0.14910 0.15273 0.15516 0.16686 0.17381 0.18030 0.18141 0.18419 0.18676 0.19051 0.19218 0.19287 0.19388 0.19916 0.20053 0.21092 0.21976 0.23783 0.23916 0.24336 0.26318 0.26613 0.27070 0.28857 0.29310 0.30977 0.31303 0.32529 0.32880 0.32910 0.33054 0.33112 0.33156 0.33258 0.33413 0.33504 0.33602 0.33661 0.33869 0.33940 0.34073 0.34163 0.34264 0.34332 0.34730 0.34826 0.35581 0.35638 0.35828 0.36030 0.36362 0.40159 0.41667 0.44559 0.45307 0.45819 0.45997 0.49422 0.51409 0.61262 0.77802 0.81094 Angle between quadratic step and forces= 74.02 degrees. 1 2 0.00017285 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 2.30761 2.52825 2.73432 2.29720 2.78748 2.42051 2.58875 2.64880 1.91343 2.94069 2.90470 2.90601 2.90026 2.89610 2.07157 2.06469 2.06508 2.05960 2.06710 2.06641 2.06779 2.06752 2.06391 2.06669 2.78738 2.65715 2.64131 2.63682 2.82120 2.64231 2.05017 2.64329 2.84551 2.62901 2.04821 2.04997 2.06464 2.07103 2.06437 2.06203 2.06132 2.05543 2.03294 1.87591 1.90452 2.17551 2.20001 1.94985 1.82208 1.91067 1.91891 1.97054 1.88491 1.95011 1.96162 1.83378 1.92868 1.88870 1.89649 2.20949 2.24607 1.82749 1.92842 1.91890 1.92574 1.89574 1.88826 1.90617 1.93809 1.92035 1.95816 1.88141 1.88882 1.87422 1.91424 1.96153 1.93796 1.87493 1.88300 1.88945 1.99437 2.18246 2.10600 2.11202 2.08367 2.08412 2.08070 2.15081 2.05143 2.12257 2.08216 2.07779 2.06216 2.10709 2.11390 2.10570 2.08049 2.09680 2.11057 2.08798 2.08463 2.15812 1.96102 2.16226 1.94510 1.92600 1.94319 1.87618 1.89440 1.87631 1.92433 1.92086 1.83974 1.91975 1.92637 1.93152 -0.11564 3.08798 1.09339 -1.02745 -3.11077 2.09914 0.02615 -1.98816 -0.02728 -3.14022 3.12651 0.00169 0.06567 -3.05915 0.01668 3.13100 3.07610 -0.09276 -1.01749 1.16234 -3.06155 0.99698 -3.10637 -1.04708 3.10312 -1.00023 1.05907 -3.14058 -0.01624 1.04871 -2.11014 -1.10830 2.01604 1.07447 -3.11643 -1.01289 -3.02474 -0.93245 1.17108 -0.89931 1.19297 -2.98668 1.13086 -3.07080 -0.98540 -1.06717 1.01435 3.09975 3.14149 -1.06017 1.02523 -3.12664 1.07219 -1.04715 -0.93509 -3.01944 1.14441 1.13470 -0.94965 -3.06899 -0.68414 2.36874 2.48781 -0.74249 3.01989 -0.14649 -0.03297 3.08383 -3.04467 0.05715 0.00965 3.11147 0.03313 -3.12986 -3.08508 0.03512 -0.88138 2.32242 2.23581 -0.84357 0.01381 -3.11815 -3.08811 0.06312 -0.01397 3.12917 3.11795 -0.02210 -0.53399 1.54918 -2.65191 2.61752 -1.58250 0.49960 -0.00951 3.13053 -3.12951 0.01053 0.00000 0.00000 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0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00016 -0.00016 -0.00015 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00020 0.00020 0.00005 0.00005 -0.00020 -0.00019 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00016 0.00018 0.00015 0.00018 0.00002 0.00004 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00011 -0.00010 -0.00010 -0.00008 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00017 0.00016 0.00016 0.00017 0.00017 0.00016 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00016 -0.00016 -0.00015 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00020 0.00020 0.00005 0.00005 -0.00020 -0.00019 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 0.00016 0.00018 0.00015 0.00018 0.00002 0.00004 -0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00011 -0.00010 -0.00010 -0.00008 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00017 0.00016 0.00016 0.00017 0.00017 0.00016 -0.00001 -0.00000 -0.00000 0.00000 2.30761 2.52825 2.73431 2.29719 2.78749 2.42051 2.58875 2.64881 1.91343 2.94071 2.90470 2.90600 2.90024 2.89609 2.07157 2.06469 2.06508 2.05960 2.06710 2.06642 2.06779 2.06752 2.06391 2.06669 2.78738 2.65714 2.64132 2.63682 2.82121 2.64230 2.05016 2.64329 2.84550 2.62901 2.04821 2.04998 2.06464 2.07103 2.06438 2.06203 2.06132 2.05543 2.03293 1.87591 1.90452 2.17553 2.19998 1.94985 1.82208 1.91066 1.91891 1.97054 1.88491 1.95010 1.96161 1.83377 1.92868 1.88871 1.89649 2.20949 2.24607 1.82749 1.92842 1.91890 1.92574 1.89574 1.88826 1.90617 1.93809 1.92036 1.95816 1.88140 1.88882 1.87421 1.91424 1.96153 1.93796 1.87493 1.88300 1.88945 1.99437 2.18247 2.10599 2.11203 2.08367 2.08412 2.08070 2.15081 2.05142 2.12256 2.08216 2.07779 2.06216 2.10709 2.11389 2.10570 2.08050 2.09679 2.11057 2.08798 2.08463 2.15812 1.96102 2.16225 1.94511 1.92600 1.94320 1.87618 1.89440 1.87630 1.92434 1.92086 1.83975 1.91974 1.92637 1.93151 -0.11563 3.08801 1.09323 -1.02760 -3.11092 2.09914 0.02616 -1.98815 -0.02730 -3.14025 3.12647 0.00165 0.06587 -3.05895 0.01672 3.13105 3.07590 -0.09295 -1.01757 1.16227 -3.06162 0.99691 -3.10644 -1.04715 3.10305 -1.00030 1.05899 -3.14056 -0.01622 1.04872 -2.11012 -1.10828 2.01606 1.07447 -3.11643 -1.01289 -3.02473 -0.93245 1.17109 -0.89931 1.19297 -2.98667 1.13076 -3.07089 -0.98550 -1.06726 1.01426 3.09966 3.14138 -1.06028 1.02512 -3.12673 1.07210 -1.04723 -0.93518 -3.01953 1.14432 1.13463 -0.94972 -3.06906 -0.68399 2.36892 2.48797 -0.74231 3.01991 -0.14646 -0.03297 3.08385 -3.04470 0.05713 0.00964 3.11147 0.03314 -3.12985 -3.08508 0.03511 -0.88149 2.32232 2.23572 -0.84366 0.01382 -3.11814 -3.08811 0.06312 -0.01398 3.12916 3.11794 -0.02211 -0.53383 1.54934 -2.65175 2.61769 -1.58233 0.49977 -0.00952 3.13053 -3.12952 0.01054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000840 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.243804e-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 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 20 20 20 21 21 21 8 19 21 19 6 12 8 12 32 7 8 9 10 11 22 23 24 25 26 27 28 29 30 31 13 14 15 17 19 16 33 18 20 18 34 35 36 37 38 39 40 41 1.2211 1.3379 1.4469 1.2156 1.4751 1.2809 1.3699 1.4017 1.0125 1.5561 1.5371 1.5378 1.5348 1.5325 1.0962 1.0926 1.0928 1.0899 1.0939 1.0935 1.0942 1.0941 1.0922 1.0936 1.475 1.4061 1.3977 1.3953 1.4929 1.3982 1.0849 1.3988 1.5058 1.3912 1.0839 1.0848 1.0926 1.0959 1.0924 1.0912 1.0908 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 6 8 8 12 4 4 4 7 7 8 6 6 6 10 10 11 1 1 5 6 6 6 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 5 12 12 14 13 13 17 13 13 16 15 15 18 14 14 18 16 16 17 2 2 3 16 16 16 36 36 37 2 2 2 39 39 40 2 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 12 12 32 32 7 8 9 8 9 9 10 11 22 11 22 22 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 13 13 14 15 15 17 19 19 16 33 33 18 20 20 18 34 34 17 35 35 3 14 14 36 37 38 37 38 38 39 40 41 40 41 41 116.4787 107.4818 109.1212 124.6477 126.0513 111.718 104.3973 109.4732 109.9454 112.9036 107.9974 111.7329 112.3923 105.0678 110.505 108.2145 108.6608 126.5944 128.6904 104.7072 110.4904 109.9446 110.3366 108.618 108.1893 109.2157 111.0443 110.0282 112.1946 107.7967 108.2212 107.3848 109.6776 112.3873 111.037 107.4258 107.8882 108.2575 114.2687 125.0459 120.665 121.0099 119.3857 119.4111 119.2152 123.2323 117.538 121.614 119.2988 119.0486 118.1531 120.7271 121.1174 120.6476 119.2034 120.1376 120.9266 119.6326 119.4407 123.6513 112.3582 123.8883 111.4459 110.3519 111.3367 107.4973 108.5414 107.5047 110.2558 110.0572 105.4096 109.9935 110.3731 110.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 12 12 12 6 6 12 12 32 32 8 8 32 32 4 4 4 8 8 8 9 9 9 4 4 7 7 9 9 4 4 4 7 7 7 8 8 8 6 6 6 11 11 11 22 22 22 6 6 6 10 10 10 22 22 22 4 4 5 5 12 12 15 15 12 12 14 14 13 13 19 19 13 13 17 17 13 13 33 33 15 15 20 20 15 15 15 18 18 18 14 14 34 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 19 19 21 21 21 6 6 6 12 12 8 8 8 8 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 18 18 18 3 14 39 40 41 7 8 9 5 13 1 6 1 6 4 13 4 13 10 11 22 10 11 22 10 11 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 15 14 15 17 19 17 19 16 33 16 33 18 34 18 34 2 3 2 3 18 20 18 20 17 35 17 35 36 37 38 36 37 38 16 35 16 -6.6259 176.9284 62.6465 -58.8683 -178.2339 120.2717 1.4985 -113.9129 -1.5628 -179.9213 179.1359 0.0969 3.7628 -175.2763 0.9556 179.3933 176.2475 -5.3148 -58.2981 66.5972 -175.4138 57.1227 -177.9819 -59.993 177.7959 -57.3088 60.6802 -179.942 -0.9305 60.0865 -120.902 -63.5009 115.5106 61.5627 -178.5583 -58.0345 -173.3047 -53.4257 67.0981 -51.5269 68.3521 -171.124 64.7936 -175.9438 -56.4592 -61.1446 58.1181 177.6027 179.994 -60.7433 58.7413 -179.1435 61.4322 -59.997 -53.5766 -173.0009 65.5699 65.0134 -54.4109 -175.8401 -39.1985 135.7187 142.5412 -42.5416 173.0268 -8.3935 -1.8892 176.6906 -174.4466 3.2747 0.5527 178.2741 1.8982 -179.3275 -176.762 2.0123 -50.4994 133.0648 128.1026 -48.3332 0.7913 -178.6569 -176.9356 3.6163 -0.8006 179.2881 178.6453 -1.266 -30.5956 88.7612 -151.9432 149.9727 -90.6704 28.6252 -0.5451 179.3663 -179.308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 916 603 77 77 1740.1190569726 41 41 41 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 -0.0455723650 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.448396 0.000000 7.010927 2.251701 0.000000 3.575946 3.005585 3.701031 0.000000 2.315671 3.869361 5.273611 2.254157 0.000000 2.490082 3.945629 4.978316 1.475073 2.304019 0.000000 3.110278 5.321214 5.936196 2.509228 3.423757 1.556147 0.000000 1.221132 4.416889 5.841130 2.380342 1.369909 1.537100 2.533017 0.000000 3.083409 3.796618 5.061620 2.460292 3.336723 1.537794 2.578576 2.487600 0.000000 3.544341 5.999046 6.417878 2.997904 3.492618 2.558463 1.534751 2.983259 3.935667 0.000000 4.553622 5.614298 5.761399 3.091399 4.675441 2.566576 1.532549 3.909786 3.057010 2.520313 0.000000 3.442389 2.968833 3.975079 1.280877 1.401682 2.225227 3.360932 2.258172 3.264860 3.470652 4.241354 0.000000 4.772544 2.957925 3.560028 2.446658 2.499864 3.666848 4.696188 3.652848 4.595960 4.567504 5.405659 1.475018 0.000000 5.876609 2.353364 2.393814 3.034333 3.702156 4.420258 5.494238 4.715941 5.040735 5.558606 5.892952 2.507952 1.406103 0.000000 5.261620 4.268567 4.752026 3.577790 3.007165 4.627062 5.464165 4.295038 5.741181 4.973031 6.317925 2.480437 1.397723 2.420951 0.000000 6.646904 4.975792 5.088248 4.783010 4.385381 5.952908 6.758309 5.687725 7.009979 6.199426 7.487485 3.776771 2.440832 2.821406 1.398248 0.000000 7.135980 3.457962 2.969517 4.366774 4.876969 5.775539 6.761653 6.000477 6.434043 6.655859 7.107417 3.774071 2.416483 1.395347 2.773834 2.427398 0.000000 7.460451 4.627313 4.330786 5.080147 5.146963 6.418133 7.305345 6.401231 7.286089 6.930637 7.813990 4.262130 2.791288 2.421068 2.399433 1.398767 1.391213 0.000000 6.060498 1.337890 1.215624 2.997780 4.211589 4.283671 5.433442 4.905694 4.473152 5.874197 5.570704 2.989881 2.550840 1.492917 3.814405 4.311874 2.470226 3.762891 0.000000 7.465398 6.437663 6.573935 6.060029 5.349413 7.102553 7.781739 6.647747 8.263104 7.008211 8.610603 5.001828 3.818975 4.326890 2.524685 1.505780 3.811227 2.530000 5.816631 0.000000 6.027269 1.446939 2.674983 3.768981 4.891786 4.410327 5.711657 5.108783 3.761705 6.670222 5.752266 4.093612 4.337305 3.696244 5.684737 6.404924 4.715531 5.975251 2.368510 7.876763 0.000000 2.824761 6.032542 6.867395 3.404096 3.872469 2.123734 1.096229 2.697013 2.758672 2.146848 2.150703 4.133955 5.547989 6.411686 6.265602 7.608896 7.712068 8.231679 6.316245 8.569629 6.316422 0.000000 3.244247 3.174590 4.831945 2.728305 3.223293 2.175969 3.520868 2.657023 1.092586 4.725877 4.087875 3.209710 4.392173 4.740296 5.570991 6.787284 6.112904 6.998622 4.115017 8.066400 3.116793 3.714951 0.000000 2.947838 4.820091 6.142310 3.408312 3.920680 2.169211 2.772432 2.788353 1.092793 4.197316 3.312256 4.138878 5.539916 6.088540 6.590400 7.909385 7.483816 8.280254 5.558685 9.089378 4.686645 2.506628 1.774911 0.000000 4.128551 3.790943 4.659459 2.696953 4.150405 2.172012 2.884527 3.442812 1.089893 4.295398 2.782957 3.748787 4.933301 5.128883 6.181704 7.360147 6.482860 7.467518 4.326270 8.692927 3.487305 3.220632 1.767780 1.779343 0.000000 4.221759 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0.4208436 0.2392521 0.1868232 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= 582 RedAO= T EigKep= 1.08D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 8.18D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.295917838272 -957.295917838 1 9.532052440072e+02 -5.711352480016e+03 2.060775175259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549008372 LenY= 7548644160 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12681 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. 