Gaussian 16 GINC-VELLON APULGAR Optimization dymron CONF31 octanol EM64L-G16RevC.01 26-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 72 72 560 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H20N2O)] C1[X(C17H20N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 248.19469999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1428,.2664,-.9809;1.2294,-1.3922,.1197;-1.0398,-1.2401,.269;2.5768,-1.0556,-.3321;2.8942,.3964,.018;2.7395,-1.3705,-1.8199;3.5307,-1.9573,.4591;2.5961,.8741,1.2944;3.5158,1.2603,-.8763;.1153,-.7194,-.2573;2.9008,2.1751,1.6612;3.825,2.5659,-.5114;3.5174,3.031,.7569;-2.3496,-.7844,.1229;-3.3498,-1.5456,.7386;-2.7323,.3625,-.572;-5.0745,-.027,-.0229;-4.6782,-1.1728,.666;-4.0747,.7183,-.6339;-6.5171,.3782,-.0863;2.1201,-.7368,-2.4529;3.7761,-1.257,-2.139;2.4564,-2.4081,-2.0011;3.3357,-3.0111,.2458;3.4329,-1.8037,1.5348;4.5636,-1.7479,.1831;1.1316,-2.2483,.644;2.1071,.2266,2.0124;3.7622,.932,-1.8771;2.6525,2.5235,2.6559;4.303,3.2206,-1.2293;3.7523,4.0493,1.0394;-3.0796,-2.4438,1.2832;-2.0039,.9855,-1.0637;-5.4215,-1.7895,1.1584;-4.3401,1.6156,-1.1813;-6.9049,.6366,.9013;-7.1455,-.4266,-.4722;-6.6604,1.2453,-.7306;-.9493,-2.0608,.8499; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5101007/Gau-27945.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5101007/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octanol #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 dymron CONF31 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 10 4 10 27 10 14 40 5 6 7 8 9 21 22 23 24 25 26 11 28 12 29 13 30 13 31 32 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.2232 1.4604 1.355 1.0087 1.372 1.3945 1.0096 1.5269 1.5295 1.5327 1.395 1.3902 1.089 1.0905 1.0907 1.0927 1.091 1.0894 1.3857 1.0835 1.3904 1.0817 1.3894 1.0829 1.3855 1.0828 1.0826 1.3996 1.3946 1.3816 1.0846 1.3901 1.0773 1.3944 1.3887 1.4998 1.0841 1.0841 1.092 1.0915 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 10 10 14 2 2 2 5 5 6 4 4 8 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 10 27 27 14 40 40 5 6 7 6 7 7 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 28 28 12 29 29 2 3 3 13 30 30 13 31 31 12 32 32 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 123.9238 116.4806 119.0976 128.8002 116.988 114.2097 109.8769 110.5881 106.1942 113.3726 108.1648 108.349 119.4044 122.4343 118.1245 112.646 111.3664 109.2569 108.0679 108.0244 107.2847 110.8298 111.7375 110.2552 108.195 107.7641 107.9198 121.1118 119.8756 119.0082 120.9346 120.5621 118.5012 123.1121 123.4827 113.3977 120.2438 119.6573 120.0985 120.4079 119.4679 120.1229 119.1759 120.3926 120.4314 116.5811 125.3615 118.0555 121.1495 119.5511 119.2994 119.8506 121.165 118.9842 116.9868 121.0799 121.9319 121.3926 118.8093 119.7981 122.5644 118.0841 119.3514 111.5452 111.6818 111.492 106.8504 107.4425 107.5769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 27 27 27 4 4 27 27 14 14 40 40 10 10 40 40 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 3 3 16 16 3 3 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 10 10 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 6 7 5 6 7 1 3 1 3 1 2 1 2 15 16 15 16 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 32 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 39 56.8071 -69.0968 173.5633 -131.3838 102.7123 -14.6276 -2.5368 178.4263 -174.1448 6.8182 -0.9118 178.121 179.6371 -1.3301 177.7629 -2.7557 -2.7735 176.708 46.0922 -136.1566 170.3971 -11.8518 -69.4222 108.3289 66.3708 -172.0234 -53.6881 -57.547 64.0588 -177.6059 -177.6231 -56.0173 62.318 61.6865 -59.0677 -179.0813 179.585 58.8308 -61.1828 -57.137 -177.8912 62.0952 178.301 -2.4682 0.4532 179.684 -178.1344 2.4051 -0.3559 -179.8164 -0.2073 179.5605 -179.4446 0.3231 0.0131 -179.5683 179.4845 -0.0969 -0.1452 179.7115 -179.9119 -0.0552 0.2412 -179.6155 179.8198 -0.0369 179.3184 -0.6405 -0.2024 179.8387 -179.3569 0.4721 0.1177 179.9466 0.0635 -179.8933 -179.9775 0.0656 0.109 179.9754 -179.7237 0.1427 0.1575 -179.886 -179.4164 0.54 -0.2448 179.8904 179.3253 -0.5395 64.6572 -54.838 -175.2231 -114.8954 125.6093 5.2242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 580 A 560 A 880 580 1475.9190364638 40 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= 560 RedAO= T EigKep= 1.35D-06 NBF= 560 NBsUse= 558 1.00D-06 EigRej= 9.59D-07 NBFU= 558 Berny optimization. local minimum Step number 59 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00147 0.00263 0.00338 0.00365 0.00411 0.00649 0.00773 0.01266 0.01532 0.01627 0.01961 0.02086 0.02146 0.02176 0.02209 0.02217 0.02226 0.02230 0.02239 0.02246 0.02251 0.02254 0.02263 0.02281 0.02292 0.02422 0.02527 0.04898 0.05506 0.05520 0.05673 0.05730 0.06194 0.06373 0.07142 0.07215 0.07675 0.11413 0.14181 0.14840 0.15010 0.15632 0.15919 0.15945 0.15972 0.15997 0.15999 0.16000 0.16001 0.16004 0.16007 0.16021 0.16042 0.16068 0.16090 0.16185 0.16372 0.16770 0.18470 0.20113 0.21767 0.21970 0.22017 0.22596 0.23020 0.23494 0.23790 0.24969 0.25316 0.26371 0.29249 0.29612 0.30345 0.32450 0.32796 0.34330 0.34376 0.34546 0.34610 0.34689 0.34719 0.34808 0.34874 0.34931 0.35142 0.35492 0.35507 0.35613 0.35648 0.35657 0.35693 0.35948 0.36291 0.36904 0.37495 0.39225 0.40918 0.42558 0.43067 0.43403 0.44002 0.46075 0.46562 0.47137 0.47207 0.47499 0.47862 0.47996 0.48864 0.49810 0.61478 0.69783 0.72197 -3.94919824e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.32910 2.79309 2.57903 1.90861 2.61887 2.66587 1.91157 2.90823 2.90604 2.91226 2.64738 2.64156 2.05973 2.06338 2.06471 2.06832 2.06658 2.06264 2.63152 2.04912 2.63939 2.04551 2.63761 2.05040 2.63216 2.05033 2.04965 2.65124 2.64372 2.62655 2.05195 2.63662 2.04085 2.64750 2.64071 2.85065 2.05208 2.05159 2.07046 2.06872 2.06456 2.16714 2.03818 2.06775 2.21475 2.03506 2.00461 1.92971 1.91054 1.85099 1.97705 1.89013 1.90083 2.08766 2.13192 2.06231 1.94467 1.93768 1.90213 1.89943 1.89587 1.88258 1.92901 1.93875 1.91495 1.90017 1.89286 1.88702 2.11452 2.08620 2.08238 2.10943 2.10255 2.07117 2.14837 2.15040 1.98441 2.09767 2.08918 2.09633 2.10182 2.08529 2.09606 2.08061 2.10113 2.10144 2.05832 2.15259 2.07148 2.10550 2.08525 2.09242 2.09231 2.09579 2.09508 2.04899 2.10844 2.12570 2.11794 2.07809 2.08712 2.13002 2.06936 2.08378 1.93985 1.94175 1.94463 1.86921 1.88085 1.88439 1.01960 -1.17024 3.06486 -1.96693 2.12642 0.07833 0.04249 -3.09473 3.02658 -0.11065 0.05952 -3.08644 2.93104 -0.21492 2.63150 -0.55366 -0.24405 2.85397 0.68767 -2.50967 2.83946 -0.35789 -1.33331 1.75253 1.17733 -2.98565 -0.91451 -0.98497 1.13524 -3.07681 -3.08933 -0.96913 1.10202 1.06694 -1.04424 -3.12967 3.13853 1.02735 -1.05809 -0.98763 -3.09882 1.09894 3.09422 -0.06101 0.00616 3.13412 -3.09212 0.05868 -0.00551 -3.13789 -0.00323 3.13409 -3.13122 0.00610 0.00194 -3.13412 3.13449 -0.00158 -0.00050 3.13682 -3.13780 -0.00047 0.00113 -3.13619 3.13716 -0.00016 3.10251 -0.04199 0.00240 3.14109 -3.11218 0.02957 -0.01447 3.12729 0.01020 -3.14134 -3.12847 0.00317 0.01459 -3.13556 -3.12716 0.00587 -0.01024 3.14136 -3.14109 0.01051 -0.00214 -3.13511 3.12860 -0.00437 1.15912 -0.92224 -3.02605 -1.97125 2.23058 0.12676 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 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0.00004 -0.00002 -0.00000 0.00005 -0.00002 -0.00001 -0.00005 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00004 0.00006 -0.00009 -0.00000 -0.00005 -0.00001 -0.00007 0.00002 0.00008 0.00003 0.00007 -0.00006 -0.00001 0.00006 -0.00002 0.00000 -0.00004 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00006 -0.00005 0.00000 -0.00002 0.00006 -0.00004 0.00001 0.00007 -0.00007 -0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00028 0.00030 0.00031 -0.00055 -0.00053 -0.00052 -0.00059 -0.00043 0.00025 0.00041 -0.00006 -0.00022 -0.00020 -0.00036 0.00022 0.00035 0.00037 0.00050 -0.00034 -0.00025 -0.00038 -0.00029 -0.00027 -0.00018 0.00019 0.00018 0.00012 0.00026 0.00024 0.00018 0.00012 0.00010 0.00005 0.00009 0.00006 0.00008 0.00003 0.00000 0.00002 0.00012 0.00009 0.00012 0.00012 0.00007 0.00003 -0.00002 -0.00011 -0.00013 -0.00001 -0.00003 -0.00004 -0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00014 0.00016 0.00002 0.00004 -0.00014 -0.00017 -0.00000 -0.00004 0.00001 0.00005 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00003 -0.00006 -0.00009 -0.00011 -0.00014 0.00007 0.00003 0.00012 0.00008 -0.00009 -0.00010 -0.00007 -0.00015 -0.00016 -0.00013 2.32909 2.79313 2.57901 1.90861 2.61891 2.66585 1.91155 2.90818 2.90603 2.91226 2.64738 2.64158 2.05972 2.06339 2.06470 2.06831 2.06657 2.06264 2.63151 2.04911 2.63938 2.04551 2.63761 2.05040 2.63216 2.05033 2.04965 2.65123 2.64373 2.62657 2.05197 2.63661 2.04082 2.64748 2.64071 2.85065 2.05208 2.05158 2.07046 2.06872 2.06456 2.16718 2.03821 2.06779 2.21481 2.03497 2.00461 1.92966 1.91053 1.85092 1.97707 1.89021 1.90086 2.08773 2.13186 2.06230 1.94473 1.93767 1.90214 1.89939 1.89590 1.88254 1.92903 1.93876 1.91495 1.90018 1.89284 1.88699 2.11452 2.08620 2.08239 2.10945 2.10254 2.07116 2.14837 2.15046 1.98435 2.09768 2.08918 2.09631 2.10181 2.08529 2.09607 2.08061 2.10112 2.10145 2.05837 2.15254 2.07148 2.10549 2.08532 2.09238 2.09232 2.09586 2.09501 2.04899 2.10846 2.12568 2.11795 2.07807 2.08712 2.13001 2.06938 2.08376 1.93988 1.94172 1.94463 1.86921 1.88085 1.88438 1.01988 -1.16994 3.06517 -1.96748 2.12589 0.07781 0.04190 -3.09516 3.02683 -0.11024 0.05947 -3.08666 2.93084 -0.21528 2.63171 -0.55331 -0.24369 2.85447 0.68734 -2.50992 2.83908 -0.35818 -1.33358 1.75235 1.17752 -2.98548 -0.91439 -0.98471 1.13548 -3.07662 -3.08921 -0.96902 1.10206 1.06703 -1.04419 -3.12959 3.13856 1.02735 -1.05806 -0.98751 -3.09872 1.09905 3.09433 -0.06094 0.00620 3.13411 -3.09223 0.05856 -0.00552 -3.13792 -0.00326 3.13406 -3.13120 0.00612 0.00194 -3.13412 3.13450 -0.00156 -0.00048 3.13684 -3.13778 -0.00046 0.00113 -3.13619 3.13716 -0.00017 3.10265 -0.04183 0.00242 3.14113 -3.11232 0.02940 -0.01447 3.12725 0.01022 -3.14130 -3.12848 0.00319 0.01455 -3.13556 -3.12717 0.00591 -0.01030 3.14126 -3.14120 0.01036 -0.00207 -3.13508 3.12872 -0.00429 1.15903 -0.92234 -3.02612 -1.97139 2.23042 0.12664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001290 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.846102e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 10 4 10 27 10 14 40 5 6 7 8 9 21 22 23 24 25 26 11 28 12 29 13 30 13 31 32 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.2325 1.478 1.3648 1.01 1.3858 1.4107 1.0116 1.539 1.5378 1.5411 1.4009 1.3979 1.09 1.0919 1.0926 1.0945 1.0936 1.0915 1.3925 1.0843 1.3967 1.0824 1.3958 1.085 1.3929 1.085 1.0846 1.403 1.399 1.3899 1.0858 1.3952 1.08 1.401 1.3974 1.5085 1.0859 1.0857 1.0956 1.0947 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 10 10 10 14 2 2 2 5 5 6 4 4 8 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 10 27 27 14 40 40 5 6 7 6 7 7 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 28 28 12 29 29 2 3 3 13 30 30 13 31 31 12 32 32 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 124.1681 116.7794 118.4732 126.896 116.6003 114.8558 110.5641 109.466 106.0539 113.2766 108.2964 108.9093 119.6139 122.1502 118.1615 111.4217 111.0211 108.9841 108.8291 108.6255 107.8637 110.5242 111.0824 109.7184 108.8714 108.4528 108.118 121.1532 119.5307 119.3116 120.8616 120.467 118.6694 123.0923 123.2089 113.6984 120.1876 119.7011 120.1108 120.4253 119.4785 120.0955 119.2099 120.3862 120.4035 117.9328 123.3345 118.6869 120.6365 119.4763 119.887 119.8805 120.0802 120.0393 117.3986 120.805 121.7935 121.3488 119.0657 119.583 122.0409 118.5658 119.3915 111.1452 111.2538 111.4192 107.0977 107.7646 107.9678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 27 27 27 4 4 27 27 14 14 40 40 10 10 40 40 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 3 3 16 16 3 3 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 10 10 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 5 6 7 5 6 7 1 3 1 3 1 2 1 2 15 16 15 16 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 32 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 58.4187 -67.0496 175.6035 -112.6968 121.8349 4.488 2.4346 -177.3152 173.4104 -6.3395 3.4104 -176.84 167.9363 -12.3142 150.7736 -31.7226 -13.9832 163.5207 39.4008 -143.7936 162.6891 -20.5054 -76.393 100.4125 67.4559 -171.0652 -52.3976 -56.4346 65.0443 -176.2881 -177.0056 -55.5268 63.1409 61.1313 -59.8306 -179.3171 179.8245 58.8626 -60.6239 -56.5873 -177.5492 62.9644 177.2855 -3.4956 0.3531 179.5721 -177.1656 3.3623 -0.3157 -179.7877 -0.1848 179.57 -179.4055 0.3494 0.1114 -179.5716 179.5928 -0.0902 -0.0287 179.7268 -179.7826 -0.0271 0.0649 -179.6905 179.746 -0.0094 177.7605 -2.406 0.1377 179.9712 -178.3149 1.6943 -0.8288 179.1804 0.5845 -179.9857 -179.2483 0.1814 0.8359 -179.6542 -179.1733 0.3366 -0.5868 179.9864 -179.9712 0.602 -0.1226 -179.6285 179.2553 -0.2506 66.4127 -52.8405 -173.38 -112.9442 127.8026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0384466656 PCM SMD-Coulomb. 