Gaussian 16 GINC-BELVIS18 APULGAR Optimization furalaxyl CONF13 octanol EM64L-G16RevC.01 11-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 80 80 598 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H19NO4)] C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 282.1861999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8208,.3068,-.4738;.6618,-3.1996,-.3467;-1.371,-1.6381,-.7965;-2.6499,-.0137,1.3996;-.3165,.2657,-.2548;-1.5709,.9658,-.5328;.878,.9919,.016;1.5899,1.5304,-1.0601;1.3107,1.1388,1.3359;-1.5191,2.4415,-.1575;-.3347,-1.0722,-.4737;-2.7128,.3295,.2477;2.7631,2.2277,-.7927;2.4927,1.8386,1.5628;1.129,1.3284,-2.4723;.5594,.5301,2.4792;3.2123,2.3795,.5098;.8976,-1.865,-.3139;2.2411,-1.6539,-.189;2.8484,-2.9361,-.1403;1.8345,-3.8302,-.2367;-5.0048,-.1773,.1586;-1.8025,.8862,-1.5988;-.7825,2.9841,-.7478;-2.489,2.8946,-.3632;-1.2942,2.592,.8978;3.3311,2.6503,-1.6124;2.8513,1.9598,2.5776;1.103,.2702,-2.7419;.1284,1.7271,-2.6497;1.7995,1.8248,-3.1726;1.0093,.8146,3.4294;-.4856,.8356,2.4966;.5663,-.5607,2.4279;4.1291,2.9213,.7045;2.7631,-.7142,-.1454;3.8989,-3.1564,-.0457;1.8067,-4.9083,-.237;-5.283,.4377,1.0147;-4.8907,-1.2129,.479;-5.7888,-.1206,-.5917; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3993985/Gau-30196.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3993985/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/octa #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 furalaxyl CONF13 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 12 22 18 21 11 12 6 7 11 10 12 23 8 9 13 15 14 16 24 25 26 18 17 27 17 28 29 30 31 32 33 34 35 19 20 36 21 37 38 39 40 41 1.3224 1.427 1.3556 1.336 1.2241 1.2035 1.4632 1.424 1.3557 1.5235 1.5224 1.0938 1.3982 1.3967 1.3908 1.4991 1.3923 1.4973 1.0887 1.0902 1.0895 1.474 1.3862 1.083 1.3853 1.0831 1.0924 1.0916 1.0892 1.0892 1.0888 1.0921 1.0825 1.3657 1.4195 1.0758 1.3553 1.0775 1.0785 1.0902 1.0901 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 18 6 6 7 5 5 5 10 10 12 5 5 8 7 7 13 7 7 14 6 6 6 24 24 25 3 3 5 1 1 4 8 8 17 9 9 17 8 8 8 29 29 30 9 9 9 32 32 33 13 13 14 2 2 11 18 18 20 19 19 21 2 2 20 1 1 1 39 39 40 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 21 7 11 11 10 12 23 12 23 23 8 9 9 13 15 15 14 16 16 24 25 26 25 26 26 5 18 18 4 6 6 17 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 11 19 19 20 36 36 21 37 37 20 38 38 39 40 41 40 41 41 117.3415 108.0582 120.7472 115.4654 123.0428 112.7964 110.2186 109.3797 107.702 108.5291 108.0867 118.5008 119.5495 121.948 118.3359 121.1056 120.5312 118.0207 121.5599 120.3915 111.8524 109.0153 112.3019 107.0082 108.4599 107.9965 120.6764 119.1867 120.135 124.1247 110.849 124.7965 120.5929 119.5042 119.9022 120.8923 119.3389 119.7688 111.7379 112.6858 110.795 106.9736 107.3003 107.0555 110.6514 112.3179 111.5325 108.0126 107.4131 106.6782 120.2089 119.881 119.9101 112.4249 108.9944 138.5226 106.5245 128.024 125.448 105.8629 127.2134 126.9237 110.5585 116.6925 132.7486 111.6129 111.4489 105.9591 109.3809 109.1897 