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= 800000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 2.45D+02 5.46D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 4.02D+01 8.05D-01. 123 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 3.65D-01 7.06D-02. 123 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 1.71D-03 3.61D-03. 123 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 3.77D-06 1.21D-04. 100 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 7.09D-09 4.99D-06. 34 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 1.17D-11 2.50D-07. 3 vectors produced by pass 7 Test12= 3.87D-14 1.00D-09 XBig12= 1.85D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 752 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.619 -22.623 299.744 18.633 24.422 229.164 355.609 -17.741 325.137 20.624 37.488 261.396 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24045.100S 2024-08-22T18:19:01.000 -19.17716 -19.12378 -19.11801 -14.36552 -14.30523 -10.31684 -10.29010 -10.26513 -10.21943 -10.21904 -10.21073 -10.20508 -10.19906 -10.19111 -10.18955 -10.18468 -10.17909 -10.16644 -10.16343 -10.15177 -10.15027 -1.11933 -1.06848 -1.03149 -1.00613 -0.89105 -0.88428 -0.81783 -0.79861 -0.77863 -0.74403 -0.74147 -0.69727 -0.69016 -0.67393 -0.63778 -0.62467 -0.61127 -0.60312 -0.57235 -0.56088 -0.54474 -0.51826 -0.50198 -0.49234 -0.48897 -0.47909 -0.47262 -0.46421 -0.45407 -0.44507 -0.44201 -0.43374 -0.42633 -0.42182 -0.41027 -0.40497 -0.39336 -0.38921 -0.38576 -0.38251 -0.37822 -0.37390 -0.37214 -0.36172 -0.35956 -0.35313 -0.33993 -0.33764 -0.32967 -0.31877 -0.31070 -0.30086 -0.27951 -0.26525 -0.26048 -0.25454 -0.06170 -0.04020 -0.01433 0.00330 0.01051 0.01442 0.01663 0.02100 0.02866 0.03001 0.03453 0.03936 0.04263 0.04454 0.04899 0.05299 0.05763 0.05964 0.06428 0.06880 0.07421 0.07774 0.07860 0.08177 0.08794 0.08939 0.09372 0.09886 0.10225 0.10489 0.10796 0.11155 0.11366 0.12082 0.12274 0.12653 0.12763 0.13294 0.13569 0.13655 0.14293 0.14960 0.15189 0.15352 0.15722 0.15872 0.16324 0.16576 0.16899 0.17233 0.17505 0.18100 0.18516 0.18699 0.18758 0.19180 0.19526 0.19730 0.20185 0.20621 0.20800 0.21146 0.21233 0.21618 0.21745 0.22125 0.22370 0.22646 0.22883 0.23465 0.23712 0.23935 0.24251 0.24360 0.24844 0.25157 0.25650 0.25749 0.26147 0.26336 0.26492 0.27177 0.27312 0.27554 0.27612 0.28000 0.28390 0.28825 0.29101 0.29397 0.29545 0.29607 0.29903 0.30369 0.30955 0.31381 0.31749 0.31849 0.32443 0.33058 0.33530 0.34005 0.34149 0.34511 0.34882 0.35234 0.35924 0.36314 0.36611 0.37259 0.37493 0.38162 0.38718 0.38881 0.39890 0.39980 0.40601 0.41057 0.42433 0.42904 0.43414 0.44149 0.45507 0.46193 0.46528 0.47240 0.48255 0.48490 0.48824 0.49594 0.50449 0.50707 0.51657 0.52820 0.52998 0.53485 0.53908 0.54684 0.55813 0.56049 0.56502 0.56960 0.57730 0.58720 0.59159 0.59646 0.60993 0.61968 0.62190 0.62703 0.63076 0.63241 0.64122 0.64489 0.64752 0.65627 0.66136 0.66506 0.66773 0.67225 0.68252 0.68457 0.69309 0.69376 0.69833 0.70041 0.70786 0.71076 0.71428 0.71939 0.72062 0.72645 0.73258 0.73927 0.74302 0.75042 0.75439 0.75619 0.76613 0.76908 0.77257 0.78271 0.78705 0.79346 0.80276 0.81499 0.82768 0.83838 0.84337 0.85292 0.85521 0.86707 0.88012 0.88982 0.89678 0.90550 0.91089 0.91751 0.93347 0.93883 0.95539 0.95945 0.96941 0.98846 0.99020 1.00191 1.00551 1.01187 1.01994 1.02435 1.03906 1.04811 1.05419 1.06916 1.07978 1.09123 1.10240 1.10448 1.12437 1.12866 1.13980 1.15817 1.16306 1.16671 1.18446 1.19579 1.20434 1.20675 1.21766 1.22327 1.22827 1.25126 1.25657 1.27248 1.28147 1.29785 1.30290 1.31659 1.33162 1.34871 1.35839 1.36435 1.36974 1.37995 1.38410 1.39738 1.42162 1.43156 1.44834 1.45326 1.46722 1.47949 1.48539 1.49150 1.49728 1.50334 1.51518 1.51574 1.53255 1.53870 1.54689 1.55531 1.55646 1.56175 1.56465 1.57232 1.57502 1.58614 1.59659 1.59932 1.60431 1.61158 1.61255 1.62131 1.63515 1.64038 1.65226 1.65930 1.66414 1.67031 1.67543 1.68178 1.69285 1.70166 1.70849 1.71576 1.72030 1.73580 1.74300 1.75570 1.75718 1.77029 1.77189 1.77777 1.79443 1.79671 1.79702 1.82408 1.82934 1.83528 1.83610 1.84200 1.85684 1.86368 1.87867 1.89239 1.90147 1.90616 1.91935 1.93644 1.94160 1.95061 1.96249 1.97849 1.98570 1.99199 2.00056 2.02204 2.02773 2.05069 2.05580 2.07066 2.07353 2.08076 2.08367 2.08792 2.11420 2.13344 2.13829 2.15383 2.17134 2.17400 2.19700 2.20441 2.21547 2.23235 2.24244 2.26673 2.27454 2.29101 2.31057 2.32408 2.33544 2.34737 2.36405 2.37595 2.39210 2.41072 2.41185 2.41947 2.43590 2.44806 2.45198 2.47911 2.48695 2.50472 2.51727 2.52200 2.53500 2.53706 2.54086 2.55035 2.56211 2.56488 2.57629 2.58404 2.59093 2.59563 2.60812 2.60953 2.61692 2.62574 2.64497 2.65318 2.65772 2.66925 2.67237 2.69559 2.70248 2.71691 2.72137 2.73320 2.73763 2.74756 2.76115 2.77588 2.79234 2.79781 2.81230 2.82587 2.83541 2.84073 2.84622 2.85330 2.85634 2.87341 2.88217 2.89315 2.89491 2.89846 2.90754 2.91889 2.93122 2.94563 2.95286 2.95701 2.97810 2.99400 3.00415 3.02139 3.04203 3.04750 3.06242 3.07187 3.09195 3.10457 3.12323 3.15163 3.18146 3.18439 3.20536 3.23252 3.24431 3.25951 3.26551 3.27824 3.35520 3.35724 3.36810 3.37833 3.40473 3.43919 3.47993 3.52403 3.53930 3.56724 3.59279 3.60332 3.64413 3.66603 3.68803 3.75530 3.79211 3.80374 3.80535 3.81333 3.81428 3.82554 3.83395 3.83509 3.85923 3.86059 3.86942 3.95707 3.97190 4.04363 4.05035 4.06169 4.11910 4.12147 4.18007 4.19342 4.24596 4.30387 4.31887 4.34908 4.36848 4.59487 4.80733 4.84930 4.89792 5.09770 5.11401 5.12878 5.17938 5.22399 5.27573 5.40815 5.61382 5.80732 5.87323 23.59246 23.80149 23.83978 23.84534 23.89620 23.92200 23.93051 23.94643 23.95148 23.97629 23.98528 23.99401 24.01670 24.05669 24.08444 24.16649 35.57951 35.74290 49.89983 50.00916 50.05213 1-A. Mulliken charges: 1 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.465280 0.036194 -0.319641 0.238908 -0.181032 0.251442 0.052921 0.144590 -0.514093 -0.494173 -0.643306 -0.282315 0.599861 0.721931 -0.110838 -0.046840 -0.652739 -0.742009 -0.496668 -0.485084 -0.193472 0.172391 0.176409 0.183010 0.184044 0.160531 0.158033 0.146812 0.155580 0.154320 0.162969 0.378789 0.163999 0.171818 0.163641 0.164292 0.190664 0.162808 0.177668 0.178020 0.175848 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.465280 0.036194 -0.319641 0.238908 0.197758 0.251442 0.225312 0.144590 0.029369 -0.028797 -0.170437 -0.282315 0.599861 0.721931 0.053161 -0.046840 -0.480922 -0.578368 -0.496668 0.032680 0.338065 0.00000 1.63832776e+00 -7.42560624e-01 -6.98494427e-01 3.42618690e+02 -2.26226008e+01 2.99743789e+02 1.86330709e+01 2.44216309e+01 2.29164202e+02 -7.6830 -3.9642 -0.0010 -0.0004 -0.0003 8.9270 21.4360 49.4161 52.3177 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6583 49.4066 52.2967 68.8262 77.4189 78.7346 82.6878 106.0142 124.6285 161.7824 168.4541 187.7583 200.6097 208.9040 220.2400 236.2734 244.4255 253.1274 286.8112 305.9888 322.8719 324.7610 350.5512 359.1712 375.3149 397.8661 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1 1 1 1 15.99491 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 288.14739 4288.38899 7543.26294 9660.15583 0.99906 -0.04021 -0.01628 0.0397 0.99875 -0.03044 0.01749 0.02976 0.9994 asymmetric 1 0.02020 0.01148 0.00897 0.42084 0.23925 0.18682 884684.8 29.72 71.09 75.24 99.03 111.39 113.28 118.97 152.53 179.31 232.77 242.37 270.14 288.63 300.57 316.88 339.94 351.67 364.19 412.66 440.25 464.54 467.26 504.36 516.77 539.99 572.44 612.83 645.35 729.72 751.69 782.43 820.11 866.84 888.36 936.29 980.72 1029.64 1052.31 1096.11 1110.47 1142.64 1176.91 1218.11 1230.93 1257.40 1320.64 1346.10 1356.33 1373.12 1387.37 1399.93 1416.53 1427.18 1483.77 1527.64 1529.42 1536.43 1580.06 1613.28 1632.97 1675.59 1679.98 1694.75 1715.63 1743.48 1750.97 1764.47 1834.96 1849.45 1866.35 1891.15 1919.08 1940.54 1950.03 2013.71 2021.36 2028.86 2034.98 2039.55 2057.38 2114.76 2117.66 2124.26 2127.56 2129.01 2130.13 2132.28 2133.40 2148.27 2153.33 2170.41 2206.90 2307.65 2358.63 2404.44 2469.55 2499.34 4347.77 4349.26 4350.24 4357.24 4372.44 4391.46 4431.99 4437.39 4439.81 4447.33 4461.22 4469.14 4472.48 4503.55 4505.97 4551.87 4562.82 4563.76 4590.22 5164.81 0.336959 0.358296 0.359240 0.286345 -956.958959 -956.937622 -956.936678 -957.009573 224.834 79.705 153.421 0.000 0.000 0.000 0.889 2.981 42.873 0.889 2.981 34.101 223.057 73.744 76.447 1 0.593 1.986 6.570 2 0.595 1.978 4.841 3 0.596 1.977 4.729 4 0.598 1.969 4.187 5 0.599 1.964 3.955 6 0.600 1.963 3.922 7 0.600 1.961 3.826 8 0.605 1.944 3.341 9 0.610 1.928 3.027 10 0.622 1.889 2.529 11 0.625 1.881 2.453 12 0.632 1.857 2.250 13 0.638 1.839 2.127 14 0.642 1.827 2.053 15 0.647 1.810 1.957 16 0.655 1.785 1.831 17 0.660 1.772 1.770 18 0.664 1.758 1.709 19 0.684 1.698 1.493 20 0.696 1.662 1.384 21 0.708 1.630 1.296 22 0.709 1.626 1.286 23 0.727 1.574 1.164 24 0.734 1.556 1.126 25 0.746 1.523 1.058 26 0.764 1.475 0.971 27 0.788 1.414 0.872 28 0.808 1.364 0.800 29 0.862 1.234 0.640 30 0.877 1.200 0.604 31 0.899 1.153 0.557 32 0.926 1.096 0.504 33 0.961 1.027 0.445 34 0.977 0.995 0.421 0.190918e+24 23.280846 53.606129 0.156930e+09 8.195706 18.871309 0.100000e+01 0.000000 0.000000 0.192254e+09 8.283876 19.074329 0.632797e+07 6.801264 15.660490 Optimization CONF84 