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0.7139618 0.1536578 0.1381736 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 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= 560 RedAO= T EigKep= 1.52D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.71D-07 NBFU= 559 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 1 -8.80802757e-02 -1.94891454e+00 -1.39137067e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000700872 0.012271838 -0.009685259 0.001438557 -0.006307279 0.003360382 -0.001274535 -0.004187194 0.003144552 0.005827147 0.000350386 -0.001349837 0.000355499 0.000280073 -0.000062759 0.000072160 -0.001762827 -0.005736612 0.003807585 -0.003842299 0.002922127 -0.002280782 -0.002242899 0.003878232 0.002071919 -0.001181940 -0.005099729 -0.001143101 -0.004741008 0.003223244 -0.001150913 0.001502960 0.004488231 0.002187519 0.002671981 -0.003436611 0.001138513 0.004791004 0.001631297 -0.003249021 0.000767844 -0.000150394 -0.000169638 -0.004349162 0.002758854 0.002798147 0.003879557 -0.002896926 -0.002241160 0.000458645 -0.000178614 -0.003168726 -0.003100434 0.002554582 -0.001171719 0.004309549 -0.002588091 -0.003289539 0.001439742 -0.000806641 -0.001886219 0.001360933 0.000763964 0.001510085 0.000268262 0.000259860 -0.000774238 -0.001628154 0.000346549 -0.000822496 -0.001572576 -0.000838814 -0.000637293 0.000808016 0.001139586 0.001229367 0.000924624 -0.000710657 -0.000410277 -0.000774632 0.000847571 -0.000505439 -0.000911338 -0.000135083 -0.000112041 -0.000041097 -0.000415285 -0.000352493 0.000564530 0.001453735 0.000695583 0.000967252 -0.001057982 0.000331153 0.001450547 0.000425046 0.000845350 -0.000958049 0.000466953 0.001947768 -0.000712210 0.000239420 -0.001179190 -0.000598122 0.000482168 -0.000459263 0.001087923 -0.000622190 -0.000452707 0.000373614 0.002471846 -0.000945900 -0.002145793 -0.000764400 -0.000027869 0.001622989 -0.001198120 0.000747335 -0.001095256 0.000875803 0.012271838 0.002587464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -844.910052289356 -844.910055371214 -0.000003081858 -844.910055384114 -0.000000012899 -844.910055416277 -0.000000032163 -844.910055417332 -0.000000001056 -844.910055417557 -0.000000000225 -844.910055417572 -0.000000000015 -844.910055417601 -0.000000000030 -844.910055418 8 8.410660573112e+02 -4.899922223083e+03 1.746641052884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323936794 LenY= 11323599814 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) PT146729S 2023-05-26T23:47:23.000 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 O N N C 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 -0.422186 -0.256957 -0.084712 0.209745 0.751992 -0.518526 -0.569041 -0.245964 -0.275641 0.058605 -0.489773 -0.437330 -0.127026 0.057596 -0.281179 0.183849 0.490850 -0.583443 -0.529427 -0.387579 0.174325 0.154551 0.162546 0.160978 0.162185 0.165978 0.331299 0.147658 0.145479 0.151866 0.152811 0.152237 0.141424 0.168065 0.148513 0.144456 0.168137 0.160517 0.151375 0.311743 -0.00000 -19.08949 -14.34534 -14.33216 -10.30450 -10.22938 -10.21931 -10.18205 -10.17709 -10.17333 -10.17214 -10.17184 -10.17084 -10.17024 -10.16992 -10.16969 -10.16952 -10.16836 -10.16225 -10.15861 -10.15256 -1.05590 -0.94676 -0.92435 -0.85868 -0.85046 -0.79660 -0.76284 -0.74753 -0.74570 -0.73407 -0.69172 -0.68697 -0.63491 -0.62089 -0.60961 -0.60121 -0.58013 -0.56398 -0.55476 -0.53154 -0.51737 -0.47750 -0.46554 -0.46279 -0.45965 -0.44785 -0.44144 -0.43759 -0.43119 -0.42768 -0.41875 -0.41800 -0.41505 -0.40049 -0.38911 -0.38409 -0.37963 -0.37297 -0.36719 -0.36259 -0.35582 -0.35134 -0.34073 -0.33675 -0.33373 -0.30196 -0.28122 -0.26720 -0.25650 -0.25575 -0.24641 -0.21636 -0.01734 -0.01413 -0.01257 -0.01072 0.00098 0.01384 0.01717 0.02183 0.02913 0.03211 0.03876 0.04010 0.04277 0.04669 0.05160 0.05383 0.05758 0.05895 0.06007 0.06602 0.06709 0.07228 0.07854 0.08245 0.08491 0.08725 0.09073 0.09885 0.09956 0.10556 0.10687 0.11341 0.11433 0.12002 0.12650 0.12810 0.13053 0.13621 0.13685 0.13897 0.14243 0.14732 0.14944 0.15420 0.15686 0.15847 0.16052 0.16547 0.16816 0.17317 0.17354 0.17812 0.18084 0.18470 0.18603 0.18973 0.19009 0.19536 0.20034 0.20137 0.20604 0.20790 0.20977 0.21029 0.21528 0.21897 0.22105 0.22265 0.22306 0.22565 0.22926 0.23104 0.23442 0.23543 0.23968 0.24082 0.24353 0.24564 0.25120 0.25546 0.25645 0.26035 0.26429 0.26491 0.26544 0.26718 0.27160 0.27553 0.27625 0.28215 0.28639 0.28857 0.29046 0.29720 0.30148 0.30271 0.31038 0.31358 0.31423 0.31908 0.32431 0.32879 0.33482 0.33970 0.34318 0.34700 0.35121 0.35413 0.36108 0.36829 0.37291 0.37798 0.38725 0.39147 0.39599 0.40713 0.41166 0.41964 0.43123 0.43980 0.44552 0.45776 0.46396 0.47257 0.48152 0.48854 0.51004 0.51022 0.52312 0.52694 0.53681 0.53994 0.54169 0.54676 0.54805 0.55509 0.56255 0.56800 0.57218 0.57368 0.57842 0.58008 0.58495 0.59133 0.59347 0.60120 0.60801 0.62381 0.62746 0.63306 0.63704 0.64201 0.64700 0.65435 0.65916 0.66102 0.66375 0.67042 0.67147 0.67809 0.68929 0.69382 0.69720 0.70051 0.70903 0.71180 0.71431 0.71740 0.72029 0.72420 0.72843 0.73342 0.73492 0.74110 0.74544 0.74950 0.75599 0.76461 0.77102 0.77472 0.78858 0.79480 0.79769 0.80800 0.81624 0.82711 0.83603 0.84214 0.84876 0.85604 0.86295 0.86373 0.86919 0.87106 0.88162 0.89084 0.89549 0.90520 0.91895 0.92504 0.93212 0.93820 0.94272 0.95506 0.95705 0.96667 0.97724 0.99515 1.00301 1.00913 1.01580 1.02699 1.03643 1.04284 1.04455 1.05188 1.06981 1.07722 1.08470 1.09058 1.09418 1.10655 1.11985 1.12807 1.14006 1.15436 1.17302 1.18243 1.20112 1.22437 1.23024 1.24067 1.26764 1.28409 1.29714 1.31336 1.31628 1.32211 1.35238 1.36415 1.36734 1.37252 1.40012 1.42437 1.44378 1.45973 1.46870 1.47347 1.47744 1.49816 1.50414 1.50560 1.51263 1.52090 1.52627 1.52712 1.54131 1.54621 1.55214 1.55775 1.56112 1.56569 1.57742 1.57881 1.58458 1.58841 1.59293 1.60294 1.61749 1.62695 1.63503 1.64179 1.64512 1.66178 1.67031 1.67844 1.69231 1.69556 1.70320 1.71436 1.71961 1.73359 1.73661 1.75197 1.75764 1.76284 1.76947 1.78256 1.78620 1.79387 1.79780 1.80202 1.81281 1.82282 1.82726 1.84086 1.84677 1.85483 1.86142 1.89382 1.90666 1.91476 1.93015 1.93707 1.93892 1.94719 1.94845 1.95387 1.95997 1.96121 1.97126 1.97253 1.97735 1.98957 2.00000 2.01064 2.01893 2.03621 2.05362 2.06521 2.07525 2.08648 2.09995 2.11318 2.12302 2.13071 2.15376 2.15862 2.16554 2.18483 2.19316 2.21202 2.22119 2.24662 2.27100 2.28096 2.28967 2.32238 2.34166 2.35265 2.36382 2.38999 2.39465 2.40862 2.41990 2.42336 2.42603 2.43509 2.45241 2.45728 2.46513 2.47242 2.49133 2.50409 2.51805 2.53369 2.54240 2.54566 2.55481 2.57586 2.58603 2.59717 2.60515 2.61070 2.63382 2.64246 2.65024 2.65905 2.67527 2.68609 2.69266 2.70652 2.70985 2.71343 2.72050 2.72716 2.72861 2.74236 2.74435 2.74844 2.76210 2.76861 2.77649 2.78908 2.80990 2.81154 2.82143 2.82422 2.83205 2.83898 2.85438 2.87585 2.88107 2.88833 2.89107 2.89993 2.91968 2.92773 2.93313 2.94192 2.94457 2.94942 2.95520 2.96949 2.97871 2.99232 3.00257 3.00830 3.03466 3.08118 3.09280 3.10227 3.13122 3.17671 3.19353 3.20684 3.22117 3.23071 3.29584 3.32406 3.35123 3.36274 3.37566 3.39156 3.39559 3.40648 3.45114 3.50195 3.51430 3.52703 3.56651 3.59849 3.62813 3.64092 3.66191 3.67331 3.71791 3.80265 3.80409 3.81315 3.84365 3.84767 3.85930 3.89797 3.92554 3.97195 3.99375 4.00517 4.02272 4.04959 4.05406 4.15592 4.16906 4.18067 4.18132 4.27395 4.34399 4.40660 4.73462 4.85246 4.85551 4.87712 4.95539 5.14929 5.18895 5.37025 5.84288 23.61435 23.62249 23.78485 23.88313 23.93382 23.95832 23.96804 23.97527 23.97881 23.98985 24.00134 24.06603 24.09079 24.10567 24.10993 24.19038 24.20124 35.59373 35.67456 50.05349 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 O N N C 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 -0.434554 -0.174576 -0.097453 0.385603 0.741843 -0.551594 -0.616076 -0.270171 -0.347399 -0.153175 -0.495675 -0.344267 -0.156706 0.030265 -0.295935 0.791168 0.722013 -0.505019 -1.214893 -0.479974 0.176481 0.151990 0.161978 0.164080 0.165287 0.168056 0.307046 0.152658 0.147581 0.153926 0.155118 0.154757 0.147329 0.164959 0.150965 0.149107 0.170942 0.162362 0.152072 0.309882 -0.00000 -1.21010701e-01 -1.71172334e+00 -1.56515043e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3076 -4.3508 -3.9782 5.9034 -106.5985 -105.6756 -119.6140 1.3384 -3.8555 5.7768 4.0308 4.9537 -8.9846 1.3384 -3.8555 5.7768 74.0457 -13.8589 -8.5941 -8.4390 -1.8830 23.9734 -17.8447 -7.7390 -14.6897 13.2955 -8355.0789 -1564.0899 -631.0814 5.0733 -146.7112 -41.7143 28.3561 -11.9590 7.6208 -1591.6710 -1583.1548 -355.0264 67.7267 9.6275 -9.3707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -844.9100554 4.471E-9 7.385E-6 3.1366092,4.2770792,-7.4136883,-0.8871439,-2.6536858,-3.4436975 C01 [X(C17H20N2O1)] 0.3733541 -1.8378147 1.3701752 -0.000000509 0.000013501 0.000000402 -0.000007117 0.000028108 0.000004730 -0.000006603 0.000013794 0.000007109 0.000009602 -0.000002639 -0.000013778 -0.000007135 -0.000011187 0.000013061 -0.000017811 0.000008710 0.000001101 -0.000013939 -0.000007808 -0.000001298 0.000003459 0.000002842 -0.000000580 -0.000001751 0.000009295 -0.000002489 0.000013360 -0.000030358 -0.000008697 0.000000580 0.000002388 -0.000008492 -0.000002264 -0.000004448 -0.000002740 -0.000002377 -0.000007016 0.000002327 -0.000005305 -0.000018306 0.000018217 0.000010252 0.000004169 -0.000007039 0.000017119 0.000001880 0.000001413 0.000006633 -0.000011626 0.000006895 -0.000004840 0.000013571 -0.000006210 0.000006351 0.000003533 0.000001814 -0.000001570 0.000001423 0.000001305 0.000007743 -0.000004988 -0.000002995 0.000001432 -0.000000983 -0.000001331 0.000002334 0.000002686 -0.000002281 0.000002148 0.000001562 -0.000001230 0.000003691 -0.000002056 -0.000002091 -0.000001600 -0.000001600 0.000000958 0.000000270 -0.000000488 -0.000001182 0.000001901 0.000000477 -0.000000544 0.000001570 -0.000001235 0.000000828 0.000001667 -0.000000783 -0.000001806 -0.000001372 -0.000001360 -0.000000101 0.000000755 -0.000002406 0.000000506 -0.000006313 -0.000006515 0.000004772 -0.000014197 -0.000003007 -0.000002612 0.000000642 0.000001610 0.000004369 -0.000000585 -0.000002181 0.000003335 0.000000117 0.000001510 -0.000001389 0.000003178 0.000004204 0.000003315 -0.000000241 -0.000001027 0.000003432 0.000000728 0.000006755 -0.000011006 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0563,.1473,-1.0231;1.2298,-1.3926,.1893;-1.0468,-1.2052,.4817;2.5727,-1.0556,-.328;2.9145,.4145,-.0274;2.6477,-1.4034,-1.8241;3.5631,-1.95,.443;2.5462,.9732,1.2033;3.644,1.2059,-.9194;.0828,-.7524,-.1812;2.8882,2.2827,1.5312;3.9897,2.5194,-.594;3.6137,3.0649,.6313;-2.3772,-.7856,.2717;-3.4046,-1.7068,.5251;-2.7208,.5111,-.1254;-5.0969,-.0487,-.0298;-4.7372,-1.3388,.3815;-4.0634,.8585,-.2783;-6.5472,.3377,-.181;1.9999,-.757,-2.416;3.6703,-1.3136,-2.1962;2.3297,-2.4392,-1.9646;3.3501,-3.0073,.257;3.5076,-1.7618,1.5188;4.5823,-1.7397,.1137;1.1889,-2.0483,.9564;1.9739,.3814,1.9091;3.9451,.8129,-1.882;2.5847,2.694,2.4883;4.5503,3.116,-1.306;3.878,4.0866,.8815;-3.1525,-2.7169,.8336;-1.9485,1.2421,-.3136;-5.5119,-2.0722,.5846;-4.3057,1.8689,-.5928;-7.0579,.3428,.7883;-7.0816,-.37,-.8227;-6.6512,1.3337,-.6178;-.9498,-2.0639,1.0075; Gaussian 16 GINC-VELLON APULGAR Optimization dymron CONF31 octanol EM64L-G16RevC.01 114 C1[X(C17H20N2O)] 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 