109.1546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 12 12 12 21 21 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 5 5 9 9 5 5 8 8 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 5 5 8 8 27 27 9 9 28 28 2 2 11 11 18 18 36 36 19 19 37 37 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 12 12 22 22 22 18 18 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 6 39 40 41 11 19 20 38 10 12 23 10 12 23 8 9 8 9 3 18 3 18 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 13 15 13 15 14 16 14 16 17 27 17 27 29 30 31 29 30 31 17 28 17 28 32 33 34 32 33 34 2 19 2 19 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 2 38 2 38 -1.0395 -175.7543 61.5395 -61.0867 -179.7081 178.1056 0.3502 -0.4099 179.3893 -14.3701 -134.7864 106.5109 175.2221 54.8058 -63.8969 -79.4727 100.9997 90.1884 -89.3393 -4.5939 175.9002 -174.7571 5.7369 63.4295 -178.4356 -58.7944 -174.7226 -56.5877 63.0536 -57.9354 60.1996 179.8408 -141.9683 43.3597 94.5978 -80.0742 -22.4776 162.8504 -179.3708 -1.2605 0.1449 178.2552 179.1048 1.0214 -0.406 -178.4894 0.138 179.8238 -177.9835 1.7023 -60.9214 59.5631 179.4833 117.1476 -122.3679 -2.4478 0.3924 -179.6123 178.4992 -1.5056 -175.8567 -55.0639 64.6374 6.1048 126.8976 -113.4012 -9.9661 166.8287 169.5472 -13.658 -0.1495 179.7685 -179.8341 0.0839 -0.1237 179.9584 179.8811 -0.0368 -0.1623 179.1804 -177.0288 2.3138 -0.0815 179.9354 -179.4458 0.5711 0.3028 -179.4529 -179.714 0.5303 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 620 A 598 A 944 620 1914.3024350042 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 2.02D-06 NBF= 598 NBsUse= 594 1.00D-06 EigRej= 7.18D-07 NBFU= 594 Berny optimization. local minimum Step number 21 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00131 0.00185 0.00445 0.00496 0.01329 0.01388 0.01566 0.01616 0.01693 0.01894 0.02066 0.02119 0.02139 0.02220 0.02236 0.02257 0.02272 0.02291 0.02370 0.02465 0.02639 0.02692 0.02744 0.04339 0.04524 0.04935 0.05565 0.05761 0.05824 0.05982 0.06516 0.07013 0.07105 0.07146 0.07299 0.07434 0.10294 0.10745 0.14084 0.14942 0.15534 0.15973 0.15998 0.16000 0.16000 0.16001 0.16002 0.16009 0.16015 0.16019 0.16025 0.16044 0.16066 0.16139 0.16415 0.16459 0.18874 0.20401 0.22077 0.22229 0.23506 0.23714 0.24473 0.24670 0.24883 0.24995 0.25101 0.25168 0.25417 0.26467 0.27818 0.29862 0.30459 0.32399 0.32938 0.33671 0.34111 0.34410 0.34438 0.34509 0.34623 0.34795 0.34800 0.34812 0.34878 0.34908 0.35005 0.35153 0.35286 0.35619 0.35630 0.35690 0.35808 0.36147 0.36305 0.36425 0.37021 0.37929 0.40635 0.41641 0.42633 0.44003 0.45656 0.47186 0.47614 0.47821 0.48327 0.48640 0.51781 0.54053 0.55598 0.59401 0.61291 0.73167 0.93498 0.99597 -9.78804538e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.52837 2.73599 2.60293 2.55876 2.34080 2.28895 2.79502 2.72215 2.58281 2.89215 2.88964 2.06400 2.65397 2.65094 2.64040 2.84605 2.64339 2.84272 2.06021 2.06404 2.06213 2.79285 2.63247 2.05000 2.63138 2.05004 2.06812 2.06749 2.06232 2.06279 2.06400 2.06708 2.05006 2.59404 