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1642 -1.8874 -1.7754 4.9046 -114.8611 -120.6756 -135.2105 -20.5488 -11.4605 -12.8992 8.7213 2.9068 -11.6281 -20.5488 -11.4605 -12.8992 97.2598 14.1133 -10.0311 12.8701 10.5586 43.6351 11.5653 3.3707 -33.0422 23.2485 -4714.3525 -2401.8375 -995.7802 -151.2194 -46.3771 -128.4554 -123.1670 -54.2468 -34.9131 -1248.5922 -1102.3327 -614.0855 -81.9164 -66.9158 -59.8929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -957.2959178 6.29E-9 2.236E-6 0.3369586 0.3582958 -956.937622 -956.9366778 -957.0095733 -2.3381548,12.6064076,-10.2682528,12.5193977,11.6904566,-5.5125645 C01 [X(C16H20N2O3)] 1.3420513 1.1835867 0.7221007 -1.5788793 0.1498576 0.7607183 0.2157055 -0.6309968 -0.2786804 0.8782651 -0.2372851 -1.3186299 -0.6637571 -0.4145903 0.3951308 -0.3313156 -1.5513119 0.4233946 0.4422246 0.6181155 -1.2179235 -0.6227484 0.1158872 0.297264 0.1457432 -1.3296364 -0.5526586 0.3468159 -0.2977224 -1.3321618 -1.1429836 -0.2238818 -0.071366 -0.1425005 -0.7576832 -0.1839893 -0.0816022 -0.1949818 -0.8241023 -1.7773804 0.0283178 0.8021534 -0.4832542 -0.5737673 -0.0866215 0.0881444 -0.3366801 -0.8131787 0.5267218 0.0475537 -0.0803437 -0.0357351 0.0076594 -0.2427832 -0.0525853 -0.1974006 -0.0245543 0.2482424 0.0161949 0.1411412 -0.0331224 0.1795889 -0.0411647 0.1731776 0.0696335 0.2826544 2.3916383 -0.0215794 -1.1452921 0.3516189 0.607047 0.300215 -0.6872381 0.4202824 1.2457706 -0.0444176 -0.0163576 -0.0263007 0.084177 0.1124604 0.0666759 0.0286053 -0.008397 0.0214705 0.0746962 0.0063084 -0.0565758 -0.0243166 -0.0615396 0.0304025 -0.0480799 0.0284126 0.044105 0.0805942 -0.0160277 -0.0754781 0.0449492 0.0320608 -0.0198708 -0.0351545 -0.0481028 0.0004723 1.4989309 0.18232 -0.4152029 0.2024328 0.6945445 0.5236077 -0.5506555 0.4444501 1.214527 -0.1392064 -0.1072747 0.0850816 -0.0995601 0.1985352 0.0364565 0.2431241 0.2549171 -0.0734419 -0.027461 -0.1510298 -0.0240415 -0.1526156 -0.6320228 -0.0624629 -0.1356607 -0.1221143 -0.1037325 -0.1452143 -0.3303341 -0.082361 -0.0735418 -0.2861096 -0.0186415 0.0342843 0.0712335 -0.1347182 0.0418419 0.2921896 0.0266474 0.1967438 0.6174962 0.1103395 0.0219493 0.1513508 -0.0425287 -0.0169843 0.0278713 -0.0421083 -0.0927697 0.031379 0.0650064 -0.063451 -0.0724296 -0.0926039 0.0380797 0.0823937 -0.050674 0.0441719 -0.2575269 -0.0473557 -0.0533899 -0.0490729 -0.1479086 0.8698344 0.331418 -0.6724936 0.1437921 2.4491885 0.2309969 -0.7373644 -0.2132531 2.1609418 0.074724 -0.1156296 -0.0211451 -0.0517171 -0.0951394 -0.0405162 -0.0594923 -0.2157197 0.0785829 0.3712625 0.1421839 -0.0402968 0.1708881 0.9574983 -0.1519034 -0.0275355 -0.0846877 0.3165498 -0.1669936 -0.0491598 0.0690328 -0.0052229 0.0249128 0.019286 0.0814484 -0.0023061 -0.0559294 -0.0041408 0.0418328 -0.1315173 0.0061356 0.0365932 0.0342743 -0.1223445 0.07048 -0.0370236 -0.1277801 -0.059671 0.0747456 -0.0625208 0.0147536 0.0009877 0.0933487 0.0417389 0.0900127 0.1090894 0.0093867 0.0375222 -0.0033789 -0.0443016 -0.0810499 0.0323219 -0.1107658 -0.0259346 -0.0898595 -0.0585582 0.1313693 -0.0038378 0.0405075 -0.0056875 0.1231081 0.0360524 0.0299069 -0.0802972 0.0710466 -0.1461148 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-0.0612255 0.1054029 -0.0431083 -0.0170147 -0.0061836 0.1317497 0.0758951 0.0126248 -0.0738799 0.0957315 0.019427 0.0068408 -0.0631338 0.0359215 0.0281218 -0.0227791 0.1132992 0.0100137 -0.0686737 -0.0704711 -0.0289974 -0.0246387 0.0702236 -0.1186381 -0.0238572 0.0026205 0.0788762 -0.0555046 0.0759282 -0.0235056 0.0246301 -0.0025411 0.0880624 0.0529657 -0.0578957 322.4812093|33.3651792|315.4572415|-27.0318493|21.2384241|233.5882307 0.000000715 0.000001229 0.000001329 -0.000003014 -0.000002210 -0.000001426 -0.000002156 0.000000100 -0.000000360 0.000001611 -0.000000241 -0.000000211 -0.000003283 0.000004369 0.000002561 0.000000644 -0.000003098 0.000002193 -0.000003467 0.000005821 -0.000003985 0.000000285 0.000000306 -0.000000019 -0.000000401 0.000004060 -0.000001313 0.000000665 -0.000000417 0.000002842 -0.000001197 0.000004228 0.000002632 0.000000295 -0.000000531 -0.000001736 0.000004165 -0.000004198 -0.000001895 -0.000000366 0.000001899 0.000000615 -0.000000381 -0.000001139 0.000000951 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.174,.5876,2.1585;1.3153,-2.1299,.6936;2.1362,-2.2962,-1.3966;-.9175,-.4503,-.4141;-1.006,.884,1.4006;-2.273,-.581,.1528;-3.3664,-.1347,-.8606;-2.2708,.3585,1.3693;-2.4795,-2.0173,.662;-3.1658,1.3192,-1.3095;-3.451,-1.0649,-2.0756;-.2639,.3582,.334;1.1372,.7662,.1192;2.1013,-.1576,-.3216;1.4879,2.1125,.2542;2.7742,2.5688,-.0494;3.3783,.2966,-.6532;3.7115,1.6401,-.5136;1.841,-1.6238,-.4278;3.1391,4.0184,.132;.9633,-3.5331,.665;-4.3103,-.195,-.3063;-1.7643,-2.2484,1.455;-3.4908,-2.1297,1.0605;-2.3318,-2.7313,-.1481;-2.2329,1.4322,-1.8694;-3.987,1.6261,-1.9629;-3.1436,2.0135,-.4641;-4.2203,-.7027,-2.7641;-3.7152,-2.0878,-1.7988;-2.5011,-1.0909,-2.617;-.6539,1.494,2.128;.7352,2.8284,.5673;4.1179,-.414,-1.0034;4.7133,1.9701,-.7673;2.2756,4.67,-.0217;3.5077,4.1943,1.149;3.9288,4.3192,-.5603;1.8541,-4.1429,.506;.2368,-3.7204,-.1269;.5303,-3.7424,1.6406; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.174,.5876,2.1585;1.3153,-2.1299,.6936;2.1362,-2.2962,-1.3966;-.9175,-.4503,-.4141;-1.006,.884,1.4006;-2.273,-.581,.1528;-3.3664,-.1347,-.8606;-2.2708,.3585,1.3693;-2.4795,-2.0173,.662;-3.1658,1.3192,-1.3095;-3.451,-1.0649,-2.0756;-.2639,.3582,.334;1.1372,.7662,.1192;2.1013,-.1576,-.3216;1.4879,2.1125,.2542;2.7742,2.5688,-.0494;3.3783,.2966,-.6532;3.7115,1.6401,-.5136;1.841,-1.6238,-.4278;3.1391,4.0184,.132;.9633,-3.5331,.665;-4.3103,-.195,-.3063;-1.7643,-2.2484,1.455;-3.4908,-2.1297,1.0605;-2.3318,-2.7313,-.1481;-2.2329,1.4322,-1.8694;-3.987,1.6261,-1.9629;-3.1436,2.0135,-.4641;-4.2203,-.7027,-2.7641;-3.7152,-2.0878,-1.7988;-2.5011,-1.0909,-2.617;-.6539,1.494,2.128;.7352,2.8284,.5673;4.1179,-.414,-1.0034;4.7133,1.9701,-.7673;2.2756,4.67,-.0217;3.5077,4.1943,1.149;3.9288,4.3192,-.5603;1.8541,-4.1429,.506;.2368,-3.7204,-.1269;.5303,-3.7424,1.6406; oldchk=opt-b3lyp-pople.chk #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 CONF84 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 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 5.6000000 5.6000000 5.6000000 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 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 603 A 582 A 582 916 603 77 77 1740.1190569726 41 41 41 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 -0.0455723650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.448396 0.000000 7.010927 2.251701 0.000000 3.575946 3.005585 3.701031 0.000000 2.315671 3.869361 5.273611 2.254157 0.000000 2.490082 3.945629 4.978316 1.475073 2.304019 0.000000 3.110278 5.321214 5.936196 2.509228 3.423757 1.556147 0.000000 1.221132 4.416889 5.841130 2.380342 1.369909 1.537100 2.533017 0.000000 3.083409 3.796618 5.061620 2.460292 3.336723 1.537794 2.578576 2.487600 0.000000 3.544341 5.999046 6.417878 2.997904 3.492618 2.558463 1.534751 2.983259 3.935667 0.000000 4.553622 5.614298 5.761399 3.091399 4.675441 2.566576 1.532549 3.909786 3.057010 2.520313 0.000000 3.442389 2.968833 3.975079 1.280877 1.401682 2.225227 3.360932 2.258172 3.264860 3.470652 4.241354 0.000000 4.772544 2.957925 3.560028 2.446658 2.499864 3.666848 4.696188 3.652848 4.595960 4.567504 5.405659 1.475018 0.000000 5.876609 2.353364 2.393814 3.034333 3.702156 4.420258 5.494238 4.715941 5.040735 5.558606 5.892952 2.507952 1.406103 0.000000 5.261620 4.268567 4.752026 3.577790 3.007165 4.627062 5.464165 4.295038 5.741181 4.973031 6.317925 2.480437 1.397723 2.420951 0.000000 6.646904 4.975792 5.088248 4.783010 4.385381 5.952908 6.758309 5.687725 7.009979 6.199426 7.487485 3.776771 2.440832 2.821406 1.398248 0.000000 7.135980 3.457962 2.969517 4.366774 4.876969 5.775539 6.761653 6.000477 6.434043 6.655859 7.107417 3.774071 2.416483 1.395347 2.773834 2.427398 0.000000 7.460451 4.627313 4.330786 5.080147 5.146963 6.418133 7.305345 6.401231 7.286089 6.930637 7.813990 4.262130 2.791288 2.421068 2.399433 1.398767 1.391213 0.000000 6.060498 1.337890 1.215624 2.997780 4.211589 4.283671 5.433442 4.905694 4.473152 5.874197 5.570704 2.989881 2.550840 1.492917 3.814405 4.311874 2.470226 3.762891 0.000000 7.465398 6.437663 6.573935 6.060029 5.349413 7.102553 7.781739 6.647747 8.263104 7.008211 8.610603 5.001828 3.818975 4.326890 2.524685 1.505780 3.811227 2.530000 5.816631 0.000000 6.027269 1.446939 2.674983 3.768981 4.891786 4.410327 5.711657 5.108783 3.761705 6.670222 5.752266 4.093612 4.337305 3.696244 5.684737 6.404924 4.715531 5.975251 2.368510 7.876763 0.000000 2.824761 6.032542 6.867395 3.404096 3.872469 2.123734 1.096229 2.697013 2.758672 2.146848 2.150703 4.133955 5.547989 6.411686 6.265602 7.608896 7.712068 8.231679 6.316245 8.569629 6.316422 0.000000 3.244247 3.174590 4.831945 2.728305 3.223293 2.175969 3.520868 2.657023 1.092586 4.725877 4.087875 3.209710 4.392173 4.740296 5.570991 6.787284 6.112904 6.998622 4.115017 8.066400 3.116793 3.714951 0.000000 2.947838 4.820091 6.142310 3.408312 3.920680 2.169211 2.772432 2.788353 1.092793 4.197316 3.312256 4.138878 5.539916 6.088540 6.590400 7.909385 7.483816 8.280254 5.558685 9.089378 4.686645 2.506628 1.774911 0.000000 4.128551 3.790943 4.659459 2.696953 4.150405 2.172012 2.884527 3.442812 1.089893 4.295398 2.782957 3.748787 4.933301 5.128883 6.181704 7.360147 6.482860 7.467518 4.326270 8.692927 3.487305 3.220632 1.767780 1.779343 0.000000 4.221759 5.643333 5.763089 2.718813 3.535350 2.853703 2.181209 3.412263 4.285721 1.093861 2.785940 3.144128 3.969297 4.869069 4.337852 5.447541 5.852664 6.100642 5.292816 6.289088 6.425916 3.067000 4.981748 4.780579 4.506320 0.000000 4.327358 7.019977 7.293799 4.016540 4.555290 3.505048 2.168119 3.956811 4.736795 1.093500 2.746185 4.554734 5.597531 6.553093 5.926841 7.089799 7.598079 7.833851 6.847259 7.803454 7.617686 2.482986 5.624470 4.847061 5.002048 1.767328 0.000000 2.985298 6.195977 6.878910 3.320908 3.053206 2.805312 2.195806 2.619562 4.237465 1.094227 3.488265 3.416098 4.496785 5.678250 4.687921 5.958286 6.746717 6.865496 6.170718 6.621739 6.993277 2.502689 4.873292 4.428442 4.824084 1.772680 1.762979 0.000000 5.195345 6.680982 6.694363 4.061342 5.494852 3.509204 2.162161 4.691654 4.061580 2.704765 1.094086 5.135849 6.258864 6.798882 7.044061 8.185087 7.949379 8.571320 6.560955 9.210690 6.829285 2.511231 5.120700 4.146851 3.811181 3.050867 2.473766 3.718460 0.000000 4.807400 5.614213 5.868866 3.524990 5.138754 2.856342 2.194661 4.255293 2.754491 3.485512 1.092173 4.737423 5.947207 6.303840 6.994931 8.176597 7.570635 8.408623 5.741589 9.380556 5.481490 2.482817 3.797179 2.868431 2.247795 3.819998 3.727489 