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0563,.1473,-1.0231;1.2298,-1.3926,.1893;-1.0468,-1.2052,.4817;2.5727,-1.0556,-.328;2.9145,.4145,-.0274;2.6477,-1.4034,-1.8241;3.5631,-1.95,.443;2.5462,.9732,1.2033;3.644,1.2059,-.9194;.0828,-.7524,-.1812;2.8882,2.2827,1.5312;3.9897,2.5194,-.594;3.6137,3.0649,.6313;-2.3773,-.7856,.2717;-3.4046,-1.7068,.5251;-2.7208,.5111,-.1254;-5.0969,-.0487,-.0298;-4.7372,-1.3388,.3815;-4.0634,.8585,-.2783;-6.5472,.3377,-.181;1.9999,-.757,-2.416;3.6703,-1.3136,-2.1962;2.3297,-2.4392,-1.9646;3.3501,-3.0073,.257;3.5076,-1.7618,1.5188;4.5823,-1.7397,.1137;1.1889,-2.0483,.9564;1.9739,.3814,1.9091;3.9451,.8129,-1.882;2.5847,2.694,2.4883;4.5503,3.116,-1.306;3.878,4.0866,.8815;-3.1525,-2.7169,.8336;-1.9485,1.2421,-.3136;-5.5119,-2.0722,.5846;-4.3057,1.8689,-.5928;-7.0579,.3428,.7883;-7.0816,-.37,-.8227;-6.6512,1.3337,-.6178;-.9498,-2.0639,1.0075; Optimization dymron CONF31 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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: "/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octanol/CONF31/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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 15 15 16 16 17 17 17 18 19 20 20 20 10 4 10 27 10 14 40 5 6 7 8 9 21 22 23 24 25 26 11 28 12 29 13 30 13 31 32 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.2325 1.478 1.3648 1.01 1.3858 1.4107 1.0116 1.539 1.5378 1.5411 1.4009 1.3979 1.09 1.0919 1.0926 1.0945 1.0936 1.0915 1.3925 1.0843 1.3967 1.0824 1.3958 1.085 1.3929 1.085 1.0846 1.403 1.399 1.3899 1.0858 1.3952 1.08 1.401 1.3974 1.5085 1.0859 1.0857 1.0956 1.0947 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 10 10 10 14 2 2 2 5 5 6 4 4 8 4 4 4 21 21 22 4 4 4 24 24 25 5 5 11 5 5 12 1 1 2 8 8 13 9 9 13 11 11 12 3 3 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 10 27 27 14 40 40 5 6 7 6 7 7 8 9 9 21 22 23 22 23 23 24 25 26 25 26 26 11 28 28 12 29 29 2 3 3 13 30 30 13 31 31 12 32 32 15 16 16 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 124.1681 116.7794 118.4732 126.896 116.6003 114.8558 110.5641 109.466 106.0539 113.2766 108.2964 108.9093 119.6139 122.1502 118.1615 111.4217 111.0211 108.9841 108.8291 108.6255 107.8637 110.5242 111.0824 109.7184 108.8714 108.4528 108.118 121.1532 119.5307 119.3116 120.8616 120.467 118.6694 123.0923 123.2089 113.6984 120.1876 119.7011 120.1108 120.4253 119.4785 120.0955 119.2099 120.3862 120.4035 117.9328 123.3345 118.6869 120.6365 119.4763 119.887 119.8805 120.0802 120.0393 117.3986 120.805 121.7935 121.3488 119.0657 119.583 122.0409 118.5658 119.3915 111.1452 111.2538 111.4192 107.0977 107.7646 107.9678 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 27 27 27 4 4 27 27 14 14 40 40 10 10 40 40 2 2 6 6 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 4 4 9 9 4 4 8 8 5 5 28 28 5 5 29 29 8 8 30 30 9 9 31 31 3 3 16 16 3 3 15 15 14 14 33 33 14 14 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 19 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 4 4 4 4 4 4 10 10 10 10 10 10 10 10 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 5 6 7 5 6 7 1 3 1 3 1 2 1 2 15 16 15 16 8 9 8 9 8 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 28 11 28 12 29 12 29 13 30 13 30 13 31 13 31 12 32 12 32 11 32 11 32 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 39 58.4187 -67.0496 175.6035 -112.6968 121.8349 4.488 2.4346 -177.3152 173.4104 -6.3395 3.4104 -176.84 167.9363 -12.3142 150.7736 -31.7226 -13.9832 163.5207 39.4008 -143.7936 162.6891 -20.5054 -76.393 100.4125 67.4559 -171.0652 -52.3976 -56.4346 65.0443 -176.2881 -177.0056 -55.5268 63.1409 61.1313 -59.8306 -179.3171 179.8245 58.8626 -60.6239 -56.5873 -177.5492 62.9644 177.2855 -3.4956 0.3531 179.5721 -177.1656 3.3623 -0.3157 -179.7877 -0.1848 179.57 -179.4055 0.3494 0.1114 -179.5716 179.5928 -0.0902 -0.0287 179.7268 -179.7826 -0.0271 0.0649 -179.6905 179.746 -0.0094 177.7605 -2.406 0.1377 179.9712 -178.3149 1.6943 -0.8288 179.1804 0.5845 -179.9857 -179.2483 0.1814 0.8359 -179.6542 -179.1733 0.3366 -0.5868 179.9864 -179.9712 0.602 -0.1226 -179.6285 179.2553 -0.2506 66.4127 -52.8405 -173.38 -112.9442 127.8026 7.2631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00006 0.00092 0.00195 0.00315 0.00359 0.00469 0.00493 0.00641 0.01244 0.01552 0.01575 0.01718 0.01736 0.01773 0.01784 0.01942 0.01995 0.02172 0.02267 0.02321 0.02423 0.02442 0.02571 0.02599 0.02678 0.02811 0.02831 0.02923 0.04532 0.04569 0.04588 0.04699 0.05183 0.05638 0.05789 0.06229 0.06357 0.07334 0.10827 0.11420 0.11550 0.11664 0.11874 0.11996 0.12061 0.12107 0.12165 0.12373 0.12663 0.12725 0.12926 0.13570 0.14369 0.14500 0.14547 0.14672 0.14845 0.15333 0.17725 0.18113 0.18577 0.18665 0.19067 0.19208 0.19310 0.19376 0.19430 0.20693 0.21795 0.23888 0.25039 0.26380 0.27353 0.27887 0.28339 0.29888 0.31083 0.31320 0.32660 0.33171 0.33273 0.33500 0.33558 0.33924 0.34050 0.34155 0.34455 0.34639 0.35056 0.35231 0.35342 0.35435 0.35472 0.35634 0.35795 0.35882 0.36215 0.36766 0.39204 0.40904 0.41017 0.42022 0.42751 0.45505 0.46054 0.46134 0.46208 0.46286 0.46493 0.49439 0.49803 0.50091 0.53545 0.75132 Angle between quadratic step and forces= 87.23 degrees. 1 2 3 0.00209100 0.00000891 0.00000000 0.00000859 0.00000003 0.00000003 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 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 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 2.32910 2.79309 2.57903 1.90861 2.61887 2.66587 1.91157 2.90823 2.90604 2.91226 2.64738 2.64156 2.05973 2.06338 2.06471 2.06832 2.06658 2.06264 2.63152 2.04912 2.63939 2.04551 2.63761 2.05040 2.63216 2.05033 2.04965 2.65124 2.64372 2.62655 2.05195 2.63662 2.04085 2.64750 2.64071 2.85065 2.05208 2.05159 2.07046 2.06872 2.06456 2.16714 2.03818 2.06775 2.21475 2.03506 2.00461 1.92971 1.91054 1.85099 1.97705 1.89013 1.90083 2.08766 2.13192 2.06231 1.94467 1.93768 1.90213 1.89943 1.89587 1.88258 1.92901 1.93875 1.91495 1.90017 1.89286 1.88702 2.11452 2.08620 2.08238 2.10943 2.10255 2.07117 2.14837 2.15040 1.98441 2.09767 2.08918 2.09633 2.10182 2.08529 2.09606 2.08061 2.10113 2.10144 2.05832 2.15259 2.07148 2.10550 2.08525 2.09242 2.09231 2.09579 2.09508 2.04899 2.10844 2.12570 2.11794 2.07809 2.08712 2.13002 2.06936 2.08378 1.93985 1.94175 1.94463 1.86921 1.88085 1.88439 1.01960 -1.17024 3.06486 -1.96693 2.12642 0.07833 0.04249 -3.09473 3.02658 -0.11065 0.05952 -3.08644 2.93104 -0.21492 2.63150 -0.55366 -0.24405 2.85397 0.68767 -2.50967 2.83946 -0.35789 -1.33331 1.75253 1.17733 -2.98565 -0.91451 -0.98497 1.13524 -3.07681 -3.08933 -0.96913 1.10202 1.06694 -1.04424 -3.12967 3.13853 1.02735 -1.05809 -0.98763 -3.09882 1.09894 3.09422 -0.06101 0.00616 3.13412 -3.09212 0.05868 -0.00551 -3.13789 -0.00323 3.13409 -3.13122 0.00610 0.00194 -3.13412 3.13449 -0.00158 -0.00050 3.13682 -3.13780 -0.00047 0.00113 -3.13619 3.13716 -0.00016 3.10251 -0.04199 0.00240 3.14109 -3.11218 0.02957 -0.01447 3.12729 0.01020 -3.14134 -3.12847 0.00317 0.01459 -3.13556 -3.12716 0.00587 -0.01024 3.14136 -3.14109 0.01051 -0.00214 -3.13511 3.12860 -0.00437 1.15912 -0.92224 -3.02605 -1.97125 2.23058 0.12676 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -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 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00009 -0.00001 0.00004 -0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00007 0.00006 -0.00002 0.00010 0.00001 0.00005 0.00007 -0.00009 -0.00003 -0.00011 0.00007 -0.00006 -0.00001 0.00009 0.00002 0.00006 -0.00004 -0.00001 0.00009 -0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00005 -0.00000 -0.00002 0.00008 -0.00006 0.00000 0.00008 -0.00008 -0.00000 -0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00009 -0.00003 -0.00002 0.00018 -0.00016 0.00041 0.00045 0.00043 -0.00079 -0.00075 -0.00078 -0.00075 -0.00052 0.00047 0.00070 0.00004 -0.00019 -0.00025 -0.00048 0.00048 0.00049 0.00077 0.00078 -0.00013 0.00008 -0.00012 0.00008 -0.00004 0.00016 0.00015 0.00014 0.00007 0.00025 0.00024 0.00017 0.00012 0.00011 0.00005 0.00015 0.00012 0.00014 0.00003 -0.00000 0.00002 0.00009 0.00006 0.00008 0.00024 0.00018 0.00005 -0.00001 -0.00023 -0.00026 -0.00003 -0.00006 -0.00004 -0.00003 0.00002 0.00003 -0.00000 0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00007 0.00023 0.00006 0.00023 -0.00007 -0.00009 -0.00006 -0.00008 0.00004 0.00013 -0.00012 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00015 -0.00024 -0.00080 -0.00089 0.00015 0.00016 0.00081 0.00083 -0.00878 -0.00878 -0.00850 -0.00946 -0.00946 -0.00918 0.00002 -0.00003 -0.00009 -0.00001 0.00004 -0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00007 0.00006 -0.00002 0.00010 0.00001 0.00005 0.00007 -0.00009 -0.00003 -0.00011 0.00007 -0.00006 -0.00001 0.00009 0.00002 0.00006 -0.00004 -0.00001 0.00009 -0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00005 -0.00000 -0.00002 0.00008 -0.00006 0.00000 0.00008 -0.00008 -0.00000 -0.00004 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00009 -0.00003 -0.00002 0.00018 -0.00016 0.00041 0.00045 0.00043 -0.00079 -0.00075 -0.00078 -0.00075 -0.00052 0.00047 0.00070 0.00004 -0.00019 -0.00025 -0.00048 0.00048 0.00049 0.00077 0.00078 -0.00013 0.00008 -0.00012 0.00008 -0.00004 0.00016 0.00015 0.00014 0.00007 0.00025 0.00024 0.00017 0.00012 0.00011 0.00005 0.00015 0.00012 0.00014 0.00003 -0.00000 0.00002 0.00009 0.00006 0.00008 0.00024 0.00018 0.00005 -0.00001 -0.00023 -0.00026 -0.00003 -0.00006 -0.00004 -0.00003 0.00002 0.00003 -0.00000 0.00001 0.00003 0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00007 0.00023 0.00006 0.00023 -0.00007 -0.00009 -0.00006 -0.00008 0.00004 0.00013 -0.00012 -0.00003 -0.00005 -0.00006 -0.00003 -0.00005 -0.00015 -0.00024 -0.00080 -0.00089 0.00015 0.00016 0.00081 0.00083 -0.00878 -0.00878 -0.00850 -0.00946 -0.00946 -0.00918 2.32912 2.79306 2.57895 1.90860 2.61891 2.66581 1.91155 2.90821 2.90603 2.91225 2.64737 2.64158 2.05971 2.06340 2.06470 2.06831 2.06657 2.06264 2.63151 2.04911 2.63936 2.04551 2.63758 2.05040 2.63216 2.05033 2.04965 2.65126 2.64371 2.62654 2.05197 2.63662 2.04080 2.64748 2.64068 2.85065 2.05208 2.05158 2.07039 2.06878 2.06455 2.16724 2.03819 2.06780 2.21482 2.03497 2.00458 1.92959 1.91061 1.85093 1.97704 1.89022 1.90084 2.08771 2.13188 2.06230 1.94476 1.93764 1.90215 1.89940 1.89588 1.88254 1.92903 1.93877 1.91496 1.90017 1.89284 1.88698 2.11451 2.08621 2.08238 2.10944 2.10254 2.07117 2.14838 2.15044 1.98436 2.09768 2.08917 2.09632 2.10181 2.08530 2.09607 2.08061 2.10112 2.10144 2.05837 2.15254 2.07147 2.10549 2.08533 2.09236 2.09231 2.09587 2.09500 2.04899 2.10841 2.12575 2.11795 2.07808 2.08711 2.13002 2.06937 2.08376 1.93997 1.94166 1.94460 1.86919 1.88102 1.88424 1.02001 -1.16978 3.06529 -1.96772 2.12567 0.07756 0.04174 -3.09526 3.02705 -0.10995 0.05956 -3.08663 2.93079 -0.21540 2.63197 -0.55318 -0.24328 2.85475 0.68755 -2.50960 2.83934 -0.35781 -1.33335 1.75269 1.17748 -2.98551 -0.91444 -0.98472 1.13548 -3.07664 -3.08921 -0.96901 1.10206 1.06709 -1.04412 -3.12953 3.13856 1.02734 -1.05806 -0.98755 -3.09876 1.09902 3.09446 -0.06083 0.00621 3.13411 -3.09235 0.05842 -0.00554 -3.13795 -0.00327 3.13406 -3.13120 0.00612 0.00194 -3.13411 3.13452 -0.00153 -0.00049 3.13684 -3.13780 -0.00047 0.00115 -3.13618 3.13716 -0.00017 3.10258 -0.04176 0.00247 3.14132 -3.11225 0.02948 -0.01453 3.12721 0.01024 -3.14121 -3.12859 0.00314 0.01454 -3.13562 -3.12719 0.00583 -0.01039 3.14112 3.14129 0.00961 -0.00199 -3.13494 3.12941 -0.00355 1.15034 -0.93102 -3.03455 -1.98071 2.22111 0.11758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.016852 0.002091 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.983684e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 580 A 560 A 560 880 580 72 72 1467.3453759010 40 40 40 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 -0.0385886071 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.284394 0.000000 2.304479 2.302933 0.000000 2.874507 1.478038 3.711998 0.000000 3.038476 2.480121 4.309856 1.538971 0.000000 3.124416 2.462592 4.359546 1.537809 2.569775 0.000000 4.341171 2.412343 4.669857 1.541100 2.496504 2.505173 0.000000 3.440763 2.891096 4.263337 2.542013 1.400934 3.850154 3.187049 0.000000 3.742099 3.716178 5.457139 2.571377 1.397856 2.935896 3.438283 2.401061 0.000000 1.232507 1.364766 1.385844 2.512562 3.066566 3.114725 