2.69447 2.03197 2.57207 2.03897 2.03832 2.06219 2.06180 2.05619 2.03294 1.87834 2.09941 2.01238 2.15368 1.97135 1.92813 1.89418 1.88748 1.90988 1.87016 2.06608 2.08394 2.13309 2.06230 2.10737 2.11341 2.05754 2.11469 2.11065 1.93808 1.89496 1.94487 1.88713 1.90154 1.89591 2.09890 2.08438 2.09988 2.16273 1.92791 2.18988 2.10500 2.08234 2.09584 2.10941 2.08005 2.09370 1.94134 1.94474 1.93417 1.86800 1.88714 1.88573 1.93264 1.94448 1.93796 1.89576 1.89214 1.85839 2.09903 2.09218 2.09198 1.96809 1.89811 2.41692 1.86608 2.22139 2.19571 1.85312 2.21912 2.21094 1.92913 2.02460 2.32946 1.92540 1.92050 1.83898 1.92065 1.92885 1.92812 -0.01637 -3.08308 1.05771 -1.06472 3.13979 3.13418 0.00234 -0.00221 3.13868 -0.20289 -2.31947 1.91814 3.13314 1.01655 -1.02902 -1.44966 1.70467 1.48116 -1.64770 -0.06933 3.08051 -3.00974 0.14010 1.08945 -3.12124 -1.03387 -3.05429 -0.98180 1.10557 -1.02269 1.04981 3.13718 -2.52401 0.69389 1.59355 -1.47173 -0.46367 2.75423 -3.12331 0.00228 0.00516 3.13076 3.12386 0.00883 -0.00449 -3.11951 -0.00178 3.13634 -3.12731 0.01080 -1.01922 1.06360 -3.11916 2.10590 -2.09447 0.00596 0.00043 -3.13474 3.11552 -0.01965 3.09929 -1.07198 0.99633 -0.01493 2.09699 -2.11789 -0.05179 3.07587 3.08162 -0.07390 -0.00212 3.13812 -3.14021 0.00003 0.00282 -3.13742 3.13793 -0.00231 -0.00159 3.13645 -3.12962 0.00842 0.00026 3.14121 -3.13786 0.00310 0.00121 -3.13951 -3.13975 0.00272 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 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0.00000 -0.00002 -0.00000 0.00004 0.00001 0.00003 0.00001 -0.00000 -0.00005 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00004 0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00002 0.00004 0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00004 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00008 0.00007 0.00012 -0.00000 -0.00011 -0.00004 -0.00014 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 0.00006 0.00007 0.00005 0.00016 0.00016 0.00013 0.00014 0.00013 0.00014 -0.00003 -0.00009 -0.00008 -0.00014 -0.00000 -0.00003 0.00005 0.00002 0.00005 0.00004 0.00011 0.00009 -0.00006 -0.00004 -0.00002 -0.00012 -0.00009 -0.00008 0.00002 0.00000 0.00005 0.00003 -0.00047 -0.00051 -0.00047 -0.00050 -0.00055 -0.00051 -0.00006 -0.00006 0.00005 0.00005 0.00001 -0.00002 0.00003 -0.00000 -0.00005 -0.00002 -0.00003 0.00000 0.00009 0.00003 0.00009 0.00003 -0.00010 -0.00003 -0.00004 0.00002 0.00008 0.00004 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00007 -0.00000 -0.00007 -0.00003 -0.00005 -0.00003 0.00001 -0.00000 0.00009 0.00008 0.00004 0.00003 -0.00011 -0.00012 -0.00007 -0.00007 0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00012 0.00012 0.00016 0.00015 0.00013 0.00012 -0.00002 -0.00004 -0.00002 -0.00004 0.00001 -0.00004 -0.00000 -0.00005 0.00002 0.00001 0.00004 0.00003 0.00015 0.00015 0.00015 0.00012 0.00013 0.00013 0.00002 0.00001 0.00006 0.00005 -0.00033 -0.00038 -0.00035 -0.00038 -0.00043 -0.00040 -0.00015 -0.00017 -0.00014 -0.00016 