4.350738 1.762260 0.000000 5.106429 5.157915 4.944322 2.787582 4.719742 2.825483 2.179012 4.247847 3.407371 2.821301 1.093647 3.976589 4.916514 5.226950 5.866613 6.914812 6.352014 7.104858 4.891832 8.091559 5.360702 3.068393 4.296913 3.947512 2.968975 2.645107 3.165136 3.832122 1.768657 1.771248 0.000000 2.678263 4.366694 5.879858 3.211246 1.012544 3.290697 4.352249 2.116389 4.220267 4.261034 5.660547 2.158810 2.788058 4.039717 2.912228 4.201042 5.042533 5.104578 4.741030 4.974338 5.479692 4.706150 3.961209 4.724206 5.084134 4.298438 5.278568 3.631450 6.440260 6.133522 5.710377 0.000000 4.778568 4.993677 5.663961 3.800578 2.739882 4.565647 5.257576 3.972317 5.815781 4.584505 6.298139 2.674739 2.148203 3.401773 1.084901 2.145981 3.858086 3.382122 4.694116 2.717420 6.366266 5.946530 5.727917 6.533345 6.389643 4.086162 5.490671 4.095497 6.937116 7.040809 5.997809 2.479143 0.000000 8.010805 3.698456 2.761245 5.069941 5.806784 6.496848 7.490945 6.858711 6.990697 7.493316 7.672135 4.646009 3.396744 2.144195 3.857695 3.407770 1.083868 2.150442 2.641841 4.679065 4.739597 8.459852 6.633963 8.068200 6.906495 6.670186 8.412710 7.675528 8.526993 8.049325 6.846383 6.018027 4.941932 0.000000 8.525317 5.521829 5.023795 6.139143 6.212100 7.494220 8.349888 7.479273 8.347339 7.924443 8.807814 5.346355 3.876036 3.398308 3.386299 2.152636 2.143796 1.084800 4.613189 2.735415 6.811689 9.291138 8.043254 9.351801 8.492285 7.053591 8.788826 7.862861 9.536221 9.411115 8.052170 6.116933 4.282857 2.468634 0.000000 7.149613 6.904477 7.101875 6.047079 5.208246 6.949323 7.457946 6.418183 8.233908 6.518793 8.360655 5.016642 4.068766 4.839981 2.690220 2.159646 4.554164 3.388769 6.321796 1.092560 8.335666 8.192862 8.146483 8.980967 8.719049 5.850120 7.228717 6.051485 8.864687 9.204059 7.920815 4.826023 2.472093 5.495846 3.713118 0.000000 7.659772 6.708918 7.105448 6.602898 5.603155 7.563917 8.368527 6.939199 8.641013 7.671083 9.299471 5.441013 4.293204 4.804141 3.035491 2.148565 4.296100 3.054456 6.254166 1.095943 8.149893 9.083227 8.330435 9.432889 9.151239 7.049438 8.511814 7.183157 9.950605 10.016188 8.844264 5.056620 3.144960 5.122663 3.173791 1.764878 0.000000 8.471485 7.070580 6.904757 6.801187 6.324422 7.936173 8.552626 7.605584 9.094534 7.739121 9.259864 5.836753 4.569261 4.841310 3.389835 2.158188 4.061101 2.688272 6.300431 1.092419 8.482534 9.398135 8.922218 9.963192 9.437855 6.929282 8.478242 7.439380 9.822596 10.050538 8.651110 6.017503 3.700408 4.757628 2.485225 1.773733 1.764847 0.000000 7.098608 2.092259 2.666377 4.707802 5.852333 5.463061 6.722142 6.166227 4.829339 7.637336 6.654509 4.977485 4.976248 4.077821 6.271134 6.797223 4.834881 6.158945 2.686613 8.270319 1.091178 7.365164 4.193162 5.738295 4.465620 7.309392 8.572979 7.988690 7.708861 6.368026 6.167238 6.379281 7.060725 4.616031 6.867691 8.838676 8.523893 8.777692 0.000000 5.951157 2.089518 2.692250 3.479766 5.007836 4.029123 5.136118 5.016425 3.301752 6.194676 4.944657 4.135052 4.582732 4.025906 5.977744 6.782279 5.126638 6.399888 2.657030 8.269236 1.090803 5.756533 2.945142 4.223216 2.752561 5.973735 7.056784 6.664783 5.993987 4.591193 4.539961 5.750484 6.604322 5.173367 7.268509 8.635182 8.658504 8.857421 1.787303 0.000000 5.721794 2.028074 3.727532 4.141910 4.880659 4.479577 5.869910 4.973609 3.604505 6.926969 6.068737 4.376365 4.796925 4.378203 6.092468 6.908139 5.448450 6.612986 3.237957 8.325354 1.087689 6.309195 2.744394 4.371061 3.523212 6.836015 7.887487 7.145431 7.156034 5.708817 5.860556 5.390654 6.660949 5.562333 7.478494 8.750790 8.491015 9.021202 1.788885 1.791769 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8403,-1.7194,-2.0102;.565,2.3839,-.8913;1.3241,2.9513,1.1513;-.9929,.1637,.4039;-.6794,-1.2548,-1.3196;-2.328,-.185,-.1172;-3.2036,-.8831,.9634;-2.0451,-1.1589,-1.2722;-2.9924,1.0706,-.7062;-2.5401,-2.1614,1.4936;-3.5615,.0557,2.1207;-.1272,-.4455,-.3172;1.3341,-.3695,-.1317;1.9585,.8423,.2133;2.0955,-1.5398,-.1964;3.4651,-1.5398,.0851;3.3191,.8434,.5229;4.063,-.3302,.4542;1.2439,2.1528,.2382;4.2722,-2.8066,-.0199;-.2176,3.6,-.9363;-4.1262,-1.1662,.4433;-2.4024,1.4605,-1.5391;-3.9929,.8263,-1.0717;-3.0678,1.8502,.0516;-1.611,-1.9311,2.023;-3.2086,-2.6667,2.1961;-2.3107,-2.8708,.6927;-4.1625,-.4827,2.8595;-4.1442,.9187,1.7913;-2.6611,.4215,2.6223;-.1626,-1.771,-2.0208;1.6068,-2.4786,-.4351;3.7977,1.7757,.7995;5.1217,-.305,.6891;3.6658,-3.6866,.2072;4.6607,-2.9278,-1.0375;5.1281,-2.79,.6588;.4333,4.4716,-.8499;-.9525,3.602,-.1301;-.7111,3.5905,-1.9055; 0.4208436 0.2392521 0.1868232 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= 582 RedAO= T EigKep= 1.08D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 8.18D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.295917838203 -957.295917838234 -0.000000000031 -957.295917838124 0.000000000110 -957.295917838 3 9.532052434639e+02 -5.711352480555e+03 2.060775176342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549008372 LenY= 7548644160 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. PT470S 2024-08-22T18:20:01.000 -19.17716 -19.12378 -19.11801 -14.36552 -14.30523 -10.31684 -10.29010 -10.26513 -10.21943 -10.21904 -10.21073 -10.20508 -10.19906 -10.19111 -10.18955 -10.18468 -10.17909 -10.16644 -10.16343 -10.15177 -10.15027 -1.11933 -1.06848 -1.03149 -1.00613 -0.89105 -0.88428 -0.81783 -0.79861 -0.77863 -0.74403 -0.74147 -0.69727 -0.69016 -0.67393 -0.63778 -0.62467 -0.61127 -0.60312 -0.57235 -0.56088 -0.54474 -0.51826 -0.50198 -0.49234 -0.48897 -0.47909 -0.47262 -0.46421 -0.45407 -0.44507 -0.44201 -0.43374 -0.42633 -0.42182 -0.41027 -0.40497 -0.39336 -0.38921 -0.38576 -0.38251 -0.37822 -0.37390 -0.37214 -0.36172 -0.35956 -0.35313 -0.33993 -0.33764 -0.32967 -0.31877 -0.31070 -0.30086 -0.27951 -0.26525 -0.26048 -0.25454 -0.06170 -0.04020 -0.01433 0.00330 0.01051 0.01442 0.01663 0.02100 0.02866 0.03001 0.03453 0.03936 0.04263 0.04454 0.04899 0.05299 0.05763 0.05964 0.06428 0.06880 0.07421 0.07774 0.07860 0.08177 0.08794 0.08939 0.09372 0.09886 0.10225 0.10489 0.10796 0.11155 0.11366 0.12082 0.12274 0.12653 0.12763 0.13294 0.13569 0.13655 0.14293 0.14960 0.15189 0.15352 0.15722 0.15872 0.16324 0.16576 0.16899 0.17233 0.17505 0.18100 0.18516 0.18699 0.18758 0.19180 0.19526 0.19730 0.20185 0.20621 0.20800 0.21146 0.21233 0.21618 0.21745 0.22125 0.22370 0.22646 0.22883 0.23465 0.23712 0.23935 0.24251 0.24360 0.24844 0.25157 0.25650 0.25749 0.26147 0.26336 0.26492 0.27177 0.27312 0.27554 0.27612 0.28000 0.28390 0.28825 0.29101 0.29397 0.29545 0.29607 0.29903 0.30369 0.30955 0.31381 0.31749 0.31849 0.32443 0.33058 0.33530 0.34005 0.34149 0.34511 0.34882 0.35234 0.35924 0.36314 0.36611 0.37259 0.37493 0.38162 0.38718 0.38881 0.39890 0.39980 0.40601 0.41057 0.42433 0.42904 0.43414 0.44149 0.45507 0.46193 0.46528 0.47240 0.48255 0.48490 0.48824 0.49594 0.50449 0.50707 0.51657 0.52820 0.52998 0.53485 0.53908 0.54684 0.55813 0.56049 0.56502 0.56960 0.57730 0.58720 0.59159 0.59646 0.60993 0.61968 0.62190 0.62703 0.63076 0.63241 0.64122 0.64489 0.64752 0.65627 0.66136 0.66506 0.66773 0.67225 0.68252 0.68457 0.69309 0.69376 0.69833 0.70041 0.70786 0.71076 0.71428 0.71939 0.72062 0.72645 0.73258 0.73927 0.74302 0.75042 0.75439 0.75619 0.76613 0.76908 0.77257 0.78271 0.78705 0.79346 0.80276 0.81499 0.82768 0.83838 0.84337 0.85292 0.85521 0.86707 0.88012 0.88982 0.89678 0.90550 0.91089 0.91751 0.93347 0.93883 0.95539 0.95945 0.96941 0.98846 0.99020 1.00191 1.00551 1.01187 1.01994 1.02435 1.03906 1.04811 1.05419 1.06916 1.07978 1.09123 1.10240 1.10448 1.12437 1.12866 1.13980 1.15817 1.16306 1.16671 1.18446 1.19579 1.20434 1.20675 1.21766 1.22327 1.22827 1.25126 1.25657 1.27248 1.28147 1.29785 1.30290 1.31659 1.33162 1.34871 1.35839 1.36435 1.36974 1.37995 1.38410 1.39738 1.42162 1.43156 1.44834 1.45326 1.46722 1.47949 1.48539 1.49150 1.49728 1.50334 1.51518 1.51574 1.53255 1.53870 1.54689 1.55531 1.55646 1.56175 1.56465 1.57232 1.57502 1.58614 1.59659 1.59932 1.60431 1.61158 1.61255 1.62131 1.63515 1.64038 1.65226 1.65930 1.66414 1.67031 1.67543 1.68178 1.69285 1.70166 1.70849 1.71576 1.72030 1.73580 1.74300 1.75570 1.75718 1.77029 1.77189 1.77777 1.79443 1.79671 1.79702 1.82408 1.82934 1.83528 1.83610 1.84200 1.85684 1.86368 1.87867 1.89239 1.90147 1.90616 1.91935 1.93644 1.94160 1.95061 1.96249 1.97849 1.98570 1.99199 2.00056 2.02204 2.02773 2.05069 2.05580 2.07066 2.07353 2.08076 2.08367 2.08792 2.11420 2.13344 2.13829 2.15383 2.17134 2.17400 2.19700 2.20441 2.21547 2.23235 2.24244 2.26673 2.27454 2.29101 2.31057 2.32408 2.33544 2.34737 2.36405 2.37595 2.39210 2.41072 2.41185 2.41947 2.43590 2.44806 2.45198 2.47911 2.48695 2.50472 2.51727 2.52200 2.53500 2.53706 2.54086 2.55035 2.56211 2.56488 2.57629 2.58404 2.59093 2.59563 2.60812 2.60953 2.61692 2.62574 2.64497 2.65318 2.65772 2.66925 2.67237 2.69559 2.70248 2.71691 2.72137 2.73320 2.73763 2.74756 2.76115 2.77588 2.79234 2.79781 2.81230 2.82587 2.83541 2.84073 2.84622 2.85330 2.85634 2.87341 2.88217 2.89315 2.89491 2.89846 2.90754 2.91889 2.93122 2.94563 2.95286 2.95701 2.97810 2.99400 3.00415 3.02139 3.04203 3.04750 3.06242 3.07187 3.09195 3.10457 3.12323 3.15163 3.18146 3.18439 3.20536 3.23252 3.24431 3.25951 3.26551 3.27824 3.35520 3.35724 3.36810 3.37833 3.40473 3.43919 3.47993 3.52403 3.53930 3.56724 3.59279 3.60332 3.64413 3.66603 3.68803 3.75530 3.79211 3.80374 3.80535 3.81333 3.81428 3.82554 3.83395 3.83509 3.85923 3.86059 3.86942 3.95707 3.97190 4.04363 4.05035 4.06169 4.11910 4.12147 4.18007 4.19342 4.24596 4.30387 4.31887 4.34908 4.36848 4.59487 4.80733 4.84930 4.89792 5.09770 5.11401 5.12878 5.17938 5.22399 5.27573 5.40815 5.61382 5.80732 5.87323 23.59246 23.80149 23.83978 23.84534 23.89620 23.92200 23.93051 23.94643 23.95148 23.97629 23.98528 23.99401 24.01670 24.05669 24.08444 24.16649 35.57951 35.74290 49.89983 50.00916 50.05213 1-A. Mulliken charges: 1 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.465280 0.036193 -0.319641 0.238907 -0.181031 0.251442 0.052921 0.144590 -0.514093 -0.494173 -0.643306 -0.282314 0.599861 0.721931 -0.110838 -0.046840 -0.652740 -0.742009 -0.496668 -0.485084 -0.193472 0.172391 0.176409 0.183010 0.184044 0.160531 0.158033 0.146812 0.155580 0.154320 0.162969 0.378789 0.163999 0.171818 0.163641 0.164291 0.190664 0.162808 0.177668 0.178020 0.175848 -0.00000 4.1642 -1.8874 -1.7754 4.9046 -114.8611 -120.6756 -135.2105 -20.5488 -11.4605 -12.8992 8.7213 2.9068 -11.6281 -20.5488 -11.4605 -12.8992 97.2598 14.1133 -10.0311 12.8701 10.5586 43.6351 11.5653 3.3707 -33.0422 23.2485 -4714.3527 -2401.8376 -995.7802 -151.2193 -46.3771 -128.4554 -123.1670 -54.2468 -34.9131 -1248.5923 -1102.3327 -614.0855 -81.9164 -66.9158 -59.8929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HIRUELA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction CONF84 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.2959178 RMSD=4.276e-10 Dipole=1.3420511,1.1835878,0.7221018 Quadrupole=-2.3381567,12.6064074,-10.2682507,12.5193975,11.6904567,-5.5125652 PG=C01 [X(C16H20N2O3)] 0 -3.173987086 0.5876329215 2.1585267286 0 1.315326202 -2.129902999 0.6935757187 0 2.1362028964 -2.2961731721 -1.3965610487 0 -0.917509484 -0.450304997 -0.4140946509 0 -1.0060248989 0.8839661093 1.40059759 0 -2.2730350065 -0.5809809433 0.1527511051 0 -3.3664339671 -0.1346587823 -0.8605937729 0 -2.2707672771 0.358515992 1.369309933 0 -2.4794890296 -2.0172516951 0.6619782811 0 -3.1657503379 1.3191920182 -1.3094846858 0 -3.4509643162 -1.064850753 -2.0756264151 0 -0.2638897672 0.3582245151 0.3340406115 0 1.1371916859 0.7662383936 0.1191606482 0 2.1012537382 -0.157579649 -0.321599198 0 1.4878998902 2.1124868545 0.2542483917 0 2.7742344478 2.5688325718 -0.0493785369 0 3.3782606389 0.2966394201 -0.6531590279 0 3.7115481685 1.6401067139 -0.5135565593 0 1.8410069907 -1.6237974129 -0.427792343 0 3.1391028164 4.0184311821 0.1320288866 0 0.9632869519 -3.5330719003 0.6649638211 0 -4.3103047785 -0.194963486 -0.3063464916 0 -1.764322848 -2.2483878267 1.4549835386 0 -3.4907749369 -2.1296884074 1.0605460106 0 -2.331753405 -2.7312530426 -0.1481100307 0 -2.2328823094 1.4321905196 -1.869412851 0 -3.9870439701 1.6261436122 -1.9629363232 0 -3.1436063355 2.0135189873 -0.4640538969 0 -4.2202969459 -0.7026511042 -2.7640758494 0 -3.7151542524 -2.0877903753 -1.7987889415 0 -2.5010536442 -1.0908684214 -2.6169739561 0 -0.6539211033 1.4939614141 2.128040932 0 0.7352290969 2.8283590131 0.5673371828 0 4.1179389202 -0.4139959415 -1.0033639045 0 4.7132833854 1.9701206176 -0.7673442756 0 2.2756315773 4.6699513895 -0.0216806276 0 3.5076981774 4.1943084966 1.1490323663 0 3.9288088221 4.3191777929 -0.5602829937 0 1.8540843992 -4.1428844282 0.5059725847 0 0.2368368585 -3.72043713 -0.1268796044 0 0.5302978696 -3.7423672854 1.64055756 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.174,.5876,2.1585;1.3153,-2.1299,.6936;2.1362,-2.2962,-1.3966;-.9175,-.4503,-.4141;-1.006,.884,1.4006;-2.273,-.581,.1528;-3.3664,-.1347,-.8606;-2.2708,.3585,1.3693;-2.4795,-2.0173,.662;-3.1658,1.3192,-1.3095;-3.451,-1.0649,-2.0756;-.2639,.3582,.334;1.1372,.7662,.1192;2.1013,-.1576,-.3216;1.4879,2.1125,.2542;2.7742,2.5688,-.0494;3.3783,.2966,-.6532;3.7115,1.6401,-.5136;1.841,-1.6238,-.4278;3.1391,4.0184,.132;.9633,-3.5331,.665;-4.3103,-.195,-.3063;-1.7643,-2.2484,1.455;-3.4908,-2.1297,1.0605;-2.3318,-2.7313,-.1481;-2.2329,1.4322,-1.8694;-3.987,1.6261,-1.9629;-3.1436,2.0135,-.4641;-4.2203,-.7027,-2.7641;-3.7152,-2.0878,-1.7988;-2.5011,-1.0909,-2.617;-.6539,1.494,2.128;.7352,2.8284,.5673;4.1179,-.414,-1.0034;4.7133,1.9701,-.7673;2.2756,4.67,-.0217;3.5077,4.1943,1.149;3.9288,4.3192,-.5603;1.8541,-4.1429,.506;.2368,-3.7204,-.1269;.5303,-3.7424,1.6406; oldchk=opt-b3lyp-pople.chk #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 CONF84 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 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 5.6000000 5.6000000 5.6000000 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 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 603 A 582 A 582 916 603 77 77 1740.1190569726 41 41 41 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 -0.0455723650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.448396 0.000000 7.010927 2.251701 0.000000 3.575946 3.005585 3.701031 0.000000 2.315671 3.869361 5.273611 2.254157 0.000000 2.490082 3.945629 4.978316 1.475073 2.304019 0.000000 3.110278 5.321214 5.936196 2.509228 3.423757 1.556147 0.000000 1.221132 4.416889 5.841130 2.380342 1.369909 1.537100 2.533017 0.000000 3.083409 3.796618 5.061620 2.460292 3.336723 1.537794 2.578576 2.487600 0.000000 3.544341 5.999046 6.417878 2.997904 3.492618 2.558463 1.534751 2.983259 3.935667 0.000000 4.553622 5.614298 5.761399 3.091399 4.675441 2.566576 1.532549 3.909786 3.057010 2.520313 0.000000 3.442389 2.968833 3.975079 1.280877 1.401682 2.225227 3.360932 2.258172 3.264860 3.470652 4.241354 0.000000 4.772544 2.957925 3.560028 2.446658 2.499864 3.666848 4.696188 3.652848 4.595960 4.567504 5.405659 1.475018 0.000000 5.876609 2.353364 2.393814 3.034333 3.702156 4.420258 5.494238 4.715941 5.040735 5.558606 5.892952 2.507952 1.406103 0.000000 5.261620 4.268567 4.752026 3.577790 3.007165 4.627062 5.464165 4.295038 5.741181 4.973031 6.317925 2.480437 1.397723 2.420951 0.000000 6.646904 4.975792 5.088248 4.783010 4.385381 5.952908 6.758309 5.687725 7.009979 6.199426 7.487485 3.776771 2.440832 2.821406 1.398248 0.000000 7.135980 3.457962 2.969517 4.366774 4.876969 5.775539 6.761653 6.000477 6.434043 6.655859 7.107417 3.774071 2.416483 1.395347 2.773834 2.427398 0.000000 7.460451 4.627313 4.330786 5.080147 5.146963 6.418133 7.305345 6.401231 7.286089 6.930637 7.813990 4.262130 2.791288 2.421068 2.399433 1.398767 1.391213 0.000000 6.060498 1.337890 1.215624 2.997780 4.211589 4.283671 5.433442 4.905694 4.473152 5.874197 5.570704 2.989881 2.550840 1.492917 3.814405 4.311874 2.470226 3.762891 0.000000 7.465398 6.437663 6.573935 6.060029 5.349413 7.102553 7.781739 6.647747 8.263104 7.008211 8.610603 5.001828 3.818975 4.326890 2.524685 1.505780 3.811227 2.530000 5.816631 0.000000 6.027269 1.446939 2.674983 3.768981 4.891786 4.410327 5.711657 5.108783 3.761705 6.670222 5.752266 4.093612 4.337305 3.696244 5.684737 6.404924 4.715531 5.975251 2.368510 7.876763 0.000000 2.824761 6.032542 6.867395 3.404096 3.872469 2.123734 1.096229 2.697013 2.758672 2.146848 2.150703 4.133955 5.547989 6.411686 6.265602 7.608896 7.712068 8.231679 6.316245 8.569629 6.316422 0.000000 3.244247 3.174590 4.831945 2.728305 3.223293 2.175969 3.520868 2.657023 1.092586 4.725877 4.087875 3.209710 4.392173 4.740296 5.570991 6.787284 6.112904 6.998622 4.115017 8.066400 3.116793 3.714951 0.000000 2.947838 4.820091 6.142310 3.408312 3.920680 2.169211 2.772432 2.788353 1.092793 4.197316 3.312256 4.138878 5.539916 6.088540 6.590400 7.909385 7.483816 8.280254 5.558685 9.089378 4.686645 2.506628 1.774911 0.000000 4.128551 3.790943 4.659459 2.696953 4.150405 2.172012 2.884527 3.442812 1.089893 4.295398 2.782957 3.748787 4.933301 5.128883 6.181704 7.360147 6.482860 7.467518 4.326270 8.692927 3.487305 3.220632 1.767780 1.779343 0.000000 4.221759 5.643333 5.763089 2.718813 3.535350 2.853703 2.181209 3.412263 4.285721 1.093861 2.785940 3.144128 3.969297 4.869069 4.337852 5.447541 5.852664 6.100642 5.292816 6.289088 6.425916 3.067000 4.981748 4.780579 4.506320 0.000000 4.327358 7.019977 7.293799 4.016540 4.555290 3.505048 2.168119 3.956811 4.736795 1.093500 2.746185 4.554734 5.597531 6.553093 5.926841 7.089799 7.598079 7.833851 6.847259 7.803454 7.617686 2.482986 5.624470 4.847061 5.002048 1.767328 0.000000 2.985298 6.195977 6.878910 3.320908 3.053206 2.805312 2.195806 2.619562 4.237465 1.094227 3.488265 3.416098 4.496785 5.678250 4.687921 5.958286 6.746717 6.865496 6.170718 6.621739 6.993277 2.502689 4.873292 4.428442 4.824084 1.772680 1.762979 0.000000 5.195345 6.680982 6.694363 4.061342 5.494852 3.509204 2.162161 4.691654 4.061580 2.704765 1.094086 5.135849 6.258864 6.798882 7.044061 8.185087 7.949379 8.571320 6.560955 9.210690 6.829285 2.511231 5.120700 4.146851 3.811181 3.050867 2.473766 3.718460 0.000000 4.807400 5.614213 5.868866 3.524990 5.138754 2.856342 2.194661 4.255293 2.754491 3.485512 1.092173 4.737423 5.947207 6.303840 6.994931 8.176597 7.570635 8.408623 5.741589 9.380556 5.481490 2.482817 3.797179 2.868431 2.247795 3.819998 3.727489 4.350738 1.762260 0.000000 5.106429 5.157915 4.944322 2.787582 4.719742 2.825483 2.179012 4.247847 3.407371 2.821301 1.093647 3.976589 4.916514 5.226950 5.866613 6.914812 6.352014 7.104858 4.891832 8.091559 5.360702 3.068393 4.296913 3.947512 2.968975 2.645107 3.165136 3.832122 1.768657 1.771248 0.000000 2.678263 4.366694 5.879858 3.211246 1.012544 3.290697 4.352249 2.116389 4.220267 4.261034 5.660547 2.158810 2.788058 4.039717 2.912228 4.201042 5.042533 5.104578 4.741030 4.974338 5.479692 4.706150 3.961209 4.724206 5.084134 4.298438 5.278568 3.631450 6.440260 6.133522 5.710377 0.000000 4.778568 4.993677 5.663961 3.800578 2.739882 4.565647 5.257576 3.972317 5.815781 4.584505 6.298139 2.674739 2.148203 3.401773 1.084901 2.145981 3.858086 3.382122 4.694116 2.717420 6.366266 5.946530 5.727917 6.533345 6.389643 4.086162 5.490671 4.095497 6.937116 7.040809 5.997809 2.479143 0.000000 8.010805 3.698456 2.761245 5.069941 5.806784 6.496848 7.490945 6.858711 6.990697 7.493316 7.672135 4.646009 3.396744 2.144195 3.857695 3.407770 1.083868 2.150442 2.641841 4.679065 4.739597 8.459852 6.633963 8.068200 6.906495 6.670186 8.412710 7.675528 8.526993 8.049325 6.846383 6.018027 4.941932 0.000000 8.525317 5.521829 5.023795 6.139143 6.212100 7.494220 8.349888 7.479273 8.347339 7.924443 8.807814 5.346355 3.876036 3.398308 3.386299 2.152636 2.143796 1.084800 4.613189 2.735415 6.811689 9.291138 8.043254 9.351801 8.492285 7.053591 8.788826 7.862861 9.536221 9.411115 8.052170 6.116933 4.282857 2.468634 0.000000 7.149613 6.904477 7.101875 6.047079 5.208246 6.949323 7.457946 6.418183 8.233908 6.518793 8.360655 5.016642 4.068766 4.839981 2.690220 2.159646 4.554164 3.388769 6.321796 1.092560 8.335666 8.192862 8.146483 8.980967 8.719049 5.850120 7.228717 6.051485 8.864687 9.204059 7.920815 4.826023 2.472093 5.495846 3.713118 0.000000 7.659772 6.708918 7.105448 6.602898 5.603155 7.563917 8.368527 6.939199 8.641013 7.671083 9.299471 5.441013 4.293204 4.804141 3.035491 2.148565 4.296100 3.054456 6.254166 1.095943 8.149893 9.083227 8.330435 9.432889 9.151239 7.049438 8.511814 7.183157 9.950605 10.016188 8.844264 5.056620 3.144960 5.122663 3.173791 1.764878 0.000000 8.471485 7.070580 6.904757 6.801187 6.324422 7.936173 8.552626 7.605584 9.094534 7.739121 9.259864 5.836753 4.569261 4.841310 3.389835 2.158188 4.061101 2.688272 6.300431 1.092419 8.482534 9.398135 8.922218 9.963192 9.437855 6.929282 8.478242 7.439380 9.822596 10.050538 8.651110 6.017503 3.700408 4.757628 2.485225 1.773733 1.764847 0.000000 7.098608 2.092259 2.666377 4.707802 5.852333 5.463061 6.722142 6.166227 4.829339 7.637336 6.654509 4.977485 4.976248 4.077821 6.271134 6.797223 4.834881 6.158945 2.686613 8.270319 1.091178 7.365164 4.193162 5.738295 4.465620 7.309392 8.572979 7.988690 7.708861 6.368026 6.167238 6.379281 7.060725 4.616031 6.867691 8.838676 8.523893 8.777692 0.000000 5.951157 2.089518 2.692250 3.479766 5.007836 4.029123 5.136118 5.016425 3.301752 6.194676 4.944657 4.135052 4.582732 4.025906 5.977744 6.782279 5.126638 6.399888 2.657030 8.269236 1.090803 5.756533 2.945142 4.223216 2.752561 5.973735 7.056784 6.664783 