3.733086 3.311039 4.130618 0.000000 4.370852 4.249591 5.362028 3.834122 2.433155 4.990283 4.422105 1.392539 2.781372 4.473761 0.000000 4.613350 4.851283 6.355834 3.854845 2.430596 4.324659 4.607897 2.775743 1.396702 5.112650 2.405365 0.000000 4.889245 5.074257 6.322722 4.356919 2.819129 5.189175 5.018658 2.417019 2.421010 5.263019 1.395762 1.392880 0.000000 2.910149 3.658648 1.410719 4.993441 5.434375 5.479449 6.055787 5.310515 6.452934 2.501631 6.223008 7.225703 7.130733 0.000000 4.220518 4.657158 2.410960 6.072918 6.688563 6.499387 6.972451 6.561611 7.762339 3.684036 7.518516 8.590095 8.487500 1.402976 0.000000 2.941158 4.396605 2.473137 5.524213 5.637003 5.947443 6.772532 5.451632 6.451681 3.075703 6.110978 7.020255 6.871729 1.398998 2.410369 0.000000 5.251666 6.471488 4.242844 7.741122 8.024756 8.064338 8.878788 7.809034 8.875162 5.229460 8.463658 9.459358 9.273928 2.833763 2.433258 2.442984 0.000000 5.211465 5.970330 3.694171 7.349741 7.860691 7.707580 8.323016 7.685623 8.855123 4.888092 8.519629 9.591504 9.444210 2.426440 1.389911 2.782992 1.400995 0.000000 4.246474 5.770958 3.733118 6.906853 6.996560 7.248826 8.159128 6.774612 7.741875 4.449257 7.323118 8.228702 8.039540 2.418422 2.767693 1.395239 1.397404 2.391099 0.000000 6.659643 7.975689 5.750934 9.226859 9.463228 9.501456 10.384596 9.220023 10.254714 6.719009 9.784705 10.768281 10.551794 4.342232 3.814981 3.830676 1.508496 2.530407 2.539590 0.000000 2.556446 2.790100 4.228464 2.185688 2.813208 1.089962 3.469939 4.048645 2.965813 2.944375 5.060555 4.244305 5.147536 5.136506 6.225843 5.398113 7.520595 7.318020 6.628969 8.902001 0.000000 4.070835 3.413695 5.425359 2.182141 2.874221 1.091896 2.716952 4.248545 2.824685 4.152745 5.238198 4.166687 5.212403 6.553046 7.590480 6.961623 9.119034 8.793890 8.258768 10.544429 1.774393 0.000000 3.570009 2.635218 4.348337 2.156799 3.498293 1.092596 2.748955 4.661232 4.013304 3.327774 5.901583 5.405762 6.219510 5.467239 6.294266 6.131439 8.038150 7.527082 7.388546 9.470564 1.772703 1.765763 0.000000 4.737107 2.666068 4.757268 2.180756 3.461144 2.719693 1.094509 4.169736 4.384217 3.993998 5.460878 5.628350 6.089467 6.143224 6.884064 7.027235 8.954747 8.258644 8.378077 10.456473 3.745969 2.998286 2.509871 0.000000 4.692355 2.663192 4.704097 2.187092 2.734794 3.470243 1.093585 2.916255 3.843263 3.954524 4.091701 4.798504 4.908826 6.094252 6.983531 6.831035 8.908981 8.333657 8.210756 10.411334 4.331951 3.745532 3.739013 1.779935 0.000000 5.033693 3.371294 5.666401 2.168282 2.727983 2.758710 1.091503 3.562710 3.259447 4.615937 4.588976 4.357999 4.928510 7.026400 7.997581 7.645812 9.826794 9.331982 9.036188 11.325505 3.746206 2.519754 3.143673 1.773586 1.769095 0.000000 3.165798 1.009991 2.436145 2.133041 3.163995 3.205495 2.431047 3.321525 4.487278 2.048649 4.687753 5.577821 5.668324 3.844572 4.626387 4.796540 6.669477 5.996099 6.128706 8.175184 3.701148 4.078788 3.160158 2.465743 2.403043 3.510032 0.000000 3.511456 2.580461 3.698656 2.725451 2.153117 4.192377 3.179660 1.084346 3.386588 3.038332 2.143229 3.860012 3.394517 4.793332 5.933410 5.118294 7.344438 7.094546 6.439131 8.773803 4.472484 4.754413 4.804978 4.013342 2.664213 3.811285 2.725289 0.000000 4.037759 4.065403 5.880384 2.791037 2.158722 2.568772 3.631072 3.391394 1.082439 4.501105 3.863542 2.138477 3.390802 6.867711 8.133975 6.900053 9.269838 9.226921 8.167638 10.639855 2.556104 2.167093 3.632166 4.418538 4.287898 3.302211 4.882564 4.294608 0.000000 5.020837 4.880757 5.693718 4.689486 3.410844 5.948874 5.167880 2.147956 3.866348 5.026303 1.085027 3.391874 2.155214 6.453076 7.687233 6.304386 8.536393 8.620485 7.431098 9.801433 6.025235 6.259718 6.800212 6.170063 4.652549 5.411703 5.175318 2.461002 4.948552 0.000000 5.393495 5.795671 7.293627 4.719130 3.407172 4.930849 5.449533 3.860677 2.149287 6.015702 3.392195 1.084989 2.152426 8.105758 9.481259 7.813393 10.232937 10.438017 8.963816 11.495185 4.768327 4.603050 6.018736 6.432616 5.732381 5.059080 6.564106 4.944955 2.449934 4.294009 0.000000 5.809623 6.124925 7.239997 5.441485 3.903748 6.242945 6.060697 3.401567 3.405384 6.240957 2.157799 2.155386 1.084630 7.952301 9.312790 7.572517 9.923720 10.193517 8.650605 11.129576 6.153191 6.219174 7.285890 7.140942 5.894754 5.918756 6.698800 4.290687 4.284687 2.488727 2.485858 0.000000 4.684814 4.623093 2.615895 6.073456 6.881538 6.513925 6.770508 6.799161 8.040758 3.918712 7.872261 8.970407 8.902344 2.155605 1.085845 3.395007 3.412508 2.148250 3.853505 4.678026 6.399077 7.596053 6.161293 6.534605 6.763033 7.829429 4.394318 6.085781 8.379121 8.058005 9.896184 9.783585 0.000000 2.391856 4.158796 2.726643 5.071548 4.941168 5.514108 6.413935 4.751291 5.625300 2.849865 5.280065 6.080441 5.928974 2.153617 3.394107 1.079969 3.414579 3.862845 2.149798 4.688676 4.899582 6.453412 5.880530 6.816032 6.492291 7.191949 4.720439 4.589785 6.113741 5.523390 6.835990 6.592962 4.294128 0.000000 6.206089 6.787335 4.549614 8.199193 8.806955 8.533969 9.076905 8.636541 9.840654 5.799057 9.509078 10.618492 10.472272 3.402821 2.139522 3.868803 2.155026 1.085913 3.381039 2.732326 8.195126 9.624008 8.253715 8.917256 9.073064 10.110623 6.711165 7.988264 10.190306 9.586224 11.477824 11.233419 2.458541 4.948683 0.000000 4.709093 6.472266 4.607032 7.478975 7.386871 7.782932 8.807604 7.139744 7.983961 5.128323 7.512274 8.320821 8.102155 3.393056 3.853254 2.138677 2.149533 3.380119 1.085653 2.745651 7.069595 8.735874 8.029322 9.116549 8.870667 9.618571 6.923520 6.921398 8.417352 7.592836 8.971768 8.606060 4.939080 2.455066 4.286480 0.000000 7.343813 8.488602 6.214791 9.795452 10.006014 10.201670 10.871159 9.633723 10.871662 7.289030 10.160743 11.344549 11.014465 4.842427 4.197228 4.435529 2.160651 2.894629 3.220346 1.095643 9.670636 11.258180 10.170842 10.946861 10.797868 11.844265 8.588139 9.101244 11.332167 10.069696 12.117311 11.559413 4.961487 5.303754 2.874708 3.436821 0.000000 7.159428 8.434981 6.230377 9.691276 10.058364 9.835207 10.835496 9.929939 10.841238 7.203264 10.581839 11.444459 11.327088 4.847846 4.138094 4.503251 2.161303 2.808006 3.303792 1.094722 9.228326 10.880310 9.703542 10.814017 10.933977 11.781329 8.624608 9.488464 11.140460 10.667202 12.152731 11.953243 4.867169 5.404425 2.709608 3.573776 1.761850 0.000000 6.823654 8.378183 6.250112 9.532766 9.627912 9.768195 10.781448 9.382882 10.300453 7.063271 9.824430 10.706810 10.484556 4.852785 4.592510 4.045641 2.161682 3.435724 2.652867 1.092520 9.079975 10.771893 9.833912 10.937872 10.832790 11.669296 8.682381 9.038010 10.684152 9.838737 11.363340 10.985966 5.545724 4.713499 3.787336 2.405993 1.767616 1.769154 0.000000 3.166231 2.422896 1.011558 3.899722 4.705972 4.625582 4.549463 4.635101 5.958787 2.049199 5.822121 6.926038 6.875428 2.052568 2.527159 3.324241 4.726004 3.906710 4.459632 6.205711 4.704117 5.672042 4.441738 4.465715 4.496780 5.613167 2.139367 3.916718 6.370609 6.109257 7.901573 7.820006 2.304040 3.697581 4.581676 5.412027 6.568848 6.619540 6.833121 0.000000 C17H20N2O 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 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.09,.0469,1.0244;-1.0442,-1.4885,-.3721;1.193,-.9863,-.5872;-2.4247,-1.3806,.1447;-2.9479,.0588,-.0074;-2.4712,-1.8942,1.5934;-3.2845,-2.3038,-.7403;-2.6403,.7887,-1.1629;-3.782,.6516,.9449;.0076,-.7531,.0919;-3.1428,2.0725,-1.3591;-4.2887,1.9387,.7515;-3.9719,2.6559,-.3998;2.4567,-.4281,-.3015;3.5958,-1.1803,-.6254;2.6278,.8511,.2385;5.0567,.6076,.1427;4.869,-.6655,-.4112;3.9134,1.3458,.4601;6.4442,1.1546,.3693;-1.9176,-1.2391,2.266;-3.5009,-1.9741,1.9478;-2.0253,-2.8909,1.6317;-2.9406,-3.3399,-.6618;-3.2417,-1.9954,-1.7887;-4.3258,-2.2599,-.4159;-.9117,-2.0473,-1.2029;-1.9896,.3529,-1.9129;-4.0411,.1225,1.853;-2.8838,2.6194,-2.2597;-4.9286,2.3799,1.5085;-4.3616,3.6573,-.5472;3.4779,-2.1749,-1.0448;1.7665,1.4548,.4837;5.733,-1.2696,-.6714;4.0214,2.3389,.8853;6.9607,1.3282,-.5812;7.0574,.4545,.9457;6.4156,2.1028,.9112;1.2119,-1.7887,-1.2028; 0.7139618 0.1536578 0.1381736 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= 560 RedAO= T EigKep= 1.52D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.71D-07 NBFU= 559 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -844.910055417570 -844.910055418 1 8.410660579812e+02 -4.899922220584e+03 1.746641049715e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323936794 LenY= 11323599814 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12432 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.51D-14 1.00D-09 XBig12= 2.58D+02 7.38D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.51D-14 1.00D-09 XBig12= 3.51D+01 7.94D-01. 120 vectors produced by pass 2 Test12= 3.51D-14 1.00D-09 XBig12= 2.23D-01 4.54D-02. 120 vectors produced by pass 3 Test12= 3.51D-14 1.00D-09 XBig12= 6.70D-04 2.47D-03. 120 vectors produced by pass 4 Test12= 3.51D-14 1.00D-09 XBig12= 1.15D-06 7.20D-05. 105 vectors produced by pass 5 Test12= 3.51D-14 1.00D-09 XBig12= 1.98D-09 3.30D-06. 34 vectors produced by pass 6 Test12= 3.51D-14 1.00D-09 XBig12= 2.68D-12 1.49D-07. 3 vectors produced by pass 7 Test12= 3.51D-14 1.00D-09 XBig12= 3.25D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 9.46D-15 Solved reduced A of dimension 742 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.367 -4.287 308.879 -19.815 17.212 248.411 356.776 -9.481 345.530 -25.903 24.930 287.051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29875.900S 2023-05-27T00:50:06.000 -19.08949 -14.34534 -14.33216 -10.30450 -10.22938 -10.21931 -10.18205 -10.17709 -10.17333 -10.17214 -10.17184 -10.17084 -10.17024 -10.16992 -10.16969 -10.16952 -10.16836 -10.16225 -10.15861 -10.15256 -1.05590 -0.94676 -0.92435 -0.85868 -0.85046 -0.79660 -0.76284 -0.74753 -0.74570 -0.73407 -0.69172 -0.68697 -0.63491 -0.62089 -0.60961 -0.60121 -0.58013 -0.56398 -0.55476 -0.53154 -0.51737 -0.47750 -0.46554 -0.46279 -0.45965 -0.44785 -0.44144 -0.43759 -0.43119 -0.42768 -0.41875 -0.41800 -0.41505 -0.40049 -0.38911 -0.38409 -0.37963 -0.37297 -0.36719 -0.36259 -0.35582 -0.35134 -0.34073 -0.33675 -0.33373 -0.30196 -0.28122 -0.26720 -0.25650 -0.25575 -0.24641 -0.21636 -0.01734 -0.01413 -0.01257 -0.01072 0.00098 0.01384 0.01717 0.02183 0.02913 0.03211 0.03876 0.04010 0.04277 0.04669 0.05160 0.05383 0.05758 0.05895 0.06007 0.06602 0.06709 0.07228 0.07854 0.08245 0.08491 0.08725 0.09073 0.09885 0.09956 0.10556 0.10687 0.11341 0.11433 0.12002 0.12650 0.12810 0.13053 0.13621 0.13685 0.13897 0.14243 0.14732 0.14944 0.15420 0.15686 0.15847 0.16052 0.16547 0.16816 0.17317 0.17354 0.17812 0.18084 0.18470 0.18603 0.18973 0.19009 0.19536 0.20034 0.20137 0.20604 0.20790 0.20977 0.21029 0.21528 0.21897 0.22105 0.22265 0.22306 0.22565 0.22926 0.23104 0.23442 0.23543 0.23968 0.24082 0.24353 0.24564 0.25120 0.25546 0.25645 0.26035 0.26429 0.26491 0.26544 0.26718 0.27160 0.27553 0.27625 0.28215 0.28639 0.28857 0.29046 0.29720 0.30148 0.30271 0.31038 0.31358 0.31423 0.31908 0.32431 0.32879 0.33482 0.33970 0.34318 0.34700 0.35121 0.35413 0.36108 0.36829 0.37291 0.37798 0.38725 0.39147 0.39599 0.40713 0.41166 0.41964 0.43123 0.43980 0.44552 0.45776 0.46396 0.47257 0.48152 0.48854 0.51004 0.51022 0.52312 0.52694 0.53681 0.53994 0.54169 0.54676 0.54805 0.55509 0.56255 0.56800 0.57218 0.57368 0.57842 0.58008 0.58495 0.59133 0.59347 0.60120 0.60801 0.62381 0.62746 0.63306 0.63704 0.64201 0.64700 0.65435 0.65916 0.66102 0.66375 0.67042 0.67147 0.67809 0.68929 0.69382 0.69720 0.70051 0.70903 0.71180 0.71431 0.71740 0.72029 0.72420 0.72843 0.73342 0.73492 0.74110 0.74544 0.74950 0.75599 0.76461 0.77102 0.77472 0.78858 0.79480 0.79769 0.80800 0.81624 0.82711 0.83603 0.84214 0.84876 0.85604 0.86295 0.86373 0.86919 0.87106 0.88162 0.89084 0.89549 0.90520 0.91895 0.92504 0.93212 0.93820 0.94272 0.95506 0.95705 0.96667 0.97724 0.99515 1.00301 1.00913 1.01580 1.02699 1.03643 1.04284 1.04455 1.05188 1.06981 1.07722 1.08470 1.09058 1.09418 1.10655 1.11985 1.12806 1.14006 1.15436 1.17302 1.18243 1.20112 1.22437 1.23024 1.24067 1.26764 1.28409 1.29714 1.31336 1.31628 1.32211 1.35238 1.36415 1.36734 1.37252 1.40012 1.42437 1.44378 1.45973 1.46870 1.47347 1.47744 1.49816 1.50414 1.50560 1.51263 1.52090 1.52627 1.52712 1.54131 1.54621 