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00008 -0.00001 0.00011 0.00001 -0.00012 -0.00005 -0.00003 0.00005 0.00012 0.00004 0.00004 -0.00003 2.52836 2.73596 2.60293 2.55876 2.34080 2.28897 2.79502 2.72216 2.58283 2.89215 2.88962 2.06399 2.65396 2.65094 2.64040 2.84605 2.64338 2.84273 2.06020 2.06404 2.06212 2.79282 2.63246 2.05000 2.63137 2.05004 2.06812 2.06749 2.06231 2.06278 2.06400 2.06707 2.05006 2.59403 2.69446 2.03196 2.57206 2.03897 2.03832 2.06219 2.06180 2.05619 2.03294 1.87834 2.09941 2.01237 2.15367 1.97134 1.92812 1.89418 1.88747 1.90990 1.87018 2.06609 2.08393 2.13309 2.06229 2.10737 2.11341 2.05753 2.11471 2.11064 1.93808 1.89496 1.94483 1.88715 1.90156 1.89592 2.09888 2.08438 2.09990 2.16271 1.92793 2.18986 2.10501 2.08233 2.09584 2.10941 2.08005 2.09371 1.94133 1.94474 1.93416 1.86801 1.88716 1.88574 1.93262 1.94446 1.93797 1.89575 1.89216 1.85842 2.09902 2.09218 2.09198 1.96809 1.89811 2.41693 1.86608 2.22137 2.19573 1.85312 2.21913 2.21093 1.92913 2.02460 2.32946 1.92541 1.92051 1.83899 1.92062 1.92885 1.92812 -0.01639 -3.08311 1.05768 -1.06473 3.13977 3.13415 0.00232 -0.00227 3.13867 -0.20296 -2.31951 1.91809 3.13311 1.01656 -1.02903 -1.44957 1.70476 1.48120 -1.64766 -0.06945 3.08039 -3.00980 0.14003 1.08948 -3.12120 -1.03384 -3.05430 -0.98179 1.10557 -1.02267 1.04984 3.13720 -2.52389 0.69400 1.59371 -1.47158 -0.46354 2.75436 -3.12334 0.00224 0.00515 3.13072 3.12386 0.00879 -0.00449 -3.11956 -0.00176 3.13635 -3.12727 0.01084 -1.01908 1.06375 -3.11901 2.10602 -2.09434 0.00609 0.00044 -3.13473 3.11558 -0.01960 3.09896 -1.07235 0.99598 -0.01531 2.09657 -2.11828 -0.05194 3.07570 3.08148 -0.07406 -0.00213 3.13811 -3.14021 0.00003 0.00281 -3.13743 3.13793 -0.00230 -0.00151 3.13644 -3.12951 0.00844 0.00013 3.14116 -3.13788 0.00315 0.00133 -3.13947 -3.13971 0.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000898 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.473465e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 12 22 18 21 11 12 6 7 11 10 12 23 8 9 13 15 14 16 24 25 26 18 17 27 17 28 29 30 31 32 33 34 35 19 20 36 21 37 38 39 40 41 1.338 1.4478 1.3774 1.354 1.2387 1.2113 1.4791 1.4405 1.3668 1.5305 1.5291 1.0922 1.4044 1.4028 1.3972 1.5061 1.3988 1.5043 1.0902 1.0922 1.0912 1.4779 1.393 1.0848 1.3925 1.0848 1.0944 1.0941 1.0913 1.0916 1.0922 1.0939 1.0848 1.3727 1.4259 1.0753 1.3611 1.079 1.0786 1.0913 1.0911 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 18 6 6 7 5 5 5 10 10 12 5 5 8 7 7 13 7 7 14 6 6 6 24 24 25 3 3 5 1 1 4 8 8 17 9 9 17 8 8 8 29 29 30 9 9 9 32 32 33 13 13 14 2 2 11 18 18 20 19 19 21 2 2 20 1 1 1 39 39 40 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 21 7 11 11 10 12 23 12 23 23 8 9 9 13 15 15 14 16 16 24 25 26 25 26 26 5 18 18 4 6 6 17 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 11 19 19 20 36 36 21 37 37 20 38 38 39 40 41 40 41 41 116.4786 107.621 120.2873 115.3007 123.3966 112.9502 110.4737 108.5286 108.1448 109.4282 107.1523 118.3778 119.401 122.2169 118.1609 120.7431 121.0895 