5.993987 4.591193 4.539961 5.750484 6.604322 5.173367 7.268509 8.635182 8.658504 8.857421 1.787303 0.000000 5.721794 2.028074 3.727532 4.141910 4.880659 4.479577 5.869910 4.973609 3.604505 6.926969 6.068737 4.376365 4.796925 4.378203 6.092468 6.908139 5.448450 6.612986 3.237957 8.325354 1.087689 6.309195 2.744394 4.371061 3.523212 6.836015 7.887487 7.145431 7.156034 5.708817 5.860556 5.390654 6.660949 5.562333 7.478494 8.750790 8.491015 9.021202 1.788885 1.791769 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8403,-1.7194,-2.0102;.565,2.3839,-.8913;1.3241,2.9513,1.1513;-.9929,.1637,.4039;-.6794,-1.2548,-1.3196;-2.328,-.185,-.1172;-3.2036,-.8831,.9634;-2.0451,-1.1589,-1.2722;-2.9924,1.0706,-.7062;-2.5401,-2.1614,1.4936;-3.5615,.0557,2.1207;-.1272,-.4455,-.3172;1.3341,-.3695,-.1317;1.9585,.8423,.2133;2.0955,-1.5398,-.1964;3.4651,-1.5398,.0851;3.3191,.8434,.5229;4.063,-.3302,.4542;1.2439,2.1528,.2382;4.2722,-2.8066,-.0199;-.2176,3.6,-.9363;-4.1262,-1.1662,.4433;-2.4024,1.4605,-1.5391;-3.9929,.8263,-1.0717;-3.0678,1.8502,.0516;-1.611,-1.9311,2.023;-3.2086,-2.6667,2.1961;-2.3107,-2.8708,.6927;-4.1625,-.4827,2.8595;-4.1442,.9187,1.7913;-2.6611,.4215,2.6223;-.1626,-1.771,-2.0208;1.6068,-2.4786,-.4351;3.7977,1.7757,.7995;5.1217,-.305,.6891;3.6658,-3.6866,.2072;4.6607,-2.9278,-1.0375;5.1281,-2.79,.6588;.4333,4.4716,-.8499;-.9525,3.602,-.1301;-.7111,3.5905,-1.9055; 0.4208436 0.2392521 0.1868232 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= 582 RedAO= T EigKep= 1.08D-06 NBF= 582 NBsUse= 579 1.00D-06 EigRej= 8.18D-07 NBFU= 579 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= 602 602 602 602 602 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.295917838202 -957.295917838130 0.000000000072 -957.295917838181 -0.000000000051 -957.295917838 3 9.532052434639e+02 -5.711352480555e+03 2.060775176342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549008372 LenY= 7548644160 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 4.4882 276.25 0.0136 0.000 75 78 -0.34362 75 80 -0.12276 76 78 0.56351 76 79 0.10943 76 80 0.10627 -957.130980893 2 Singlet-A 4.6706 265.46 0.0939 0.000 75 78 0.28744 77 78 0.59527 77 79 -0.19217 3 Singlet-A 4.6927 264.20 0.0422 0.000 74 78 -0.14702 74 79 0.11901 75 78 0.41817 76 78 0.29179 77 78 -0.33500 77 79 -0.25990 4 Singlet-A 5.1262 241.86 0.1319 0.000 73 78 0.19474 73 79 -0.10243 74 78 0.44077 75 78 0.19708 76 78 0.17913 76 79 -0.22124 77 79 0.32622 5 Singlet-A 5.2662 235.43 0.0845 0.000 73 78 0.13994 74 78 -0.26714 74 79 0.10264 75 78 0.17276 75 80 -0.11599 76 79 0.38787 76 80 0.13160 77 79 0.39192 6 Singlet-A 5.3345 232.42 0.1270 0.000 73 78 0.10299 74 78 -0.29729 75 78 -0.12584 75 79 0.38674 75 80 0.17700 76 78 0.11224 76 79 -0.22510 76 80 -0.22734 77 79 0.23416 7 Singlet-A 5.4108 229.14 0.0726 0.000 73 78 0.40443 73 79 -0.21282 74 78 -0.20149 74 79 -0.15392 75 79 -0.27225 75 80 -0.12909 76 79 -0.21391 77 79 -0.17240 8 Singlet-A 5.5739 222.44 0.1545 0.000 72 78 -0.17056 73 78 0.29835 74 78 0.11774 75 80 0.24543 76 79 0.36874 76 80 -0.25923 77 79 -0.10958 77 80 -0.20891 9 Singlet-A 5.6380 219.91 0.1509 0.000 72 78 0.11734 73 78 0.28231 74 78 0.12197 75 79 0.46205 75 80 -0.18106 76 80 0.28533 77 79 -0.10279 77 80 -0.12844 10 Singlet-A 5.8286 212.72 0.1455 0.000 74 78 0.10751 74 79 -0.21804 75 80 0.24281 76 79 0.10119 77 80 0.57340 PT13882.100S 2024-08-22T18:49:11.000 -19.17716 -19.12378 -19.11801 -14.36552 -14.30523 -10.31684 -10.29010 -10.26513 -10.21943 -10.21904 -10.21073 -10.20508 -10.19906 -10.19111 -10.18955 -10.18468 -10.17909 -10.16644 -10.16343 -10.15177 -10.15027 -1.11933 -1.06848 -1.03149 -1.00613 -0.89105 -0.88428 -0.81783 -0.79861 -0.77863 -0.74403 -0.74147 -0.69727 -0.69016 -0.67393 -0.63778 -0.62467 -0.61127 -0.60312 -0.57235 -0.56088 -0.54474 -0.51826 -0.50198 -0.49234 -0.48897 -0.47909 -0.47262 -0.46421 -0.45407 -0.44507 -0.44201 -0.43374 -0.42633 -0.42182 -0.41027 -0.40497 -0.39336 -0.38921 -0.38576 -0.38251 -0.37822 -0.37390 -0.37214 -0.36172 -0.35956 -0.35313 -0.33993 -0.33764 -0.32967 -0.31877 -0.31070 -0.30086 -0.27951 -0.26525 -0.26048 -0.25454 -0.06170 -0.04020 -0.01433 0.00330 0.01051 0.01442 0.01663 0.02100 0.02866 0.03001 0.03453 0.03936 0.04263 0.04454 0.04899 0.05299 0.05763 0.05964 0.06428 0.06880 0.07421 0.07774 0.07860 0.08177 0.08794 0.08939 0.09372 0.09886 0.10225 0.10489 0.10796 0.11155 0.11366 0.12082 0.12274 0.12653 0.12763 0.13294 0.13569 0.13655 0.14293 0.14960 0.15189 0.15352 0.15722 0.15872 0.16324 0.16576 0.16899 0.17233 0.17505 0.18100 0.18516 0.18699 0.18758 0.19180 0.19526 0.19730 0.20185 0.20621 0.20800 0.21146 0.21233 0.21618 0.21745 0.22125 0.22370 0.22646 0.22883 0.23465 0.23712 0.23935 0.24251 0.24360 0.24844 0.25157 0.25650 0.25749 0.26147 0.26336 0.26492 0.27177 0.27312 0.27554 0.27612 0.28000 0.28390 0.28825 0.29101 0.29397 0.29545 0.29607 0.29903 0.30369 0.30955 0.31381 0.31749 0.31849 0.32443 0.33058 0.33530 0.34005 0.34149 0.34511 0.34882 0.35234 0.35924 0.36314 0.36611 0.37259 0.37493 0.38162 0.38718 0.38881 0.39890 0.39980 0.40601 0.41057 0.42433 0.42904 0.43414 0.44149 0.45507 0.46193 0.46528 0.47240 0.48255 0.48490 0.48824 0.49594 0.50449 0.50707 0.51657 0.52820 0.52998 0.53485 0.53908 0.54684 0.55813 0.56049 0.56502 0.56960 0.57730 0.58720 0.59159 0.59646 0.60993 0.61968 0.62190 0.62703 0.63076 0.63241 0.64122 0.64489 0.64752 0.65627 0.66136 0.66506 0.66773 0.67225 0.68252 0.68457 0.69309 0.69376 0.69833 0.70041 0.70786 0.71076 0.71428 0.71939 0.72062 0.72645 0.73258 0.73927 0.74302 0.75042 0.75439 0.75619 0.76613 0.76908 0.77257 0.78271 0.78705 0.79346 0.80276 0.81499 0.82768 0.83838 0.84337 0.85292 0.85521 0.86707 0.88012 0.88982 0.89678 0.90550 0.91089 0.91751 0.93347 0.93883 0.95539 0.95945 0.96941 0.98846 0.99020 1.00191 1.00551 1.01187 1.01994 1.02435 1.03906 1.04811 1.05419 1.06916 1.07978 1.09123 1.10240 1.10448 1.12437 1.12866 1.13980 1.15817 1.16306 1.16671 1.18446 1.19579 1.20434 1.20675 1.21766 1.22327 1.22827 1.25126 1.25657 1.27248 1.28147 1.29785 1.30290 1.31659 1.33162 1.34871 1.35839 1.36435 1.36974 1.37995 1.38410 1.39738 1.42162 1.43156 1.44834 1.45326 1.46722 1.47949 1.48539 1.49150 1.49728 1.50334 1.51518 1.51574 1.53255 1.53870 1.54689 1.55531 1.55646 1.56175 1.56465 1.57232 1.57502 1.58614 1.59659 1.59932 1.60431 1.61158 1.61255 1.62131 1.63515 1.64038 1.65226 1.65930 1.66414 1.67031 1.67543 1.68178 1.69285 1.70166 1.70849 1.71576 1.72030 1.73580 1.74300 1.75570 1.75718 1.77029 1.77189 1.77777 1.79443 1.79671 1.79702 1.82408 1.82934 1.83528 1.83610 1.84200 1.85684 1.86368 1.87867 1.89239 1.90147 1.90616 1.91935 1.93644 1.94160 1.95061 1.96249 1.97849 1.98570 1.99199 2.00056 2.02204 2.02773 2.05069 2.05580 2.07066 2.07353 2.08076 2.08367 2.08792 2.11420 2.13344 2.13829 2.15383 2.17134 2.17400 2.19700 2.20441 2.21547 2.23235 2.24244 2.26673 2.27454 2.29101 2.31057 2.32408 2.33544 2.34737 2.36405 2.37595 2.39210 2.41072 2.41185 2.41947 2.43590 2.44806 2.45198 2.47911 2.48695 2.50472 2.51727 2.52200 2.53500 2.53706 2.54086 2.55035 2.56211 2.56488 2.57629 2.58404 2.59093 2.59563 2.60812 2.60953 2.61692 2.62574 2.64497 2.65318 2.65772 2.66925 2.67237 2.69559 2.70248 2.71691 2.72137 2.73320 2.73763 2.74756 2.76115 2.77588 2.79234 2.79781 2.81230 2.82587 2.83541 2.84073 2.84622 2.85330 2.85634 2.87341 2.88217 2.89315 2.89491 2.89846 2.90754 2.91889 2.93122 2.94563 2.95286 2.95701 2.97810 2.99400 3.00415 3.02139 3.04203 3.04750 3.06242 3.07187 3.09195 3.10457 3.12323 3.15163 3.18146 3.18439 3.20536 3.23252 3.24431 3.25951 3.26551 3.27824 3.35520 3.35724 3.36810 3.37833 3.40473 3.43919 3.47993 3.52403 3.53930 3.56724 3.59279 3.60332 3.64413 3.66603 3.68803 3.75530 3.79211 3.80374 3.80535 3.81333 3.81428 3.82554 3.83395 3.83509 3.85923 3.86059 3.86942 3.95707 3.97190 4.04363 4.05035 4.06169 4.11910 4.12147 4.18007 4.19342 4.24596 4.30387 4.31887 4.34908 4.36848 4.59487 4.80733 4.84930 4.89792 5.09770 5.11401 5.12878 5.17938 5.22399 5.27573 5.40815 5.61382 5.80732 5.87323 23.59246 23.80149 23.83978 23.84534 23.89620 23.92200 23.93051 23.94643 23.95148 23.97629 23.98528 23.99401 24.01670 24.05669 24.08444 24.16649 35.57951 35.74290 49.89983 50.00916 50.05213 1-A. Mulliken charges: 1 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.465280 0.036193 -0.319641 0.238907 -0.181031 0.251442 0.052921 0.144590 -0.514093 -0.494173 -0.643306 -0.282314 0.599861 0.721930 -0.110838 -0.046840 -0.652739 -0.742009 -0.496668 -0.485084 -0.193472 0.172391 0.176409 0.183010 0.184044 0.160531 0.158033 0.146812 0.155580 0.154320 0.162969 0.378789 0.163999 0.171818 0.163641 0.164291 0.190664 0.162808 0.177668 0.178020 0.175848 -0.00000 4.1642 -1.8874 -1.7754 4.9046 -114.8611 -120.6756 -135.2105 -20.5488 -11.4605 -12.8992 8.7213 2.9068 -11.6281 -20.5488 -11.4605 -12.8992 97.2598 14.1133 -10.0311 12.8701 10.5586 43.6351 11.5653 3.3707 -33.0422 23.2485 -4714.3527 -2401.8376 -995.7802 -151.2193 -46.3771 -128.4554 -123.1670 -54.2468 -34.9131 -1248.5923 -1102.3327 -614.0855 -81.9164 -66.9158 -59.8929 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HIRUELA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum CONF84 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.2959178 RMSD=4.425e-10 PG=C01 [X(C16H20N2O3)] 0 -3.173987086 0.5876329215 2.1585267286 0 1.315326202 -2.129902999 0.6935757187 0 2.1362028964 -2.2961731721 -1.3965610487 0 -0.917509484 -0.450304997 -0.4140946509 0 -1.0060248989 0.8839661093 1.40059759 0 -2.2730350065 -0.5809809433 0.1527511051 0 -3.3664339671 -0.1346587823 -0.8605937729 0 -2.2707672771 0.358515992 1.369309933 0 -2.4794890296 -2.0172516951 0.6619782811 0 -3.1657503379 1.3191920182 -1.3094846858 0 -3.4509643162 -1.064850753 -2.0756264151 0 -0.2638897672 0.3582245151 0.3340406115 0 1.1371916859 0.7662383936 0.1191606482 0 2.1012537382 -0.157579649 -0.321599198 0 1.4878998902 2.1124868545 0.2542483917 0 2.7742344478 2.5688325718 -0.0493785369 0 3.3782606389 0.2966394201 -0.6531590279 0 3.7115481685 1.6401067139 -0.5135565593 0 1.8410069907 -1.6237974129 -0.427792343 0 3.1391028164 4.0184311821 0.1320288866 0 0.9632869519 -3.5330719003 0.6649638211 0 -4.3103047785 -0.194963486 -0.3063464916 0 -1.764322848 -2.2483878267 1.4549835386 0 -3.4907749369 -2.1296884074 1.0605460106 0 -2.331753405 -2.7312530426 -0.1481100307 0 -2.2328823094 1.4321905196 -1.869412851 0 -3.9870439701 1.6261436122 -1.9629363232 0 -3.1436063355 2.0135189873 -0.4640538969 0 -4.2202969459 -0.7026511042 -2.7640758494 0 -3.7151542524 -2.0877903753 -1.7987889415 0 -2.5010536442 -1.0908684214 -2.6169739561 0 -0.6539211033 1.4939614141 2.128040932 0 0.7352290969 2.8283590131 0.5673371828 0 4.1179389202 -0.4139959415 -1.0033639045 0 4.7132833854 1.9701206176 -0.7673442756 0 2.2756315773 4.6699513895 -0.0216806276 0 3.5076981774 4.1943084966 1.1490323663 0 3.9288088221 4.3191777929 -0.5602829937 0 1.8540843992 -4.1428844282 0.5059725847 0 0.2368368585 -3.72043713 -0.1268796044 0 0.5302978696 -3.7423672854 1.64055756 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C16H20N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.174,.5876,2.1585;1.3153,-2.1299,.6936;2.1362,-2.2962,-1.3966;-.9175,-.4503,-.4141;-1.006,.884,1.4006;-2.273,-.581,.1528;-3.3664,-.1347,-.8606;-2.2708,.3585,1.3693;-2.4795,-2.0173,.662;-3.1658,1.3192,-1.3095;-3.451,-1.0649,-2.0756;-.2639,.3582,.334;1.1372,.7662,.1192;2.1013,-.1576,-.3216;1.4879,2.1125,.2542;2.7742,2.5688,-.0494;3.3783,.2966,-.6532;3.7115,1.6401,-.5136;1.841,-1.6238,-.4278;3.1391,4.0184,.132;.9633,-3.5331,.665;-4.3103,-.195,-.3063;-1.7643,-2.2484,1.455;-3.4908,-2.1297,1.0605;-2.3318,-2.7313,-.1481;-2.2329,1.4322,-1.8694;-3.987,1.6261,-1.9629;-3.1436,2.0135,-.4641;-4.2203,-.7027,-2.7641;-3.7152,-2.0878,-1.7988;-2.5011,-1.0909,-2.617;-.6539,1.494,2.128;.7352,2.8284,.5673;4.1179,-.414,-1.0034;4.7133,1.9701,-.7673;2.2756,4.67,-.0217;3.5077,4.1943,1.149;3.9288,4.3192,-.5603;1.8541,-4.1429,.506;.2368,-3.7204,-.1269;.5303,-3.7424,1.6406; oldchk=opt-b3lyp-pople.chk #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 CONF84 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 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 5.6000000 5.6000000 5.6000000 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 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 1125 A 999 A 999 1438 1125 77 77 1740.1190569726 41 41 41 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 -0.0455723650 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.448396 0.000000 7.010927 2.251701 0.000000 3.575946 3.005585 3.701031 0.000000 2.315671 3.869361 5.273611 2.254157 0.000000 2.490082 3.945629 4.978316 1.475073 2.304019 0.000000 3.110278 5.321214 5.936196 2.509228 3.423757 1.556147 0.000000 1.221132 4.416889 5.841130 2.380342 1.369909 1.537100 2.533017 0.000000 3.083409 3.796618 5.061620 2.460292 3.336723 1.537794 2.578576 2.487600 0.000000 3.544341 5.999046 6.417878 2.997904 3.492618 2.558463 1.534751 2.983259 3.935667 0.000000 4.553622 5.614298 5.761399 3.091399 4.675441 2.566576 1.532549 3.909786 3.057010 2.520313 0.000000 3.442389 2.968833 3.975079 1.280877 1.401682 2.225227 3.360932 2.258172 3.264860 3.470652 4.241354 0.000000 4.772544 2.957925 3.560028 2.446658 2.499864 3.666848 4.696188 3.652848 4.595960 4.567504 5.405659 1.475018 0.000000 5.876609 2.353364 2.393814 3.034333 3.702156 4.420258 5.494238 4.715941 5.040735 5.558606 5.892952 2.507952 1.406103 0.000000 5.261620 4.268567 4.752026 3.577790 3.007165 4.627062 5.464165 4.295038 5.741181 4.973031 6.317925 2.480437 1.397723 2.420951 0.000000 6.646904 4.975792 5.088248 4.783010 4.385381 5.952908 6.758309 5.687725 7.009979 6.199426 7.487485 3.776771 2.440832 2.821406 1.398248 0.000000 7.135980 3.457962 2.969517 4.366774 4.876969 5.775539 6.761653 6.000477 6.434043 6.655859 7.107417 3.774071 2.416483 1.395347 2.773834 2.427398 0.000000 7.460451 4.627313 4.330786 5.080147 5.146963 6.418133 7.305345 6.401231 7.286089 6.930637 7.813990 4.262130 2.791288 2.421068 2.399433 1.398767 1.391213 0.000000 6.060498 1.337890 1.215624 2.997780 4.211589 4.283671 5.433442 4.905694 4.473152 5.874197 5.570704 2.989881 2.550840 1.492917 3.814405 4.311874 2.470226 3.762891 0.000000 7.465398 6.437663 6.573935 6.060029 5.349413 7.102553 7.781739 6.647747 8.263104 7.008211 8.610603 5.001828 3.818975 4.326890 2.524685 1.505780 3.811227 2.530000 5.816631 0.000000 6.027269 1.446939 2.674983 3.768981 4.891786 4.410327 5.711657 5.108783 3.761705 6.670222 5.752266 4.093612 4.337305 3.696244 5.684737 6.404924 4.715531 5.975251 2.368510 7.876763 0.000000 2.824761 6.032542 6.867395 3.404096 3.872469 2.123734 1.096229 2.697013 2.758672 2.146848 2.150703 4.133955 5.547989 6.411686 6.265602 7.608896 7.712068 8.231679 6.316245 8.569629 6.316422 0.000000 3.244247 3.174590 4.831945 2.728305 3.223293 2.175969 3.520868 2.657023 1.092586 4.725877 4.087875 3.209710 4.392173 4.740296 5.570991 6.787284 6.112904 6.998622 4.115017 8.066400 3.116793 3.714951 0.000000 2.947838 4.820091 6.142310 3.408312 3.920680 2.169211 2.772432 2.788353 1.092793 4.197316 3.312256 4.138878 5.539916 6.088540 6.590400 7.909385 7.483816 8.280254 5.558685 9.089378 4.686645 2.506628 1.774911 0.000000 4.128551 3.790943 4.659459 2.696953 4.150405 2.172012 2.884527 3.442812 1.089893 4.295398 2.782957 3.748787 4.933301 5.128883 6.181704 7.360147 6.482860 7.467518 4.326270 8.692927 3.487305 3.220632 1.767780 1.779343 0.000000 4.221759 5.643333 5.763089 2.718813 3.535350 2.853703 2.181209 3.412263 4.285721 1.093861 2.785940 3.144128 3.969297 4.869069 4.337852 5.447541 5.852664 6.100642 5.292816 6.289088 6.425916 3.067000 4.981748 4.780579 4.506320 0.000000 4.327358 7.019977 7.293799 4.016540 4.555290 3.505048 2.168119 3.956811 4.736795 1.093500 2.746185 4.554734 5.597531 6.553093 5.926841 7.089799 7.598079 7.833851 6.847259 7.803454 7.617686 2.482986 5.624470 4.847061 5.002048 1.767328 0.000000 2.985298 6.195977 6.878910 3.320908 3.053206 2.805312 2.195806 2.619562 4.237465 1.094227 3.488265 3.416098 4.496785 5.678250 4.687921 5.958286 6.746717 6.865496 6.170718 6.621739 6.993277 2.502689 4.873292 4.428442 4.824084 1.772680 1.762979 0.000000 5.195345 6.680982 6.694363 4.061342 5.494852 3.509204 2.162161 4.691654 4.061580 2.704765 1.094086 5.135849 6.258864 6.798882 7.044061 8.185087 7.949379 8.571320 6.560955 9.210690 6.829285 2.511231 5.120700 4.146851 3.811181 3.050867 2.473766 3.718460 0.000000 4.807400 5.614213 5.868866 3.524990 5.138754 2.856342 2.194661 4.255293 2.754491 3.485512 1.092173 4.737423 5.947207 6.303840 6.994931 8.176597 7.570635 8.408623 5.741589 9.380556 5.481490 2.482817 3.797179 2.868431 2.247795 3.819998 3.727489 4.350738 1.762260 0.000000 5.106429 5.157915 4.944322 2.787582 4.719742 2.825483 2.179012 4.247847 3.407371 2.821301 1.093647 3.976589 4.916514 5.226950 5.866613 6.914812 6.352014 7.104858 4.891832 8.091559 5.360702 3.068393 4.296913 3.947512 2.968975 2.645107 3.165136 3.832122 1.768657 1.771248 0.000000 2.678263 4.366694 5.879858 3.211246 1.012544 3.290697 4.352249 2.116389 4.220267 4.261034 5.660547 2.158810 2.788058 4.039717 2.912228 4.201042 5.042533 5.104578 4.741030 4.974338 5.479692 4.706150 3.961209 4.724206 5.084134 4.298438 5.278568 3.631450 6.440260 6.133522 5.710377 0.000000 4.778568 4.993677 5.663961 3.800578 2.739882 4.565647 5.257576 3.972317 5.815781 4.584505 6.298139 2.674739 2.148203 3.401773 1.084901 2.145981 3.858086 3.382122 4.694116 2.717420 6.366266 5.946530 5.727917 6.533345 6.389643 4.086162 5.490671 4.095497 6.937116 7.040809 5.997809 2.479143 0.000000 8.010805 3.698456 2.761245 5.069941 5.806784 6.496848 7.490945 6.858711 6.990697 7.493316 7.672135 4.646009 3.396744 2.144195 3.857695 3.407770 1.083868 2.150442 2.641841 4.679065 4.739597 8.459852 6.633963 8.068200 6.906495 6.670186 8.412710 7.675528 8.526993 8.049325 6.846383 6.018027 4.941932 0.000000 8.525317 5.521829 5.023795 6.139143 6.212100 7.494220 8.349888 7.479273 8.347339 7.924443 8.807814 5.346355 3.876036 3.398308 3.386299 2.152636 2.143796 1.084800 4.613189 2.735415 6.811689 9.291138 8.043254 9.351801 8.492285 7.053591 8.788826 7.862861 9.536221 9.411115 8.052170 6.116933 4.282857 2.468634 0.000000 7.149613 6.904477 7.101875 6.047079 5.208246 6.949323 7.457946 6.418183 8.233908 6.518793 8.360655 5.016642 4.068766 4.839981 2.690220 2.159646 4.554164 3.388769 6.321796 1.092560 8.335666 8.192862 8.146483 8.980967 8.719049 5.850120 7.228717 6.051485 8.864687 9.204059 7.920815 4.826023 2.472093 5.495846 3.713118 0.000000 7.659772 6.708918 7.105448 6.602898 5.603155 7.563917 8.368527 6.939199 8.641013 7.671083 9.299471 5.441013 4.293204 4.804141 3.035491 2.148565 4.296100 3.054456 6.254166 1.095943 8.149893 9.083227 8.330435 9.432889 9.151239 7.049438 8.511814 7.183157 9.950605 10.016188 8.844264 5.056620 3.144960 5.122663 3.173791 1.764878 0.000000 8.471485 7.070580 6.904757 6.801187 6.324422 7.936173 8.552626 7.605584 9.094534 7.739121 9.259864 5.836753 4.569261 4.841310 3.389835 2.158188 4.061101 2.688272 6.300431 1.092419 8.482534 9.398135 8.922218 9.963192 9.437855 6.929282 8.478242 7.439380 9.822596 10.050538 8.651110 6.017503 3.700408 4.757628 2.485225 1.773733 1.764847 0.000000 7.098608 2.092259 2.666377 4.707802 5.852333 5.463061 6.722142 6.166227 4.829339 7.637336 6.654509 4.977485 4.976248 4.077821 6.271134 6.797223 4.834881 6.158945 2.686613 8.270319 1.091178 7.365164 4.193162 5.738295 4.465620 7.309392 8.572979 7.988690 7.708861 6.368026 6.167238 6.379281 7.060725 4.616031 6.867691 8.838676 8.523893 8.777692 0.000000 5.951157 2.089518 2.692250 3.479766 5.007836 4.029123 5.136118 5.016425 3.301752 6.194676 4.944657 4.135052 4.582732 4.025906 5.977744 6.782279 5.126638 6.399888 2.657030 8.269236 1.090803 5.756533 2.945142 4.223216 2.752561 5.973735 7.056784 6.664783 5.993987 4.591193 4.539961 5.750484 6.604322 5.173367 7.268509 8.635182 8.658504 8.857421 1.787303 0.000000 5.721794 2.028074 3.727532 4.141910 4.880659 4.479577 5.869910 4.973609 3.604505 6.926969 6.068737 4.376365 4.796925 4.378203 6.092468 6.908139 5.448450 6.612986 3.237957 8.325354 1.087689 6.309195 2.744394 4.371061 3.523212 6.836015 7.887487 7.145431 7.156034 5.708817 5.860556 5.390654 6.660949 5.562333 7.478494 8.750790 8.491015 9.021202 1.788885 1.791769 0.000000 C16H20N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8403,-1.7194,-2.0102;.565,2.3839,-.8913;1.3241,2.9513,1.1513;-.9929,.1637,.4039;-.6794,-1.2548,-1.3196;-2.328,-.185,-.1172;-3.2036,-.8831,.9634;-2.0451,-1.1589,-1.2722;-2.9924,1.0706,-.7062;-2.5401,-2.1614,1.4936;-3.5615,.0557,2.1207;-.1272,-.4455,-.3172;1.3341,-.3695,-.1317;1.9585,.8423,.2133;2.0955,-1.5398,-.1964;3.4651,-1.5398,.0851;3.3191,.8434,.5229;4.063,-.3302,.4542;1.2439,2.1528,.2382;4.2722,-2.8066,-.0199;-.2176,3.6,-.9363;-4.1262,-1.1662,.4433;-2.4024,1.4605,-1.5391;-3.9929,.8263,-1.0717;-3.0678,1.8502,.0516;-1.611,-1.9311,2.023;-3.2086,-2.6667,2.1961;-2.3107,-2.8708,.6927;-4.1625,-.4827,2.8595;-4.1442,.9187,1.7913;-2.6611,.4215,2.6223;-.1626,-1.771,-2.0208;1.6068,-2.4786,-.4351;3.7977,1.7757,.7995;5.1217,-.305,.6891;3.6658,-3.6866,.2072;4.6607,-2.9278,-1.0375;5.1281,-2.79,.6588;.4333,4.4716,-.8499;-.9525,3.602,-.1301;-.7111,3.5905,-1.9055; 0.4208436 0.2392521 0.1868232 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= 999 RedAO= T EigKep= 1.33D-06 NBF= 999 NBsUse= 994 1.00D-06 EigRej= 9.85D-07 NBFU= 994 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= 1118 1118 1118 1118 1118 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -957.301514293935 -957.359517323535 -0.058003029600 -957.359539851086 -0.000022527551 -957.359758441804 -0.000218590718 -957.359789554573 -0.000031112769 -957.359793505111 -0.000003950538 -957.359793760231 -0.000000255120 -957.359793785487 -0.000000025256 -957.359793787575 -0.000000002089 -957.359793787757 -0.000000000181 -957.359793787940 -0.000000000183 -957.359793788 11 9.529263276666e+02 -5.711386151921e+03 2.061023887555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547196532 LenY= 7545929782 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. PT11863.900S 2024-08-22T19:14:02.000 -19.17647 -19.12195 -19.11656 -14.36378 -14.30374 -10.31333 -10.28702 -10.26288 -10.21731 -10.21721 -10.20916 -10.20346 -10.19788 -10.18962 -10.18813 -10.18325 -10.17791 -10.16515 -10.16195 -10.15058 -10.14909 -1.11535 -1.06464 -1.02769 -1.00258 -0.88852 -0.88220 -0.81612 -0.79693 -0.77694 -0.74257 -0.73961 -0.69585 -0.68885 -0.67289 -0.63623 -0.62309 -0.60979 -0.60115 -0.57068 -0.55920 -0.54291 -0.51659 -0.50049 -0.49084 -0.48759 -0.47787 -0.47122 -0.46282 -0.45262 -0.44427 -0.44073 -0.43253 -0.42591 -0.42044 -0.40953 -0.40397 -0.39254 -0.38847 -0.38519 -0.38177 -0.37762 -0.37323 -0.37129 -0.36073 -0.35841 -0.35227 -0.33927 -0.33727 -0.32906 -0.31808 -0.30990 -0.29973 -0.27904 -0.26458 -0.25981 -0.25397 -0.06132 -0.03989 -0.01354 0.00230 0.01078 0.01397 0.01554 0.01995 0.02779 0.02903 0.03365 0.03871 0.04178 0.04337 0.04798 0.05145 0.05659 0.05828 0.06285 0.06719 0.07272 0.07588 0.07705 0.08034 0.08615 0.08782 0.09193 0.09678 0.10110 0.10442 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0.54381 0.54531 0.55147 0.55316 0.55767 0.56196 0.56364 0.56875 0.57310 0.57548 0.58197 0.58755 0.58886 0.59338 0.59511 0.59583 0.60155 0.60779 0.61043 0.61473 0.61575 0.61778 0.62416 0.63099 0.63674 0.63867 0.64315 0.64842 0.64971 0.65099 0.65431 0.66002 0.66599 0.66863 0.67316 0.67714 0.67861 0.68231 0.68481 0.69066 0.69504 0.69590 0.70123 0.70937 0.71029 0.71656 0.72568 0.73093 0.73370 0.73750 0.74032 0.74775 0.75089 0.75320 0.76263 0.77035 0.77411 0.77875 0.78258 0.78498 0.78986 0.79526 0.79729 0.79982 0.80983 0.81831 0.82142 0.82693 0.83693 0.83882 0.84233 0.84514 0.85583 0.85685 0.86155 0.86583 0.87074 0.88045 0.88791 0.88944 0.89588 0.89712 0.89968 0.90981 0.91888 0.92239 0.92741 0.93456 0.93937 0.95075 0.95551 0.95984 0.96441 0.97108 0.97800 0.98777 0.98955 0.99465 0.99982 1.00185 1.00717 1.02490 1.02831 1.03185 1.03371 1.03771 1.05279 1.05461 1.06025 1.06420 1.07001 1.07524 1.07536 1.08454 1.08821 1.09050 1.09703 1.10375 1.11224 1.11490 1.11839 1.12273 1.12689 1.13082 1.13476 1.14174 1.14805 1.15540 1.16081 1.16301 1.16755 1.17049 1.17320 1.18331 1.18539 1.18873 1.19610 1.20395 1.20594 1.20927 1.21413 1.21795 1.21969 1.22428 1.22733 1.23417 1.23876 1.24228 1.24705 1.25088 1.25493 1.26344 1.26441 1.27067 1.27420 1.28153 1.28561 1.29341 1.29903 1.30516 1.31106 1.31613 1.31913 1.32488 1.32612 1.33138 1.33778 1.34639 1.35131 1.35864 1.36382 1.36482 1.37700 1.38103 1.38663 1.39063 1.39605 1.40039 1.40237 1.40648 1.42030 1.42134 1.42954 1.43434 1.44302 1.45191 1.45453 1.45946 1.46114 1.46975 1.47158 1.47687 1.47961 1.48264 1.49366 1.49860 1.50757 1.51060 1.51402 1.51703 1.52174 1.52841 1.53517 1.53851 1.54515 1.54921 1.55554 1.56152 1.57242 1.57624 1.58118 1.58163 1.59298 1.59715 1.60597 1.61831 1.62100 1.62326 1.63000 1.64886 1.66087 1.66778 1.67146 1.67430 1.67984 1.69220 1.69716 1.70464 1.71047 1.73003 1.73369 1.74066 1.74731 1.75531 1.76182 1.76855 1.78063 1.79633 1.81001 1.81725 1.82245 1.83362 1.83755 1.86080 1.86969 1.87631 1.87992 1.88477 1.89374 1.90486 1.91020 1.93356 1.94260 1.94606 1.95476 1.96083 1.96377 1.97650 1.98907 1.99595 2.00304 2.00478 2.01606 2.02154 2.03809 2.04337 2.05092 2.06320 2.07443 2.07857 2.08744 2.09315 2.09744 2.10472 2.11699 2.11920 2.12580 2.13056 2.13627 2.14085 2.15350 2.16439 2.17503 2.18018 2.19896 2.20433 2.21195 2.21541 2.22371 2.22948 2.23608 2.25238 2.25788 2.26724 2.27831 2.29098 2.30148 2.32456 2.33113 2.33892 2.35826 2.37336 2.38442 2.40424 2.41342 2.42208 2.43953 2.44539 2.44890 2.47045 2.48725 2.49725 2.50773 2.51588 2.52582 2.53925 2.57223 2.57543 2.59309 2.61133 2.62381 2.64326 2.65095 2.66167 2.69774 2.71185 2.72091 2.73119 2.73996 2.75096 2.75978 2.76918 2.78304 2.79503 2.80712 2.82120 2.83021 2.83645 2.83755 2.84872 2.85628 2.87317 2.87627 2.88833 2.89268 2.89821 2.90310 2.90791 2.91224 2.92159 2.92970 2.93476 2.94456 2.94655 2.95116 2.96026 2.96354 2.97333 2.98065 2.98726 2.99509 2.99887 3.00606 3.01414 3.01788 3.03327 3.04117 3.05487 3.06477 3.06715 3.07797 3.07846 3.09405 3.09688 3.11235 3.11620 3.12697 3.13078 3.14436 3.14945 3.15122 3.16233 3.16446 3.18160 3.18578 3.18958 3.20313 3.20387 3.21349 3.21781 3.22482 3.23330 3.24202 3.25719 3.25967 3.26969 3.27783 3.28523 3.29210 3.29694 3.30744 3.31581 3.31967 3.32913 3.33624 3.34396 3.35280 3.35804 3.36207 3.37256 3.38198 3.38309 3.40066 3.40315 3.40622 3.40847 3.41802 3.42708 3.43125 3.44747 3.46243 3.46740 3.47081 3.48594 3.49137 3.50008 3.50900 3.51712 3.53727 3.54119 3.55123 3.56036 3.56640 3.57130 3.58268 3.58591 3.59078 3.60591 3.62632 3.63625 3.64129 3.65550 3.65799 3.66661 3.67305 3.69405 3.69458 3.70037 3.71270 3.71613 3.72254 3.74214 3.74835 3.75735 3.76531 3.78139 3.78578 3.80831 3.82028 3.82518 3.83551 3.85325 3.85559 3.86573 3.87505 3.88987 3.90130 3.90844 3.92276 3.92953 3.94003 3.94720 3.95012 3.97139 3.97421 3.98273 3.99343 4.00750 4.01459 4.03673 4.05545 4.06011 4.06745 4.08966 4.12272 4.13257 4.13957 4.15723 4.16053 4.17789 4.18134 4.19048 4.20649 4.22087 4.23698 4.25620 4.25650 4.26400 4.28640 4.29265 4.30748 4.30914 4.31615 4.32219 4.32575 4.33475 4.34426 4.34661 4.34725 4.35193 4.36079 4.36827 4.38240 4.38546 4.39362 4.39912 4.40713 4.41584 4.42478 4.42905 4.43573 4.44181 4.44707 4.46003 4.46422 4.47299 4.48695 4.49462 4.50669 4.51550 4.52992 4.54086 4.55076 4.56066 4.56278 4.57853 4.58001 4.59968 4.60755 4.61210 4.62362 4.62597 4.63356 4.64611 4.65480 4.65917 4.68342 4.68512 4.69314 4.72214 4.73040 4.73118 4.73596 4.74242 4.77367 4.78414 4.80466 4.81777 4.82203 4.83696 4.86232 4.87647 4.88601 4.90673 4.91527 4.94270 4.95349 4.98530 4.99853 5.01693 5.02677 5.07123 5.08886 5.10882 5.11681 5.12553 5.13083 5.18906 5.20419 5.22281 5.23713 5.28109 5.29454 5.32893 5.40830 5.41099 5.44587 5.45702 5.47707 5.49214 5.50709 5.52192 5.54831 5.56549 5.60210 5.61890 5.63254 5.64168 5.66638 5.68198 5.70285 5.70997 5.73038 5.75966 5.76588 5.78440 5.79240 5.80539 5.81631 5.82078 5.83436 5.83803 5.85771 5.86135 5.87481 5.88143 5.88982 5.90835 5.92475 6.00364 6.04209 6.07952 6.13001 6.14933 6.20388 6.27929 6.34309 6.34519 6.40663 6.50075 6.55775 6.56442 6.79843 6.92383 6.93319 7.04360 7.11871 7.15518 7.17846 7.19414 7.19603 7.24587 7.25507 7.28193 7.28429 7.29827 7.31202 7.31708 7.32435 7.32859 7.33813 7.34134 7.34974 7.35796 7.36838 7.37842 7.38668 7.40916 7.42263 7.44281 7.45762 7.47468 7.48395 7.51011 7.54630 7.56635 7.59368 7.60550 7.62228 7.62504 7.63295 7.67388 7.69142 7.70081 7.71696 7.73962 7.75671 7.77670 7.79767 7.82728 7.85504 7.87473 7.91922 7.93911 7.94452 7.96145 7.96512 7.98252 7.99243 8.00189 8.02863 8.05773 8.08690 8.09735 8.13395 8.14488 8.14883 8.17909 8.19913 8.22315 8.24213 8.24400 8.30053 8.35661 8.36999 8.39745 8.44463 8.48542 8.50434 8.59623 8.61125 8.64001 8.76923 8.84195 8.90649 9.38928 10.41279 10.52444 10.58273 10.65547 10.77063 10.89769 11.12955 11.21506 11.31471 11.78682 14.39847 14.42332 14.44276 14.44691 14.46526 14.47999 14.56186 14.68524 14.68945 14.77912 14.83229 14.93424 15.08253 15.09343 15.22185 24.08702 24.31738 24.33030 24.39771 24.42054 24.43628 24.52282 24.53392 24.95071 24.98696 25.10562 25.13231 25.23096 25.36001 25.41362 25.76477 36.17518 36.43824 50.23791 50.47567 50.48824 1-A. Mulliken charges: 1 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 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.932288 -0.434145 -0.815004 -0.865863 -0.917889 -0.299744 0.147996 1.389508 -0.290366 -0.472822 -0.565022 0.443738 0.451355 0.115808 -0.387735 0.555738 -0.263967 -0.363067 0.782619 -0.527346 -0.093540 0.130567 0.179399 0.169991 0.179440 0.173334 0.151194 0.164562 0.152561 0.160559 0.169312 0.247911 0.156929 0.157469 0.149393 0.156736 0.183521 0.151866 0.163661 0.176895 0.166739 -0.00000 4.1729 -1.9325 -1.8048 4.9402 -115.0042 -120.9909 -134.7194 -20.2934 -11.4110 -12.8709 8.5673 2.5806 -11.1479 -20.2934 -11.4110 -12.8709 95.6475 12.7412 -10.3850 12.5589 10.4513 42.7811 12.1156 3.6894 -32.6952 22.6858 -4719.4745 -2409.6336 -994.1216 -146.4117 -45.4808 -124.6542 -120.8216 -52.6362 -34.2842 -1250.0815 -1100.7743 -612.6829 -81.4270 -65.7534 -58.9866 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HIRUELA ALCAMI 2024-08-22T00:00:00.000 0 Single Point CONF84 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-957.3597938 RMSD=5.746e-09 Dipole=1.3401034,1.2007222,0.7348601 Quadrupole=-2.3535447,12.2632809,-9.9097362,12.4091389,11.6563095,-5.543784 PG=C01 [X(C16H20N2O3)] 0 -3.173987086 0.5876329215 2.1585267286 0 1.315326202 -2.129902999 0.6935757187 0 2.1362028964 -2.2961731721 -1.3965610487 0 -0.917509484 -0.450304997 -0.4140946509 0 -1.0060248989 0.8839661093 1.40059759 0 -2.2730350065 -0.5809809433 0.1527511051 0 -3.3664339671 -0.1346587823 -0.8605937729 0 -2.2707672771 0.358515992 1.369309933 0 -2.4794890296 -2.0172516951 0.6619782811 0 -3.1657503379 1.3191920182 -1.3094846858 0 -3.4509643162 -1.064850753 -2.0756264151 0 -0.2638897672 0.3582245151 0.3340406115 0 1.1371916859 0.7662383936 0.1191606482 0 2.1012537382 -0.157579649 -0.321599198 0 1.4878998902 2.1124868545 0.2542483917 0 2.7742344478 2.5688325718 -0.0493785369 0 3.3782606389 0.2966394201 -0.6531590279 0 3.7115481685 1.6401067139 -0.5135565593 0 1.8410069907 -1.6237974129 -0.427792343 0 3.1391028164 4.0184311821 0.1320288866 0 0.9632869519 -3.5330719003 0.6649638211 0 -4.3103047785 -0.194963486 -0.3063464916 0 -1.764322848 -2.2483878267 1.4549835386 0 -3.4907749369 -2.1296884074 1.0605460106 0 -2.331753405 -2.7312530426 -0.1481100307 0 -2.2328823094 1.4321905196 -1.869412851 0 -3.9870439701 1.6261436122 -1.9629363232 0 -3.1436063355 2.0135189873 -0.4640538969 0 -4.2202969459 -0.7026511042 -2.7640758494 0 -3.7151542524 -2.0877903753 -1.7987889415 0 -2.5010536442 -1.0908684214 -2.6169739561 0 -0.6539211033 1.4939614141 2.128040932 0 0.7352290969 2.8283590131 0.5673371828 0 4.1179389202 -0.4139959415 -1.0033639045 0 4.7132833854 1.9701206176 -0.7673442756 0 2.2756315773 4.6699513895 -0.0216806276 0 3.5076981774 4.1943084966 1.1490323663 0 3.9288088221 4.3191777929 -0.5602829937 0 1.8540843992 -4.1428844282 0.5059725847 0 0.2368368585 -3.72043713 -0.1268796044 0 0.5302978696 -3.7423672854 1.64055756