1.55214 1.55775 1.56112 1.56569 1.57742 1.57881 1.58458 1.58841 1.59293 1.60294 1.61749 1.62695 1.63503 1.64179 1.64512 1.66178 1.67031 1.67844 1.69231 1.69556 1.70320 1.71436 1.71961 1.73359 1.73661 1.75197 1.75764 1.76284 1.76947 1.78256 1.78620 1.79387 1.79780 1.80202 1.81281 1.82282 1.82726 1.84086 1.84677 1.85483 1.86142 1.89382 1.90666 1.91476 1.93015 1.93707 1.93892 1.94719 1.94845 1.95387 1.95997 1.96121 1.97126 1.97253 1.97735 1.98957 2.00000 2.01064 2.01893 2.03621 2.05362 2.06521 2.07525 2.08648 2.09995 2.11318 2.12302 2.13071 2.15376 2.15862 2.16554 2.18483 2.19316 2.21202 2.22119 2.24662 2.27100 2.28096 2.28967 2.32238 2.34166 2.35265 2.36382 2.38999 2.39465 2.40862 2.41990 2.42336 2.42603 2.43509 2.45241 2.45728 2.46513 2.47242 2.49133 2.50409 2.51805 2.53369 2.54240 2.54566 2.55481 2.57586 2.58603 2.59717 2.60515 2.61070 2.63382 2.64246 2.65024 2.65905 2.67527 2.68609 2.69266 2.70652 2.70985 2.71343 2.72050 2.72716 2.72861 2.74236 2.74435 2.74844 2.76210 2.76861 2.77649 2.78908 2.80990 2.81154 2.82143 2.82422 2.83205 2.83898 2.85438 2.87585 2.88107 2.88833 2.89107 2.89993 2.91968 2.92773 2.93313 2.94192 2.94457 2.94942 2.95520 2.96949 2.97871 2.99232 3.00257 3.00830 3.03466 3.08118 3.09280 3.10227 3.13122 3.17671 3.19353 3.20684 3.22117 3.23071 3.29584 3.32406 3.35123 3.36274 3.37566 3.39156 3.39559 3.40648 3.45114 3.50195 3.51430 3.52703 3.56651 3.59849 3.62813 3.64092 3.66191 3.67331 3.71791 3.80265 3.80409 3.81315 3.84365 3.84767 3.85930 3.89797 3.92554 3.97195 3.99375 4.00517 4.02272 4.04959 4.05406 4.15592 4.16906 4.18067 4.18132 4.27395 4.34399 4.40660 4.73462 4.85246 4.85551 4.87712 4.95539 5.14929 5.18895 5.37025 5.84288 23.61435 23.62249 23.78485 23.88313 23.93382 23.95832 23.96804 23.97527 23.97881 23.98985 24.00134 24.06603 24.09079 24.10567 24.10993 24.19038 24.20124 35.59373 35.67456 50.05349 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 O N N C 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 -0.434553 -0.174577 -0.097453 0.385602 0.741843 -0.551594 -0.616076 -0.270171 -0.347399 -0.153176 -0.495675 -0.344267 -0.156706 0.030265 -0.295935 0.791168 0.722013 -0.505019 -1.214893 -0.479974 0.176481 0.151990 0.161978 0.164080 0.165287 0.168056 0.307046 0.152658 0.147581 0.153926 0.155118 0.154757 0.147329 0.164959 0.150965 0.149107 0.170942 0.162362 0.152072 0.309882 -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 O N N C C C C C C C C C C C C C C C C C -0.434553 0.132469 0.212429 0.385602 0.741843 -0.061146 -0.118653 -0.117513 -0.199818 -0.153176 -0.341749 -0.189149 -0.001949 0.030265 -0.148606 0.956127 0.722013 -0.354054 -1.065786 0.005402 0.00000 -1.21011817e-01 -1.71172331e+00 -1.56514952e+00 3.51367239e+02 -4.28709264e+00 3.08878534e+02 -1.98148952e+01 1.72121830e+01 2.48411337e+02 -0.0002 0.0005 0.0007 6.6773 7.8889 10.6537 22.2365 30.7999 31.5049 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1071 30.1726 30.7824 35.3652 47.6333 79.2490 95.2041 135.5070 152.8346 208.1252 224.5455 231.9330 280.4301 304.2654 313.2182 321.4122 328.7853 341.0955 356.4659 360.1889 407.4972 412.9114 421.9110 430.8769 466.2748 487.3000 516.7402 540.3314 570.7673 598.0467 633.6847 650.9139 710.8884 717.0503 723.4910 766.3705 771.3285 783.3780 801.5830 833.3694 843.6751 856.2079 857.7951 922.3613 935.6020 952.5751 958.0098 971.3777 983.8177 992.3641 1008.5741 1010.2377 1014.3474 1034.4271 1037.7992 1049.0836 1062.5265 1080.3735 1105.8739 1125.8409 1153.4349 1181.5918 1185.0642 1208.5461 1212.1905 1214.2061 1233.6735 1252.7455 1264.3412 1282.9062 1325.6719 1333.4560 1341.8251 1356.0363 1402.2049 1411.7166 1419.6901 1430.0603 1471.3393 1472.1839 1480.1128 1482.3066 1483.6777 1493.7884 1504.0632 1523.4429 1541.0492 1546.6884 1552.0149 1618.8871 1626.9322 1638.9495 1651.1271 1690.6551 3016.5906 3024.9133 3042.9642 3065.3753 3091.8681 3096.1810 3104.9230 3114.3739 3131.1190 3152.5153 3158.0431 3160.6870 3165.3817 3169.5629 3175.3959 3184.6654 3197.7222 3228.8716 3591.9448 3609.8841 5.1606 3.8857 1.0494 3.7167 4.5688 6.6002 4.3510 3.3627 3.7333 3.6861 4.3599 2.8667 1.2867 2.3037 3.2537 1.2945 1.4362 2.7500 3.3899 2.6978 3.5468 2.8610 3.0063 3.2531 1.7956 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0563,.1473,-1.0231;1.2298,-1.3926,.1893;-1.0468,-1.2052,.4817;2.5727,-1.0556,-.328;2.9145,.4145,-.0274;2.6477,-1.4034,-1.8241;3.5631,-1.95,.443;2.5462,.9732,1.2033;3.644,1.2059,-.9194;.0828,-.7524,-.1812;2.8882,2.2827,1.5312;3.9897,2.5194,-.594;3.6137,3.0649,.6313;-2.3772,-.7856,.2717;-3.4046,-1.7068,.5251;-2.7208,.5111,-.1254;-5.0969,-.0487,-.0298;-4.7372,-1.3388,.3815;-4.0634,.8585,-.2783;-6.5472,.3377,-.181;1.9999,-.757,-2.416;3.6703,-1.3136,-2.1962;2.3297,-2.4392,-1.9646;3.3501,-3.0073,.257;3.5076,-1.7618,1.5188;4.5823,-1.7397,.1137;1.1889,-2.0483,.9564;1.9739,.3814,1.9091;3.9451,.8129,-1.882;2.5847,2.694,2.4883;4.5503,3.116,-1.306;3.878,4.0866,.8815;-3.1525,-2.7169,.8336;-1.9485,1.2421,-.3136;-5.5119,-2.0722,.5846;-4.3057,1.8689,-.5928;-7.0579,.3428,.7883;-7.0816,-.37,-.8227;-6.6512,1.3337,-.6178;-.9498,-2.0639,1.0075; Gaussian 16 27-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H20N2O)] 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 0 248.19469999999984 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octa #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 dymron CONF31 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 580 A 560 A 560 880 580 72 72 1467.3453759010 40 40 40 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 -0.0385886071 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.284394 0.000000 2.304479 2.302933 0.000000 2.874507 1.478038 3.711998 0.000000 3.038476 2.480121 4.309856 1.538971 0.000000 3.124416 2.462592 4.359546 1.537809 2.569775 0.000000 4.341171 2.412343 4.669857 1.541100 2.496504 2.505173 0.000000 3.440763 2.891096 4.263337 2.542013 1.400934 3.850154 3.187049 0.000000 3.742099 3.716178 5.457139 2.571377 1.397856 2.935896 3.438283 2.401061 0.000000 1.232507 1.364766 1.385844 2.512562 3.066566 3.114725 3.733086 3.311039 4.130618 0.000000 4.370852 4.249591 5.362028 3.834122 2.433155 4.990283 4.422105 1.392539 2.781372 4.473761 0.000000 4.613350 4.851283 6.355834 3.854845 2.430596 4.324659 4.607897 2.775743 1.396702 5.112650 2.405365 0.000000 4.889245 5.074257 6.322722 4.356919 2.819129 5.189175 5.018658 2.417019 2.421010 5.263019 1.395762 1.392880 0.000000 2.910149 3.658648 1.410719 4.993441 5.434375 5.479449 6.055787 5.310515 6.452934 2.501631 6.223008 7.225703 7.130733 0.000000 4.220518 4.657158 2.410960 6.072918 6.688563 6.499387 6.972451 6.561611 7.762339 3.684036 7.518516 8.590095 8.487500 1.402976 0.000000 2.941158 4.396605 2.473137 5.524213 5.637003 5.947443 6.772532 5.451632 6.451681 3.075703 6.110978 7.020255 6.871729 1.398998 2.410369 0.000000 5.251666 6.471488 4.242844 7.741122 8.024756 8.064338 8.878788 7.809034 8.875162 5.229460 8.463658 9.459358 9.273928 2.833763 2.433258 2.442984 0.000000 5.211465 5.970330 3.694171 7.349741 7.860691 7.707580 8.323016 7.685623 8.855123 4.888092 8.519629 9.591504 9.444210 2.426440 1.389911 2.782992 1.400995 0.000000 4.246474 5.770958 3.733118 6.906853 6.996560 7.248826 8.159128 6.774612 7.741875 4.449257 7.323118 8.228702 8.039540 2.418422 2.767693 1.395239 1.397404 2.391099 0.000000 6.659643 7.975689 5.750934 9.226859 9.463228 9.501456 10.384596 9.220023 10.254714 6.719009 9.784705 10.768281 10.551794 4.342232 3.814981 3.830676 1.508496 2.530407 2.539590 0.000000 2.556446 2.790100 4.228464 2.185688 2.813208 1.089962 3.469939 4.048645 2.965813 2.944375 5.060555 4.244305 5.147536 5.136506 6.225843 5.398113 7.520595 7.318020 6.628969 8.902001 0.000000 4.070835 3.413695 5.425359 2.182141 2.874221 1.091896 2.716952 4.248545 2.824685 4.152745 5.238198 4.166687 5.212403 6.553046 7.590480 6.961623 9.119034 8.793890 8.258768 10.544429 1.774393 0.000000 3.570009 2.635218 4.348337 2.156799 3.498293 1.092596 2.748955 4.661232 4.013304 3.327774 5.901583 5.405762 6.219510 5.467239 6.294266 6.131439 8.038150 7.527082 7.388546 9.470564 1.772703 1.765763 0.000000 4.737107 2.666068 4.757268 2.180756 3.461144 2.719693 1.094509 4.169736 4.384217 3.993998 5.460878 5.628350 6.089467 6.143224 6.884064 7.027235 8.954747 8.258644 8.378077 10.456473 3.745969 2.998286 2.509871 0.000000 4.692355 2.663192 4.704097 2.187092 2.734794 3.470243 1.093585 2.916255 3.843263 3.954524 4.091701 4.798504 4.908826 6.094252 6.983531 6.831035 8.908981 8.333657 8.210756 10.411334 4.331951 3.745532 3.739013 1.779935 0.000000 5.033693 3.371294 5.666401 2.168282 2.727983 2.758710 1.091503 3.562710 3.259447 4.615937 4.588976 4.357999 4.928510 7.026400 7.997581 7.645812 9.826794 9.331982 9.036188 11.325505 3.746206 2.519754 3.143673 1.773586 1.769095 0.000000 3.165798 1.009991 2.436145 2.133041 3.163995 3.205495 2.431047 3.321525 4.487278 2.048649 4.687753 5.577821 5.668324 3.844572 4.626387 4.796540 6.669477 5.996099 6.128706 8.175184 3.701148 4.078788 3.160158 2.465743 2.403043 3.510032 0.000000 3.511456 2.580461 3.698656 2.725451 2.153117 4.192377 3.179660 1.084346 3.386588 3.038332 2.143229 3.860012 3.394517 4.793332 5.933410 5.118294 7.344438 7.094546 6.439131 8.773803 4.472484 4.754413 4.804978 4.013342 2.664213 3.811285 2.725289 0.000000 4.037759 4.065403 5.880384 2.791037 2.158722 2.568772 3.631072 3.391394 1.082439 4.501105 3.863542 2.138477 3.390802 6.867711 8.133975 6.900053 9.269838 9.226921 8.167638 10.639855 2.556104 2.167093 3.632166 4.418538 4.287898 3.302211 4.882564 4.294608 0.000000 5.020837 4.880757 5.693718 4.689486 3.410844 5.948874 5.167880 2.147956 3.866348 5.026303 1.085027 3.391874 2.155214 6.453076 7.687233 6.304386 8.536393 8.620485 7.431098 9.801433 6.025235 6.259718 6.800212 6.170063 4.652549 5.411703 5.175318 2.461002 4.948552 0.000000 5.393495 5.795671 7.293627 4.719130 3.407172 4.930849 5.449533 3.860677 2.149287 6.015702 3.392195 1.084989 2.152426 8.105758 9.481259 7.813393 10.232937 10.438017 8.963816 11.495185 4.768327 4.603050 6.018736 6.432616 5.732381 5.059080 6.564106 4.944955 2.449934 4.294009 0.000000 5.809623 6.124925 7.239997 5.441485 3.903748 6.242945 6.060697 3.401567 3.405384 6.240957 2.157799 2.155386 1.084630 7.952301 9.312790 7.572517 9.923720 10.193517 8.650605 11.129576 6.153191 6.219174 7.285890 7.140942 5.894754 5.918756 6.698800 4.290687 4.284687 2.488727 2.485858 0.000000 4.684814 4.623093 2.615895 6.073456 6.881538 6.513925 6.770508 6.799161 8.040758 3.918712 7.872261 8.970407 8.902344 2.155605 1.085845 3.395007 3.412508 2.148250 3.853505 4.678026 6.399077 7.596053 6.161293 6.534605 6.763033 7.829429 4.394318 6.085781 8.379121 8.058005 9.896184 9.783585 0.000000 2.391856 4.158796 2.726643 5.071548 4.941168 5.514108 6.413935 4.751291 5.625300 2.849865 5.280065 6.080441 5.928974 2.153617 3.394107 1.079969 3.414579 3.862845 2.149798 4.688676 4.899582 6.453412 5.880530 6.816032 6.492291 7.191949 4.720439 4.589785 6.113741 5.523390 6.835990 6.592962 4.294128 0.000000 6.206089 6.787335 4.549614 8.199193 8.806955 8.533969 9.076905 8.636541 9.840654 5.799057 9.509078 10.618492 10.472272 3.402821 2.139522 3.868803 2.155026 1.085913 3.381039 2.732326 8.195126 9.624008 8.253715 8.917256 9.073064 10.110623 6.711165 7.988264 10.190306 9.586224 11.477824 11.233419 2.458541 4.948683 0.000000 4.709093 6.472266 4.607032 7.478975 7.386871 7.782932 8.807604 7.139744 7.983961 5.128323 7.512274 8.320821 8.102155 3.393056 3.853254 2.138677 2.149533 3.380119 1.085653 2.745651 7.069595 8.735874 8.029322 9.116549 8.870667 9.618571 6.923520 6.921398 8.417352 7.592836 8.971768 8.606060 4.939080 2.455066 4.286480 0.000000 7.343813 8.488602 6.214791 9.795452 10.006014 10.201670 10.871159 9.633723 10.871662 7.289030 10.160743 11.344549 11.014465 4.842427 4.197228 4.435529 2.160651 2.894629 3.220346 1.095643 9.670636 11.258180 10.170842 10.946861 10.797868 11.844265 8.588139 9.101244 11.332167 10.069696 12.117311 11.559413 4.961487 5.303754 2.874708 3.436821 0.000000 7.159428 8.434981 6.230377 9.691276 10.058364 9.835207 10.835496 9.929939 10.841238 7.203264 10.581839 11.444459 11.327088 4.847846 4.138094 4.503251 2.161303 2.808006 3.303792 1.094722 9.228326 10.880310 9.703542 10.814017 10.933977 11.781329 8.624608 9.488464 11.140460 10.667202 12.152731 11.953243 4.867169 5.404425 2.709608 3.573776 1.761850 0.000000 6.823654 8.378183 6.250112 9.532766 9.627912 9.768195 10.781448 9.382882 10.300453 7.063271 9.824430 10.706810 10.484556 4.852785 4.592510 4.045641 2.161682 3.435724 2.652867 1.092520 9.079975 10.771893 9.833912 10.937872 10.832790 11.669296 8.682381 9.038010 10.684152 9.838737 11.363340 10.985966 5.545724 4.713499 3.787336 2.405993 1.767616 1.769154 0.000000 3.166231 2.422896 1.011558 3.899722 4.705972 4.625582 4.549463 4.635101 5.958787 2.049199 5.822121 6.926038 6.875428 2.052568 2.527159 3.324241 4.726004 3.906710 4.459632 6.205711 4.704117 5.672042 4.441738 4.465715 4.496780 5.613167 2.139367 3.916718 6.370609 6.109257 7.901573 7.820006 2.304040 3.697581 4.581676 5.412027 6.568848 6.619540 6.833121 0.000000 C17H20N2O 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 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.09,.0469,1.0244;-1.0442,-1.4885,-.3721;1.193,-.9863,-.5872;-2.4247,-1.3806,.1447;-2.9479,.0588,-.0074;-2.4712,-1.8942,1.5934;-3.2845,-2.3038,-.7403;-2.6403,.7887,-1.1629;-3.782,.6516,.9449;.0076,-.7531,.0919;-3.1428,2.0725,-1.3591;-4.2887,1.9387,.7515;-3.9719,2.6559,-.3998;2.4567,-.4281,-.3015;3.5958,-1.1803,-.6254;2.6278,.8511,.2385;5.0567,.6076,.1427;4.869,-.6655,-.4112;3.9134,1.3458,.4601;6.4442,1.1546,.3693;-1.9176,-1.2391,2.266;-3.5009,-1.9741,1.9478;-2.0253,-2.8909,1.6317;-2.9406,-3.3399,-.6618;-3.2417,-1.9954,-1.7887;-4.3258,-2.2599,-.4159;-.9117,-2.0473,-1.2029;-1.9896,.3529,-1.9129;-4.0411,.1225,1.853;-2.8838,2.6194,-2.2597;-4.9286,2.3799,1.5085;-4.3616,3.6573,-.5472;3.4779,-2.1749,-1.0448;1.7665,1.4548,.4837;5.733,-1.2696,-.6714;4.0214,2.3389,.8853;6.9607,1.3282,-.5812;7.0574,.4545,.9457;6.4156,2.1028,.9112;1.2119,-1.7887,-1.2028; 0.7139618 0.1536578 0.1381736 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= 560 RedAO= T EigKep= 1.52D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.71D-07 NBFU= 559 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -844.910055417585 -844.910055418 1 8.410660583567e+02 -4.899922223971e+03 1.746641052727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323936794 LenY= 11323599814 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. PT248.600S 2023-05-27T00:50:39.000 -19.08949 -14.34534 -14.33216 -10.30450 -10.22938 -10.21931 -10.18205 -10.17709 -10.17333 -10.17214 -10.17184 -10.17084 -10.17024 -10.16992 -10.16969 -10.16952 -10.16836 -10.16225 -10.15861 -10.15256 -1.05590 -0.94676 -0.92435 -0.85868 -0.85046 -0.79660 -0.76284 -0.74753 -0.74570 -0.73407 -0.69172 -0.68697 -0.63491 -0.62089 -0.60961 -0.60121 -0.58013 -0.56398 -0.55476 -0.53154 -0.51737 -0.47750 -0.46554 -0.46279 -0.45965 -0.44785 -0.44144 -0.43759 -0.43119 -0.42768 -0.41875 -0.41800 -0.41505 -0.40049 -0.38911 -0.38409 -0.37963 -0.37297 -0.36719 -0.36259 -0.35582 -0.35134 -0.34073 -0.33675 -0.33373 -0.30196 -0.28122 -0.26720 -0.25650 -0.25575 -0.24641 -0.21636 -0.01734 -0.01413 -0.01257 -0.01072 0.00098 0.01384 0.01717 0.02183 0.02913 0.03211 0.03876 0.04010 0.04277 0.04669 0.05160 0.05383 0.05758 0.05895 0.06007 0.06602 0.06709 0.07228 0.07854 0.08245 0.08491 0.08725 0.09073 0.09885 0.09956 0.10556 0.10687 0.11341 0.11433 0.12002 0.12650 0.12810 0.13053 0.13621 0.13685 0.13897 0.14243 0.14732 0.14944 0.15420 0.15686 0.15847 0.16052 0.16547 0.16816 0.17317 0.17354 0.17812 0.18084 0.18470 0.18603 0.18973 0.19009 0.19536 0.20034 0.20137 0.20604 0.20790 0.20977 0.21029 0.21528 0.21897 0.22105 0.22265 0.22306 0.22565 0.22926 0.23104 0.23442 0.23543 0.23968 0.24082 0.24353 0.24564 0.25120 0.25546 0.25645 0.26035 0.26429 0.26491 0.26544 0.26718 0.27160 0.27553 0.27625 0.28215 0.28639 0.28857 0.29046 0.29720 0.30148 0.30271 0.31038 0.31358 0.31423 0.31908 0.32431 0.32879 0.33482 0.33970 0.34318 0.34700 0.35121 0.35413 0.36108 0.36829 0.37291 0.37798 0.38725 0.39147 0.39599 0.40713 0.41166 0.41964 0.43123 0.43980 0.44552 0.45776 0.46396 0.47257 0.48152 0.48854 0.51004 0.51022 0.52312 0.52694 0.53681 0.53994 0.54169 0.54676 0.54805 0.55509 0.56255 0.56800 0.57218 0.57368 0.57842 0.58008 0.58495 0.59133 0.59347 0.60120 0.60801 0.62381 0.62746 0.63306 0.63704 0.64201 0.64700 0.65435 0.65916 0.66102 0.66375 0.67042 0.67147 0.67809 0.68929 0.69382 0.69720 0.70051 0.70903 0.71180 0.71431 0.71740 0.72029 0.72420 0.72843 0.73342 0.73492 0.74110 0.74544 0.74950 0.75599 0.76461 0.77102 0.77472 0.78858 0.79480 0.79769 0.80800 0.81624 0.82711 0.83603 0.84214 0.84876 0.85604 0.86295 0.86373 0.86919 0.87106 0.88162 0.89084 0.89549 0.90520 0.91895 0.92504 0.93212 0.93820 0.94272 0.95506 0.95705 0.96667 0.97724 0.99515 1.00301 1.00913 1.01580 1.02699 1.03643 1.04284 1.04455 1.05188 1.06981 1.07722 1.08470 1.09058 1.09418 1.10655 1.11985 1.12807 1.14006 1.15436 1.17302 1.18243 1.20112 1.22437 1.23024 1.24067 1.26764 1.28409 1.29714 1.31336 1.31628 1.32211 1.35238 1.36415 1.36734 1.37252 1.40012 1.42437 1.44378 1.45973 1.46870 1.47347 1.47744 1.49816 1.50414 1.50560 1.51263 1.52090 1.52627 1.52712 1.54131 1.54621 1.55214 1.55775 1.56112 1.56569 1.57742 1.57881 1.58458 1.58841 1.59293 1.60294 1.61749 1.62695 1.63503 1.64179 1.64512 1.66178 1.67031 1.67844 1.69231 1.69556 1.70320 1.71436 1.71961 1.73359 1.73661 1.75197 1.75764 1.76284 1.76947 1.78256 1.78620 1.79387 1.79780 1.80202 1.81281 1.82282 1.82726 1.84086 1.84677 1.85483 1.86142 1.89382 1.90666 1.91476 1.93015 1.93707 1.93892 1.94719 1.94845 1.95387 1.95997 1.96121 1.97126 1.97253 1.97735 1.98957 2.00000 2.01064 2.01893 2.03621 2.05362 2.06521 2.07525 2.08648 2.09995 2.11318 2.12302 2.13071 2.15376 2.15862 2.16554 2.18483 2.19316 2.21202 2.22119 2.24662 2.27100 2.28096 2.28967 2.32238 2.34166 2.35265 2.36382 2.38999 2.39465 2.40862 2.41990 2.42336 2.42603 2.43509 2.45241 2.45728 2.46513 2.47242 2.49133 2.50409 2.51805 2.53369 2.54240 2.54566 2.55481 2.57586 2.58603 2.59717 2.60515 2.61070 2.63382 2.64246 2.65024 2.65905 2.67527 2.68609 2.69266 2.70652 2.70985 2.71343 2.72050 2.72716 2.72861 2.74236 2.74435 2.74844 2.76210 2.76861 2.77649 2.78908 2.80990 2.81154 2.82143 2.82422 2.83205 2.83898 2.85438 2.87585 2.88107 2.88833 2.89107 2.89993 2.91968 2.92773 2.93313 2.94192 2.94457 2.94942 2.95520 2.96949 2.97871 2.99232 3.00257 3.00830 3.03466 3.08118 3.09280 3.10227 3.13122 3.17671 3.19353 3.20684 3.22117 3.23071 3.29584 3.32406 3.35123 3.36274 3.37566 3.39156 3.39559 3.40648 3.45114 3.50195 3.51430 3.52703 3.56651 3.59849 3.62813 3.64092 3.66191 3.67331 3.71791 3.80265 3.80409 3.81315 3.84365 3.84767 3.85930 3.89797 3.92554 3.97195 3.99375 4.00517 4.02272 4.04959 4.05406 4.15592 4.16906 4.18067 4.18132 4.27395 4.34399 4.40660 4.73462 4.85246 4.85551 4.87712 4.95539 5.14929 5.18895 5.37025 5.84288 23.61435 23.62249 23.78485 23.88313 23.93382 23.95832 23.96804 23.97527 23.97881 23.98985 24.00134 24.06603 24.09079 24.10567 24.10993 24.19038 24.20124 35.59373 35.67456 50.05349 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 O N N C 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 -0.434554 -0.174576 -0.097453 0.385603 0.741843 -0.551594 -0.616076 -0.270171 -0.347399 -0.153175 -0.495675 -0.344267 -0.156706 0.030265 -0.295935 0.791168 0.722013 -0.505019 -1.214893 -0.479974 0.176481 0.151990 0.161978 0.164080 0.165287 0.168056 0.307046 0.152658 0.147581 0.153926 0.155118 0.154757 0.147329 0.164959 0.150965 0.149107 0.170942 0.162362 0.152072 0.309882 -0.00000 -0.3076 -4.3508 -3.9782 5.9034 -106.5985 -105.6756 -119.6140 1.3384 -3.8555 5.7768 4.0309 4.9537 -8.9846 1.3384 -3.8555 5.7768 74.0457 -13.8589 -8.5941 -8.4390 -1.8830 23.9734 -17.8447 -7.7390 -14.6897 13.2955 -8355.0787 -1564.0899 -631.0814 5.0733 -146.7112 -41.7143 28.3561 -11.9590 7.6208 -1591.6710 -1583.1548 -355.0264 67.7266 9.6275 -9.3707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-05-27T00:00:00.000 0 Wavefunction dymron CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-844.9100554 RMSD=7.687e-09 Dipole=0.3733535,-1.8378151,1.3701761 Quadrupole=3.1366152,4.2770781,-7.4136933,-0.8871435,-2.6536837,-3.443696 PG=C01 [X(C17H20N2O1)] 0 0.0562659444 0.1473151578 -1.0231455124 0 1.2297543797 -1.3926167368 0.1892858703 0 -1.0468399469 -1.2051988972 0.4816760217 0 2.572695916 -1.0556393507 -0.3279680055 0 2.9145056325 0.4144914695 -0.0274453238 0 2.6477447283 -1.4034114679 -1.824055853 0 3.5630841383 -1.9499545245 0.4429541242 0 2.5461697786 0.9732336465 1.2033069226 0 3.6440165087 1.2058888706 -0.9193563328 0 0.082815903 -0.7524332032 -0.1812301515 0 2.8881939369 2.2826850139 1.5312095136 0 3.9896917515 2.5194399475 -0.5939797093 0 3.6136929614 3.0649146137 0.6312542783 0 -2.3772496395 -0.7856265087 0.2716856214 0 -3.4046413762 -1.7068119214 0.5251146301 0 -2.720817948 0.5110824487 -0.1254322064 0 -5.0968688639 -0.0487432498 -0.0297906644 0 -4.7372361982 -1.3388024275 0.3815455105 0 -4.0634459628 0.8584592916 -0.2783061827 0 -6.5471656703 0.3377134196 -0.1809588195 0 1.9998705231 -0.7569834402 -2.4160069938 0 3.6703125749 -1.3135785288 -2.1962416449 0 2.3297145009 -2.4392100186 -1.9645724308 0 3.3501442366 -3.0073246088 0.2570078542 0 3.5076117428 -1.7618405812 1.5188087582 0 4.5822837628 -1.7396865091 0.1137157145 0 1.1889215588 -2.0482671782 0.9564469626 0 1.9739488779 0.3814248481 1.9090908979 0 3.9450818468 0.8129267544 -1.8819645905 0 2.5847077404 2.6940073286 2.488284915 0 4.5503424138 3.1159940564 -1.3060157855 0 3.8780020105 4.0866451934 0.8815136899 0 -3.1524901635 -2.7169144611 0.8336139588 0 -1.9484504223 1.242104492 -0.3135525646 0 -5.5118915973 -2.0722061648 0.5846118652 0 -4.3056620071 1.8689319294 -0.5928214659 0 -7.0579410824 0.3427837344 0.7883272411 0 -7.0816313169 -0.3700457857 -0.8227059785 0 -6.6512286563 1.3336774489 -0.6177955747 0 -0.9497794253 -2.0638951864 1.0074798223 Gaussian 16 27-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H20N2O)] 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 0 248.19469999999984 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octa #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 dymron CONF31 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 580 A 560 A 560 880 580 72 72 1467.3453759010 40 40 40 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 -0.0385886071 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.284394 0.000000 2.304479 2.302933 0.000000 2.874507 1.478038 3.711998 0.000000 3.038476 2.480121 4.309856 1.538971 0.000000 3.124416 2.462592 4.359546 1.537809 2.569775 0.000000 4.341171 2.412343 4.669857 1.541100 2.496504 2.505173 0.000000 3.440763 2.891096 4.263337 2.542013 1.400934 3.850154 3.187049 0.000000 3.742099 3.716178 5.457139 2.571377 1.397856 2.935896 3.438283 2.401061 0.000000 1.232507 1.364766 1.385844 2.512562 3.066566 3.114725 3.733086 3.311039 4.130618 0.000000 4.370852 4.249591 5.362028 3.834122 2.433155 4.990283 4.422105 1.392539 2.781372 4.473761 0.000000 4.613350 4.851283 6.355834 3.854845 2.430596 4.324659 4.607897 2.775743 1.396702 5.112650 2.405365 0.000000 4.889245 5.074257 6.322722 4.356919 2.819129 5.189175 5.018658 2.417019 2.421010 5.263019 1.395762 1.392880 0.000000 2.910149 3.658648 1.410719 4.993441 5.434375 5.479449 6.055787 5.310515 6.452934 2.501631 6.223008 7.225703 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9.079975 10.771893 9.833912 10.937872 10.832790 11.669296 8.682381 9.038010 10.684152 9.838737 11.363340 10.985966 5.545724 4.713499 3.787336 2.405993 1.767616 1.769154 0.000000 3.166231 2.422896 1.011558 3.899722 4.705972 4.625582 4.549463 4.635101 5.958787 2.049199 5.822121 6.926038 6.875428 2.052568 2.527159 3.324241 4.726004 3.906710 4.459632 6.205711 4.704117 5.672042 4.441738 4.465715 4.496780 5.613167 2.139367 3.916718 6.370609 6.109257 7.901573 7.820006 2.304040 3.697581 4.581676 5.412027 6.568848 6.619540 6.833121 0.000000 C17H20N2O 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 0 248.19469999999984 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0.7139618 0.1536578 0.1381736 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= 560 RedAO= T EigKep= 1.52D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.71D-07 NBFU= 559 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= 576 576 576 576 576 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -844.910055417585 -844.910055418 1 8.410660583567e+02 -4.899922223971e+03 1.746641052727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323936794 LenY= 11323599814 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 4.6946 264.10 0.0338 0.000 69 76 0.17649 72 73 0.51049 72 74 -0.41396 -844.737532537 2 Singlet-A 4.9209 251.96 0.3217 0.000 72 73 0.44261 72 74 0.48497 72 76 0.18864 3 Singlet-A 5.0424 245.88 0.0559 0.000 71 75 -0.11572 72 74 0.14117 72 75 0.65650 4 Singlet-A 5.0670 244.69 0.1432 0.000 72 73 -0.12344 72 74 -0.16204 72 75 0.10818 72 76 0.62899 72 77 0.17599 5 Singlet-A 5.2265 237.22 0.1035 0.000 72 76 -0.18643 72 77 0.63262 72 78 0.17461 6 Singlet-A 5.3027 233.82 0.0008 0.000 69 73 0.10619 70 73 -0.26452 70 74 -0.17290 70 75 0.18808 70 76 0.18177 71 73 0.15562 71 74 0.21466 71 75 0.43032 72 75 0.18069 7 Singlet-A 5.6275 220.32 0.0003 0.000 72 77 -0.11018 72 78 0.55985 72 79 -0.37790 72 80 0.11379 8 Singlet-A 5.7167 216.88 0.0621 0.000 67 73 -0.11851 70 74 0.10781 70 75 0.12980 71 73 0.60797 71 75 -0.19476 71 76 0.10057 9 Singlet-A 5.7810 214.47 0.0051 0.000 72 77 -0.13971 72 78 0.33351 72 79 0.53961 72 81 0.15991 72 82 0.16299 10 Singlet-A 5.8328 212.56 0.0272 0.000 69 73 -0.18195 69 76 -0.16243 71 73 -0.18475 71 74 0.49601 71 75 -0.15704 71 76 0.24920 72 74 -0.10418 PT12539.200S 2023-05-27T01:18:34.000 -19.08949 -14.34534 -14.33216 -10.30450 -10.22938 -10.21931 -10.18205 -10.17709 -10.17333 -10.17214 -10.17184 -10.17084 -10.17024 -10.16992 -10.16969 -10.16952 -10.16836 -10.16225 -10.15861 -10.15256 -1.05590 -0.94676 -0.92435 -0.85868 -0.85046 -0.79660 -0.76284 -0.74753 -0.74570 -0.73407 -0.69172 -0.68697 -0.63491 -0.62089 -0.60961 -0.60121 -0.58013 -0.56398 -0.55476 -0.53154 -0.51737 -0.47750 -0.46554 -0.46279 -0.45965 -0.44785 -0.44144 -0.43759 -0.43119 -0.42768 -0.41875 -0.41800 -0.41505 -0.40049 -0.38911 -0.38409 -0.37963 -0.37297 -0.36719 -0.36259 -0.35582 -0.35134 -0.34073 -0.33675 -0.33373 -0.30196 -0.28122 -0.26720 -0.25650 -0.25575 -0.24641 -0.21636 -0.01734 -0.01413 -0.01257 -0.01072 0.00098 0.01384 0.01717 0.02183 0.02913 0.03211 0.03876 0.04010 0.04277 0.04669 0.05160 0.05383 0.05758 0.05895 0.06007 0.06602 0.06709 0.07228 0.07854 0.08245 0.08491 0.08725 0.09073 0.09885 0.09956 0.10556 0.10687 0.11341 0.11433 0.12002 0.12650 0.12810 0.13053 0.13621 0.13685 0.13897 0.14243 0.14732 0.14944 0.15420 0.15686 0.15847 0.16052 0.16547 0.16816 0.17317 0.17354 0.17812 0.18084 0.18470 0.18603 0.18973 0.19009 0.19536 0.20034 0.20137 0.20604 0.20790 0.20977 0.21029 0.21528 0.21897 0.22105 0.22265 0.22306 0.22565 0.22926 0.23104 0.23442 0.23543 0.23968 0.24082 0.24353 0.24564 0.25120 0.25546 0.25645 0.26035 0.26429 0.26491 0.26544 0.26718 0.27160 0.27553 0.27625 0.28215 0.28639 0.28857 0.29046 0.29720 0.30148 0.30271 0.31038 0.31358 0.31423 0.31908 0.32431 0.32879 0.33482 0.33970 0.34318 0.34700 0.35121 0.35413 0.36108 0.36829 0.37291 0.37798 0.38725 0.39147 0.39599 0.40713 0.41166 0.41964 0.43123 0.43980 0.44552 0.45776 0.46396 0.47257 0.48152 0.48854 0.51004 0.51022 0.52312 0.52694 0.53681 0.53994 0.54169 0.54676 0.54805 0.55509 0.56255 0.56800 0.57218 0.57368 0.57842 0.58008 0.58495 0.59133 0.59347 0.60120 0.60801 0.62381 0.62746 0.63306 0.63704 0.64201 0.64700 0.65435 0.65916 0.66102 0.66375 0.67042 0.67147 0.67809 0.68929 0.69382 0.69720 0.70051 0.70903 0.71180 0.71431 0.71740 0.72029 0.72420 0.72843 0.73342 0.73492 0.74110 0.74544 0.74950 0.75599 0.76461 0.77102 0.77472 0.78858 0.79480 0.79769 0.80800 0.81624 0.82711 0.83603 0.84214 0.84876 0.85604 0.86295 0.86373 0.86919 0.87106 0.88162 0.89084 0.89549 0.90520 0.91895 0.92504 0.93212 0.93820 0.94272 0.95506 0.95705 0.96667 0.97724 0.99515 1.00301 1.00913 1.01580 1.02699 1.03643 1.04284 1.04455 1.05188 1.06981 1.07722 1.08470 1.09058 1.09418 1.10655 1.11985 1.12807 1.14006 1.15436 1.17302 1.18243 1.20112 1.22437 1.23024 1.24067 1.26764 1.28409 1.29714 1.31336 1.31628 1.32211 1.35238 1.36415 1.36734 1.37252 1.40012 1.42437 1.44378 1.45973 1.46870 1.47347 1.47744 1.49816 1.50414 1.50560 1.51263 1.52090 1.52627 1.52712 1.54131 1.54621 1.55214 1.55775 1.56112 1.56569 1.57742 1.57881 1.58458 1.58841 1.59293 1.60294 1.61749 1.62695 1.63503 1.64179 1.64512 1.66178 1.67031 1.67844 1.69231 1.69556 1.70320 1.71436 1.71961 1.73359 1.73661 1.75197 1.75764 1.76284 1.76947 1.78256 1.78620 1.79387 1.79780 1.80202 1.81281 1.82282 1.82726 1.84086 1.84677 1.85483 1.86142 1.89382 1.90666 1.91476 1.93015 1.93707 1.93892 1.94719 1.94845 1.95387 1.95997 1.96121 1.97126 1.97253 1.97735 1.98957 2.00000 2.01064 2.01893 2.03621 2.05362 2.06521 2.07525 2.08648 2.09995 2.11318 2.12302 2.13071 2.15376 2.15862 2.16554 2.18483 2.19316 2.21202 2.22119 2.24662 2.27100 2.28096 2.28967 2.32238 2.34166 2.35265 2.36382 2.38999 2.39465 2.40862 2.41990 2.42336 2.42603 2.43509 2.45241 2.45728 2.46513 2.47242 2.49133 2.50409 2.51805 2.53369 2.54240 2.54566 2.55481 2.57586 2.58603 2.59717 2.60515 2.61070 2.63382 2.64246 2.65024 2.65905 2.67527 2.68609 2.69266 2.70652 2.70985 2.71343 2.72050 2.72716 2.72861 2.74236 2.74435 2.74844 2.76210 2.76861 2.77649 2.78908 2.80990 2.81154 2.82143 2.82422 2.83205 2.83898 2.85438 2.87585 2.88107 2.88833 2.89107 2.89993 2.91968 2.92773 2.93313 2.94192 2.94457 2.94942 2.95520 2.96949 2.97871 2.99232 3.00257 3.00830 3.03466 3.08118 3.09280 3.10227 3.13122 3.17671 3.19353 3.20684 3.22117 3.23071 3.29584 3.32406 3.35123 3.36274 3.37566 3.39156 3.39559 3.40648 3.45114 3.50195 3.51430 3.52703 3.56651 3.59849 3.62813 3.64092 3.66191 3.67331 3.71791 3.80265 3.80409 3.81315 3.84365 3.84767 3.85930 3.89797 3.92554 3.97195 3.99375 4.00517 4.02272 4.04959 4.05406 4.15592 4.16906 4.18067 4.18132 4.27395 4.34399 4.40660 4.73462 4.85246 4.85551 4.87712 4.95539 5.14929 5.18895 5.37025 5.84288 23.61435 23.62249 23.78485 23.88313 23.93382 23.95832 23.96804 23.97527 23.97881 23.98985 24.00134 24.06603 24.09079 24.10567 24.10993 24.19038 24.20124 35.59373 35.67456 50.05349 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 O N N C 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 -0.434554 -0.174576 -0.097453 0.385603 0.741843 -0.551594 -0.616076 -0.270171 -0.347399 -0.153175 -0.495675 -0.344267 -0.156706 0.030265 -0.295935 0.791168 0.722013 -0.505019 -1.214893 -0.479974 0.176481 0.151990 0.161978 0.164080 0.165287 0.168056 0.307046 0.152658 0.147581 0.153926 0.155118 0.154757 0.147329 0.164959 0.150965 0.149107 0.170942 0.162362 0.152072 0.309882 -0.00000 -0.3076 -4.3508 -3.9782 5.9034 -106.5985 -105.6756 -119.6140 1.3384 -3.8555 5.7768 4.0309 4.9537 -8.9846 1.3384 -3.8555 5.7768 74.0457 -13.8589 -8.5941 -8.4390 -1.8830 23.9734 -17.8447 -7.7390 -14.6897 13.2955 -8355.0787 -1564.0899 -631.0814 5.0733 -146.7112 -41.7143 28.3561 -11.9590 7.6208 -1591.6710 -1583.1548 -355.0264 67.7266 9.6275 -9.3707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-05-27T00:00:00.000 0 Electronic spectrum dymron CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-844.9100554 RMSD=7.708e-09 PG=C01 [X(C17H20N2O1)] 0 0.0562659444 0.1473151578 -1.0231455124 0 1.2297543797 -1.3926167368 0.1892858703 0 -1.0468399469 -1.2051988972 0.4816760217 0 2.572695916 -1.0556393507 -0.3279680055 0 2.9145056325 0.4144914695 -0.0274453238 0 2.6477447283 -1.4034114679 -1.824055853 0 3.5630841383 -1.9499545245 0.4429541242 0 2.5461697786 0.9732336465 1.2033069226 0 3.6440165087 1.2058888706 -0.9193563328 0 0.082815903 -0.7524332032 -0.1812301515 0 2.8881939369 2.2826850139 1.5312095136 0 3.9896917515 2.5194399475 -0.5939797093 0 3.6136929614 3.0649146137 0.6312542783 0 -2.3772496395 -0.7856265087 0.2716856214 0 -3.4046413762 -1.7068119214 0.5251146301 0 -2.720817948 0.5110824487 -0.1254322064 0 -5.0968688639 -0.0487432498 -0.0297906644 0 -4.7372361982 -1.3388024275 0.3815455105 0 -4.0634459628 0.8584592916 -0.2783061827 0 -6.5471656703 0.3377134196 -0.1809588195 0 1.9998705231 -0.7569834402 -2.4160069938 0 3.6703125749 -1.3135785288 -2.1962416449 0 2.3297145009 -2.4392100186 -1.9645724308 0 3.3501442366 -3.0073246088 0.2570078542 0 3.5076117428 -1.7618405812 1.5188087582 0 4.5822837628 -1.7396865091 0.1137157145 0 1.1889215588 -2.0482671782 0.9564469626 0 1.9739488779 0.3814248481 1.9090908979 0 3.9450818468 0.8129267544 -1.8819645905 0 2.5847077404 2.6940073286 2.488284915 0 4.5503424138 3.1159940564 -1.3060157855 0 3.8780020105 4.0866451934 0.8815136899 0 -3.1524901635 -2.7169144611 0.8336139588 0 -1.9484504223 1.242104492 -0.3135525646 0 -5.5118915973 -2.0722061648 0.5846118652 0 -4.3056620071 1.8689319294 -0.5928214659 0 -7.0579410824 0.3427837344 0.7883272411 0 -7.0816313169 -0.3700457857 -0.8227059785 0 -6.6512286563 1.3336774489 -0.6177955747 0 -0.9497794253 -2.0638951864 1.0074798223 Gaussian 16 27-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H20N2O)] 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 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0563,.1473,-1.0231;1.2298,-1.3926,.1893;-1.0468,-1.2052,.4817;2.5727,-1.0556,-.328;2.9145,.4145,-.0274;2.6477,-1.4034,-1.8241;3.5631,-1.95,.443;2.5462,.9732,1.2033;3.644,1.2059,-.9194;.0828,-.7524,-.1812;2.8882,2.2827,1.5312;3.9897,2.5194,-.594;3.6137,3.0649,.6313;-2.3773,-.7856,.2717;-3.4046,-1.7068,.5251;-2.7208,.5111,-.1254;-5.0969,-.0487,-.0298;-4.7372,-1.3388,.3815;-4.0634,.8585,-.2783;-6.5472,.3377,-.181;1.9999,-.757,-2.416;3.6703,-1.3136,-2.1962;2.3297,-2.4392,-1.9646;3.3501,-3.0073,.257;3.5076,-1.7618,1.5188;4.5823,-1.7397,.1137;1.1889,-2.0483,.9564;1.9739,.3814,1.9091;3.9451,.8129,-1.882;2.5847,2.694,2.4883;4.5503,3.116,-1.306;3.878,4.0866,.8815;-3.1525,-2.7169,.8336;-1.9485,1.2421,-.3136;-5.5119,-2.0722,.5846;-4.3057,1.8689,-.5928;-7.0579,.3428,.7883;-7.0816,-.37,-.8227;-6.6512,1.3337,-.6178;-.9498,-2.0639,1.0075; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/dymron/gaussian/octa #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 dymron CONF31 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1080 A 960 A 960 1380 1080 72 72 1467.3453759010 40 40 40 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 -0.0385886071 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.284394 0.000000 2.304479 2.302933 0.000000 2.874507 1.478038 3.711998 0.000000 3.038476 2.480121 4.309856 1.538971 0.000000 3.124416 2.462592 4.359546 1.537809 2.569775 0.000000 4.341171 2.412343 4.669857 1.541100 2.496504 2.505173 0.000000 3.440763 2.891096 4.263337 2.542013 1.400934 3.850154 3.187049 0.000000 3.742099 3.716178 5.457139 2.571377 1.397856 2.935896 3.438283 2.401061 0.000000 1.232507 1.364766 1.385844 2.512562 3.066566 3.114725 3.733086 3.311039 4.130618 0.000000 4.370852 4.249591 5.362028 3.834122 2.433155 4.990283 4.422105 1.392539 2.781372 4.473761 0.000000 4.613350 4.851283 6.355834 3.854845 2.430596 4.324659 4.607897 2.775743 1.396702 5.112650 2.405365 0.000000 4.889245 5.074257 6.322722 4.356919 2.819129 5.189175 5.018658 2.417019 2.421010 5.263019 1.395762 1.392880 0.000000 2.910149 3.658648 1.410719 4.993441 5.434375 5.479449 6.055787 5.310515 6.452934 2.501631 6.223008 7.225703 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2.185688 2.813208 1.089962 3.469939 4.048645 2.965813 2.944375 5.060555 4.244305 5.147536 5.136506 6.225843 5.398113 7.520595 7.318020 6.628969 8.902001 0.000000 4.070835 3.413695 5.425359 2.182141 2.874221 1.091896 2.716952 4.248545 2.824685 4.152745 5.238198 4.166687 5.212403 6.553046 7.590480 6.961623 9.119034 8.793890 8.258768 10.544429 1.774393 0.000000 3.570009 2.635218 4.348337 2.156799 3.498293 1.092596 2.748955 4.661232 4.013304 3.327774 5.901583 5.405762 6.219510 5.467239 6.294266 6.131439 8.038150 7.527082 7.388546 9.470564 1.772703 1.765763 0.000000 4.737107 2.666068 4.757268 2.180756 3.461144 2.719693 1.094509 4.169736 4.384217 3.993998 5.460878 5.628350 6.089467 6.143224 6.884064 7.027235 8.954747 8.258644 8.378077 10.456473 3.745969 2.998286 2.509871 0.000000 4.692355 2.663192 4.704097 2.187092 2.734794 3.470243 1.093585 2.916255 3.843263 3.954524 4.091701 4.798504 4.908826 6.094252 6.983531 6.831035 8.908981 8.333657 8.210756 10.411334 4.331951 3.745532 3.739013 1.779935 0.000000 5.033693 3.371294 5.666401 2.168282 2.727983 2.758710 1.091503 3.562710 3.259447 4.615937 4.588976 4.357999 4.928510 7.026400 7.997581 7.645812 9.826794 9.331982 9.036188 11.325505 3.746206 2.519754 3.143673 1.773586 1.769095 0.000000 3.165798 1.009991 2.436145 2.133041 3.163995 3.205495 2.431047 3.321525 4.487278 2.048649 4.687753 5.577821 5.668324 3.844572 4.626387 4.796540 6.669477 5.996099 6.128706 8.175184 3.701148 4.078788 3.160158 2.465743 2.403043 3.510032 0.000000 3.511456 2.580461 3.698656 2.725451 2.153117 4.192377 3.179660 1.084346 3.386588 3.038332 2.143229 3.860012 3.394517 4.793332 5.933410 5.118294 7.344438 7.094546 6.439131 8.773803 4.472484 4.754413 4.804978 4.013342 2.664213 3.811285 2.725289 0.000000 4.037759 4.065403 5.880384 2.791037 2.158722 2.568772 3.631072 3.391394 1.082439 4.501105 3.863542 2.138477 3.390802 6.867711 8.133975 6.900053 9.269838 9.226921 8.167638 10.639855 2.556104 2.167093 3.632166 4.418538 4.287898 3.302211 4.882564 4.294608 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9.079975 10.771893 9.833912 10.937872 10.832790 11.669296 8.682381 9.038010 10.684152 9.838737 11.363340 10.985966 5.545724 4.713499 3.787336 2.405993 1.767616 1.769154 0.000000 3.166231 2.422896 1.011558 3.899722 4.705972 4.625582 4.549463 4.635101 5.958787 2.049199 5.822121 6.926038 6.875428 2.052568 2.527159 3.324241 4.726004 3.906710 4.459632 6.205711 4.704117 5.672042 4.441738 4.465715 4.496780 5.613167 2.139367 3.916718 6.370609 6.109257 7.901573 7.820006 2.304040 3.697581 4.581676 5.412027 6.568848 6.619540 6.833121 0.000000 C17H20N2O 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 0 248.19469999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;2;3;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.09,.0469,1.0244;-1.0442,-1.4885,-.3721;1.193,-.9863,-.5872;-2.4247,-1.3806,.1447;-2.9479,.0588,-.0074;-2.4712,-1.8942,1.5934;-3.2845,-2.3038,-.7403;-2.6403,.7887,-1.1629;-3.782,.6516,.9449;.0076,-.7531,.0919;-3.1428,2.0725,-1.3591;-4.2887,1.9387,.7515;-3.9719,2.6559,-.3998;2.4567,-.4281,-.3015;3.5958,-1.1803,-.6254;2.6278,.8511,.2385;5.0567,.6076,.1427;4.869,-.6655,-.4112;3.9134,1.3458,.4601;6.4442,1.1546,.3693;-1.9176,-1.2391,2.266;-3.5009,-1.9741,1.9478;-2.0253,-2.8909,1.6317;-2.9406,-3.3399,-.6618;-3.2417,-1.9954,-1.7887;-4.3258,-2.2599,-.4159;-.9117,-2.0473,-1.2029;-1.9896,.3529,-1.9129;-4.0411,.1225,1.853;-2.8838,2.6194,-2.2597;-4.9286,2.3799,1.5085;-4.3616,3.6573,-.5472;3.4779,-2.1749,-1.0448;1.7665,1.4548,.4837;5.733,-1.2696,-.6714;4.0214,2.3389,.8853;6.9607,1.3282,-.5812;7.0574,.4545,.9457;6.4156,2.1028,.9112;1.2119,-1.7887,-1.2028; 0.7139618 0.1536578 0.1381736 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= 960 RedAO= T EigKep= 1.01D-06 NBF= 960 NBsUse= 959 1.00D-06 EigRej= 5.79D-07 NBFU= 959 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= 1058 1058 1058 1058 1058 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -844.915959572332 -844.966662204369 -0.050702632037 -844.966694720103 -0.000032515734 -844.966830647939 -0.000135927836 -844.966837215497 -0.000006567559 -844.966840769456 -0.000003553959 -844.966840821764 -0.000000052308 -844.966840831438 -0.000000009674 -844.966840831839 -0.000000000401 -844.966840831943 -0.000000000104 -844.966840832019 -0.000000000075 -844.966840832 11 8.408226893495e+02 -4.899924449176e+03 1.746829861524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322269314 LenY= 11321101834 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. 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0.56205 0.56747 0.57110 0.57310 0.57738 0.58070 0.58452 0.58839 0.59127 0.59223 0.59594 0.60408 0.60559 0.60852 0.61167 0.61395 0.61666 0.61976 0.62135 0.62409 0.62993 0.63331 0.63766 0.63992 0.64236 0.64548 0.64631 0.65092 0.65381 0.65832 0.66016 0.66186 0.67006 0.67267 0.68199 0.68525 0.69271 0.69582 0.70050 0.70220 0.71040 0.71157 0.71799 0.72076 0.72440 0.73289 0.73415 0.73752 0.74268 0.74578 0.75070 0.75361 0.76036 0.76329 0.76994 0.77697 0.77767 0.78229 0.78827 0.79297 0.79602 0.80206 0.81146 0.81587 0.81869 0.82976 0.83023 0.83337 0.83945 0.84529 0.84974 0.85518 0.86136 0.86346 0.86918 0.88519 0.88961 0.89476 0.90460 0.90619 0.91257 0.91991 0.92378 0.93178 0.94328 0.94842 0.95306 0.95801 0.96045 0.96998 0.97432 0.98671 0.99458 0.99835 1.00653 1.01555 1.01676 1.02535 1.02933 1.03133 1.04216 1.04531 1.05820 1.06589 1.07216 1.07711 1.08152 1.08863 1.09372 1.09582 1.10811 1.11208 1.12887 1.13154 1.13263 1.13691 1.14242 1.14320 1.15072 1.15572 1.16088 1.16891 1.17240 1.17527 1.17797 1.18746 1.18977 1.19442 1.19817 1.20592 1.20924 1.21388 1.21744 1.22036 1.22646 1.23327 1.23555 1.23835 1.24372 1.24837 1.24971 1.25488 1.25961 1.26344 1.26612 1.27361 1.27870 1.28006 1.28683 1.29027 1.29746 1.30308 1.30674 1.30991 1.31289 1.31831 1.32407 1.32665 1.33334 1.33807 1.34496 1.34908 1.35124 1.35722 1.36229 1.36625 1.36865 1.37347 1.37726 1.38132 1.38619 1.39409 1.39522 1.40345 1.41012 1.41430 1.41680 1.42539 1.42970 1.43387 1.43714 1.44265 1.44390 1.44809 1.45891 1.46330 1.46842 1.47232 1.47980 1.48699 1.49263 1.49327 1.50377 1.50441 1.51511 1.52096 1.53130 1.53530 1.53959 1.54412 1.54723 1.55613 1.56273 1.56651 1.57202 1.57707 1.58265 1.58566 1.58983 1.59501 1.60276 1.61330 1.61877 1.62556 1.63588 1.64053 1.65199 1.65595 1.66887 1.67232 1.68662 1.69079 1.70313 1.71621 1.72583 1.73041 1.74183 1.74939 1.75696 1.77399 1.78357 1.79249 1.80007 1.81152 1.81948 1.82080 1.83516 1.86215 1.87017 1.87636 1.88352 1.89846 1.90571 1.91545 1.92766 1.93308 1.93814 1.94760 1.96603 1.97009 1.97751 1.99560 1.99878 2.00524 2.00924 2.02307 2.03261 2.03449 2.03840 2.04721 2.05341 2.05825 2.06245 2.08048 2.08863 2.09050 2.09412 2.10447 2.11501 2.12660 2.14431 2.14541 2.15767 2.16852 2.17148 2.18451 2.20496 2.21978 2.22952 2.24764 2.26417 2.27876 2.29578 2.30136 2.32691 2.33273 2.34845 2.36336 2.37783 2.39464 2.40094 2.41669 2.42523 2.43123 2.44359 2.45550 2.47311 2.48333 2.49617 2.50385 2.50806 2.51631 2.53376 2.54779 2.55785 2.57966 2.59139 2.59664 2.61612 2.63442 2.64867 2.65628 2.68473 2.69213 2.70337 2.70630 2.72646 2.73051 2.74805 2.76671 2.77874 2.78676 2.79627 2.80155 2.80381 2.80674 2.81152 2.82139 2.82301 2.83145 2.84034 2.85132 2.85619 2.86622 2.86874 2.87237 2.87996 2.88620 2.89427 2.90387 2.90538 2.90905 2.91210 2.91422 2.92207 2.92521 2.93221 2.93583 2.93867 2.95184 2.96279 2.96841 2.97481 2.98047 2.99249 3.00023 3.01335 3.02021 3.03152 3.04274 3.05124 3.06094 3.07669 3.08388 3.08890 3.09382 3.10714 3.10983 3.12061 3.12775 3.14121 3.15175 3.16658 3.17511 3.18194 3.20329 3.21091 3.21857 3.22489 3.22878 3.24134 3.24425 3.25560 3.26192 3.26583 3.26943 3.27828 3.28198 3.28872 3.29339 3.29615 3.29931 3.30310 3.31834 3.32356 3.33065 3.33986 3.35122 3.35380 3.36360 3.36876 3.37259 3.38072 3.38773 3.39393 3.40538 3.41529 3.41630 3.42687 3.44066 3.45054 3.46082 3.47511 3.48199 3.48966 3.49496 3.51019 3.51499 3.52115 3.52963 3.53861 3.55864 3.56308 3.57857 3.58414 3.59003 3.59637 3.60338 3.61937 3.63994 3.65085 3.66473 3.66564 3.68203 3.68493 3.70267 3.70739 3.71173 3.72360 3.73103 3.74102 3.74487 3.75736 3.77753 3.78677 3.80301 3.80522 3.81200 3.82352 3.82788 3.84513 3.84994 3.85717 3.86826 3.87640 3.88649 3.90059 3.91802 3.92872 3.94365 3.95251 3.95962 3.98675 3.99507 4.01428 4.02085 4.03475 4.05916 4.08234 4.08595 4.09005 4.11640 4.11871 4.14675 4.15603 4.16104 4.16274 4.17211 4.17655 4.19443 4.21211 4.21828 4.22571 4.23036 4.24446 4.24786 4.26339 4.28435 4.29248 4.30426 4.30875 4.31712 4.32450 4.32860 4.32900 4.34656 4.35241 4.35975 4.36289 4.36604 4.36961 4.37718 4.38187 4.38825 4.39712 4.41109 4.41517 4.43042 4.43580 4.45648 4.46044 4.46405 4.47526 4.48172 4.49405 4.50509 4.51616 4.52523 4.53550 4.53975 4.54713 4.56869 4.56918 4.57351 4.57812 4.58304 4.59232 4.60097 4.61379 4.62664 4.63738 4.64912 4.65932 4.67176 4.67294 4.67757 4.70569 4.71490 4.73339 4.74511 4.75213 4.76736 4.77409 4.77690 4.80980 4.82057 4.83878 4.84640 4.87407 4.87926 4.88633 4.89871 4.91487 4.92798 4.93077 4.96795 5.01343 5.02879 5.05735 5.08660 5.10913 5.16503 5.19082 5.20846 5.23206 5.28113 5.32868 5.35414 5.37540 5.40095 5.43199 5.45584 5.47659 5.54523 5.57286 5.64432 5.69079 5.71196 5.72745 5.77334 5.78044 5.78747 5.81894 5.83858 5.84046 5.86751 5.89822 5.90401 5.91874 5.93351 5.96667 5.97144 5.97588 6.01072 6.08587 6.10343 6.15054 6.24082 6.29245 6.31986 6.41264 6.50233 6.62680 6.65064 6.99779 7.02483 7.09791 7.10325 7.10945 7.13785 7.15980 7.16257 7.18081 7.18632 7.19270 7.22841 7.24757 7.26828 7.27559 7.29624 7.30688 7.31777 7.32309 7.32897 7.34236 7.34678 7.35337 7.35563 7.36706 7.39767 7.40542 7.41807 7.42813 7.44884 7.45343 7.45859 7.48066 7.48096 7.50328 7.52089 7.52690 7.55032 7.60014 7.60933 7.61849 7.63336 7.64290 7.65044 7.65747 7.68378 7.72783 7.74977 7.78976 7.79855 7.81454 7.87559 7.88241 7.90627 7.91100 7.95322 7.95992 7.96120 7.98386 7.99899 8.00795 8.02750 8.04363 8.07269 8.08116 8.08973 8.15144 8.19143 8.22017 8.24535 8.25997 8.28257 8.31288 8.32933 8.34623 8.36236 8.40623 8.45120 8.46986 8.51723 8.53376 8.58819 8.69001 8.71911 8.90385 9.38366 9.39443 10.37627 10.41731 10.59148 10.70904 10.81139 10.91390 11.11249 11.32147 11.36615 11.53662 14.48488 14.52854 14.70282 14.90690 15.13210 24.01450 24.07521 24.34480 24.43366 24.44154 24.50944 24.94743 24.96562 24.97467 25.00673 25.25832 25.36095 25.37474 25.41254 25.43065 25.78453 25.80020 36.13354 36.19218 50.48138 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 O N N C 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 -0.809729 -0.775946 -0.864189 0.247024 1.389159 -0.333590 -0.513027 -0.279688 -0.668451 1.079864 -0.480499 -0.284380 -0.399074 0.388763 -0.596266 0.125200 0.737344 -0.073536 -0.710401 -0.532439 0.174719 0.173644 0.148251 0.162573 0.167444 0.166897 0.263340 0.153296 0.149437 0.149826 0.149450 0.150149 0.145632 0.167853 0.141745 0.141616 0.175698 0.167376 0.138358 0.266559 -0.00000 -0.3474 -4.3311 -3.9359 5.8626 -107.0949 -105.8152 -119.4327 1.4134 -3.6814 5.6754 3.6861 4.9657 -8.6518 1.4134 -3.6814 5.6754 69.8709 -14.4041 -8.4973 -8.3413 -2.6764 23.1511 -17.0781 -7.7375 -14.3815 12.6279 -8380.5700 -1566.4293 -631.2198 5.5405 -141.0631 -39.5303 28.1048 -11.4218 8.0326 -1596.8151 -1581.9293 -355.7060 65.2028 9.3345 -8.7927 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2023-05-27T00:00:00.000 0 Single Point dymron CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-844.9668408 RMSD=4.346e-09 Dipole=0.3875083,-1.826425,1.3542934 Quadrupole=2.9044796,4.2511459,-7.1556254,-0.9852751,-2.5326225,-3.3789179 PG=C01 [X(C17H20N2O1)] 0 0.0562659444 0.1473151578 -1.0231455124 0 1.2297543797 -1.3926167368 0.1892858703 0 -1.0468399469 -1.2051988972 0.4816760217 0 2.572695916 -1.0556393507 -0.3279680055 0 2.9145056325 0.4144914695 -0.0274453238 0 2.6477447283 -1.4034114679 -1.824055853 0 3.5630841383 -1.9499545245 0.4429541242 0 2.5461697786 0.9732336465 1.2033069226 0 3.6440165087 1.2058888706 -0.9193563328 0 0.082815903 -0.7524332032 -0.1812301515 0 2.8881939369 2.2826850139 1.5312095136 0 3.9896917515 2.5194399475 -0.5939797093 0 3.6136929614 3.0649146137 0.6312542783 0 -2.3772496395 -0.7856265087 0.2716856214 0 -3.4046413762 -1.7068119214 0.5251146301 0 -2.720817948 0.5110824487 -0.1254322064 0 -5.0968688639 -0.0487432498 -0.0297906644 0 -4.7372361982 -1.3388024275 0.3815455105 0 -4.0634459628 0.8584592916 -0.2783061827 0 -6.5471656703 0.3377134196 -0.1809588195 0 1.9998705231 -0.7569834402 -2.4160069938 0 3.6703125749 -1.3135785288 -2.1962416449 0 2.3297145009 -2.4392100186 -1.9645724308 0 3.3501442366 -3.0073246088 0.2570078542 0 3.5076117428 -1.7618405812 1.5188087582 0 4.5822837628 -1.7396865091 0.1137157145 0 1.1889215588 -2.0482671782 0.9564469626 0 1.9739488779 0.3814248481 1.9090908979 0 3.9450818468 0.8129267544 -1.8819645905 0 2.5847077404 2.6940073286 2.488284915 0 4.5503424138 3.1159940564 -1.3060157855 0 3.8780020105 4.0866451934 0.8815136899 0 -3.1524901635 -2.7169144611 0.8336139588 0 -1.9484504223 1.242104492 -0.3135525646 0 -5.5118915973 -2.0722061648 0.5846118652 0 -4.3056620071 1.8689319294 -0.5928214659 0 -7.0579410824 0.3427837344 0.7883272411 0 -7.0816313169 -0.3700457857 -0.8227059785 0 -6.6512286563 1.3336774489 -0.6177955747 0 -0.9497794253 -2.0638951864 1.0074798223