117.8882 121.1628 120.9312 111.0441 108.5732 111.4328 108.1247 108.9503 108.6276 120.258 119.426 120.3144 123.915 110.4609 125.4707 120.6075 119.3093 120.0829 120.8604 119.1782 119.9604 111.2307 111.4253 110.8201 107.0288 108.1253 108.0445 110.7322 111.4106 111.0367 108.6189 108.4116 106.4781 120.2654 119.8729 119.8617 112.763 108.7539 138.4795 106.9182 127.2765 125.8049 106.1759 127.1464 126.6777 110.5308 116.001 133.4682 110.3172 110.0365 105.3656 110.0449 110.5151 110.4734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 12 12 12 21 21 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 5 5 9 9 5 5 8 8 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 5 5 8 8 27 27 9 9 28 28 2 2 11 11 18 18 36 36 19 19 37 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 12 12 22 22 22 18 18 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 6 39 40 41 11 19 20 38 10 12 23 10 12 23 8 9 8 9 3 18 3 18 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 13 15 13 15 14 16 14 16 17 27 17 27 29 30 31 29 30 31 17 28 17 28 32 33 34 32 33 34 2 19 2 19 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 2 38 2 -0.9381 -176.6475 60.6021 -61.0037 179.897 179.5754 0.134 -0.1265 179.8329 -11.6246 -132.896 109.9014 179.5155 58.2441 -58.9586 -83.0592 97.6706 84.864 -94.4062 -3.9725 176.5 -172.4453 8.0272 62.421 -178.834 -59.2365 -174.9979 -56.2529 63.3446 -58.5956 60.1494 179.747 -144.6153 39.7568 91.304 -84.3239 -26.5662 157.8059 -178.9526 0.1307 0.2959 179.3792 178.9838 0.5062 -0.2573 -178.7349 -0.1018 179.6989 -179.1817 0.619 -58.3971 60.9398 -178.7147 120.6591 -120.004 0.3415 0.0246 -179.6072 178.5059 -1.1259 177.576 -61.4197 57.0853 -0.8553 120.1489 -121.346 -2.9676 176.2345 176.5639 -4.2341 -0.1215 179.8012 -179.9207 0.0019 0.1615 -179.7611 179.7904 -0.1323 -0.0911 179.7056 -179.3141 0.4827 0.0146 179.9781 -179.7859 0.1775 0.0693 -179.8805 -179.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0501360049 PCM SMD-Coulomb. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8957,.0099,-.5166;-.9415,3.2295,-.1432;1.2369,1.8619,-.678;2.7086,.0938,1.3938;.3539,-.1763,-.2595;1.6646,-.741,-.6479;-.7767,-1.0433,-.0474;-1.5201,-1.4562,-1.1651;-1.1092,-1.4345,1.2581;1.7237,-2.2638,-.5069;.2516,1.1832,-.3572;2.7806,-.14,.2075;-2.6291,-2.2791,-.952;-2.2259,-2.2593,1.4296;-1.1414,-1.0049,-2.5511;-.3129,-.9553,2.441;-2.9802,-2.6768,.3361;-1.0323,1.857,-.0711;-2.3248,1.5161,.2412;-3.0561,2.7336,.3675;-2.1681,3.7362,.1253;5.0614,.5012,.1876;1.8685,-.4639,-1.6845;1.0028,-2.7463,-1.1673;2.7231,-2.6009,-.7906;1.5285,-2.5771,.52;-3.2195,-2.6051,-1.8017;-2.5058,-2.5691,2.4308;-1.1471,.0868,-2.6278;-.135,-1.3397,-2.8194;-1.8381,-1.401,-3.2919;-.7435,-1.3268,3.3727;.7267,-1.2848,2.3816;-.2903,.1375,2.4824;-3.8455,-3.3132,.4881;-2.725,.5259,.3663;-4.1026,2.8432,.6063;-2.2498,4.8116,.1075;5.3374,-.1859,.9891;4.8605,1.4923,.5972;5.8502,.5513,-.5603; 0.3702877 0.2597917 0.1928530 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= 619 619 619 619 619 MxSgAt= 41 MxSgA2= 41. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 2.17D-06 NBF= 598 NBsUse= 594 1.00D-06 EigRej= 7.86D-07 NBFU= 594 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 -1.47019247e+00 -1.55295559e+00 -4.66585761e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 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 -0.003840889 0.002745651 -0.011168944 -0.014191215 -0.009295398 -0.001364574 -0.018298924 -0.009579825 -0.006115481 0.000655708 -0.004466321 0.014903303 -0.000968971 -0.000647284 0.000092085 -0.003350588 0.004771920 -0.003334971 0.003315168 0.004035335 0.001064867 -0.000219561 -0.000123998 -0.003258265 -0.000949410 -0.000763484 0.002816595 -0.000597696 0.006235240 0.000736659 0.014361530 0.001450696 0.002859686 0.006149726 0.003860472 -0.004788914 0.002753597 0.002140764 -0.003113632 0.001960631 0.001004843 0.004216214 -0.000734950 0.000343714 -0.005085311 -0.001539044 -0.000872810 0.004128283 0.004098631 0.002393252 0.000782127 -0.002798778 0.011895981 -0.000200053 0.007091306 0.005956032 0.000605541 0.006957221 0.000679857 0.000681342 0.008634664 -0.013376611 0.000744552 -0.011669347 -0.004106704 0.003738452 -0.000332819 -0.001984601 0.000788365 0.001659151 -0.000750634 -0.001032258 -0.002179819 -0.000322357 -0.000309221 0.000675555 -0.001361720 0.001531994 0.000450187 0.000309639 -0.001177737 0.000110789 -0.000069442 0.001294602 -0.000666603 -0.002056137 0.001042498 -0.001551315 0.000353524 0.001061730 0.001618254 0.000843429 -0.000667796 0.001211435 0.000712357 0.001470571 -0.002105490 0.000382100 -0.001375498 -0.000350345 -0.001875122 -0.001543036 0.001438141 0.000835916 0.000356119 -0.000989515 0.000086158 0.000090013 0.000904701 -0.000384248 0.000100895 -0.000834032 -0.000174102 -0.000058862 0.001922641 0.001616988 0.001237153 0.002616724 -0.000981454 0.000233896 -0.000416449 0.000538386 -0.001982988 0.018298924 0.004479355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1015.24526331643 -1015.24529518758 -0.000031871150 -1015.24529554730 -0.000000359716 -1015.24529557542 -0.000000028127 -1015.24529560226 -0.000000026837 -1015.24529560361 -0.000000001348 -1015.24529560386 -0.000000000255 -1015.24529560373 0.000000000135 -1015.24529560379 -0.000000000066 -1015.24529560 9 1.010999398110e+03 -6.170652832087e+03 2.243625819949e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774087974 LenY= 3773702954 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) PT169741.700S 2022-07-12T01:35:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 -0.066015 -0.043876 -0.381272 -0.331821 0.352401 -0.194284 0.008207 0.097693 0.150061 -0.585133 0.044606 -0.012061 -0.237999 -0.320881 -0.511465 -0.515392 -0.222326 -0.569869 0.520133 -0.467540 0.121481 -0.193304 0.230304 0.183854 0.183374 0.199391 0.145809 0.146973 0.180513 0.175903 0.164334 0.158265 0.179998 0.177436 0.156251 0.203115 0.167946 0.176224 0.175360 0.182296 0.171310 -0.00000 -19.20086 -19.17555 -19.11949 -19.10216 -14.35773 -10.30985 -10.29284 -10.24035 -10.23425 -10.23019 -10.21825 -10.21321 -10.19092 -10.19010 -10.18817 -10.17888 -10.17857 -10.17394 -10.17353 -10.16938 -10.16390 -10.15842 -1.12757 -1.11709 -1.05393 -1.02905 -0.95641 -0.86325 -0.81639 -0.79960 -0.78979 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0.22330 0.22573 0.22862 0.22918 0.23295 0.24162 0.24402 0.24691 0.25027 0.25248 0.25585 0.25787 0.26176 0.26280 0.27207 0.27485 0.27725 0.28223 0.28774 0.29031 0.29284 0.29557 0.29927 0.30290 0.30825 0.31124 0.31603 0.31769 0.32114 0.32453 0.32889 0.32960 0.33354 0.33952 0.34366 0.34546 0.35246 0.35644 0.35755 0.36297 0.36719 0.37037 0.37565 0.37766 0.38649 0.39162 0.39691 0.39969 0.40462 0.40610 0.41307 0.42396 0.42792 0.43323 0.43917 0.45096 0.46072 0.46401 0.47096 0.48017 0.48246 0.48825 0.49882 0.50073 0.50983 0.51823 0.52374 0.52799 0.54086 0.54356 0.55308 0.55512 0.56456 0.56631 0.57407 0.57609 0.58605 0.58650 0.60065 0.60632 0.60692 0.61549 0.61717 0.62322 0.63189 0.63257 0.64189 0.64466 0.65607 0.65947 0.66410 0.67128 0.67645 0.68130 0.68630 0.69220 0.69623 0.70358 0.70770 0.71139 0.71247 0.71922 0.71984 0.72601 0.73025 0.73561 0.74080 0.74224 0.75176 0.75919 0.76545 0.76700 0.77166 0.78017 0.78855 0.79273 0.80297 0.80673 0.81630 0.82024 0.82576 0.83505 0.84176 0.86073 0.86352 0.87779 0.88459 0.88722 0.89279 0.91068 0.91996 0.93094 0.93348 0.94732 0.95580 0.96085 0.97177 0.97758 0.98950 0.99327 1.00554 1.01862 1.02090 1.02631 1.03826 1.04992 1.05156 1.05941 1.07293 1.07999 1.08639 1.09481 1.10007 1.11164 1.11689 1.12777 1.13984 1.14897 1.15525 1.15877 1.17856 1.18562 1.19687 1.20879 1.21301 1.22554 1.24028 1.25122 1.25711 1.26489 1.27940 1.28631 1.30934 1.31742 1.33155 1.33668 1.35126 1.36479 1.37202 1.37988 1.39095 1.39415 1.40085 1.41820 1.42514 1.43847 1.45175 1.46627 1.47162 1.47696 1.49682 1.50086 1.50658 1.51349 1.52310 1.52895 1.53005 1.53891 1.55387 1.55803 1.56290 1.56806 1.57584 1.58001 1.58254 1.58588 1.59475 1.59986 1.60438 1.61328 1.61856 1.64433 1.65409 1.65755 1.66281 1.67678 1.68721 1.69037 1.69712 1.70027 1.71200 1.72093 1.72919 1.73876 1.75143 1.76195 1.76248 1.76710 1.77390 1.77805 1.78205 1.79170 1.79871 1.80593 1.81561 1.83034 1.84408 1.85553 1.86258 1.86601 1.87273 1.87806 1.88299 1.90999 1.91241 1.91318 1.92403 1.93152 1.93850 1.95227 1.96067 1.97210 1.98030 1.98213 1.99606 2.00928 2.01913 2.02399 2.02869 2.04273 2.05933 2.06276 2.08741 2.10690 2.10737 2.11299 2.13046 2.14925 2.16613 2.18007 2.19155 2.20467 2.21405 2.21600 2.23610 2.25561 2.26377 2.27277 2.28286 2.29165 2.31247 2.32849 2.34589 2.36798 2.38070 2.40919 2.42873 2.43477 2.44351 2.45667 2.47878 2.49446 2.49850 2.50219 2.50934 2.51885 2.52592 2.53831 2.55140 2.55501 2.57044 2.57291 2.58591 2.59144 2.61312 2.62254 2.62847 2.63677 2.65017 2.66454 2.67415 2.68703 2.69692 2.71364 2.72750 2.73149 2.73750 2.74863 2.75687 2.76290 2.77155 2.77548 2.77614 2.79003 2.79392 2.79563 2.80077 2.80580 2.81792 2.83369 2.85067 2.86165 2.87058 2.87698 2.88410 2.89205 2.90802 2.91423 2.94153 2.95307 2.95712 2.97781 2.98041 2.99339 3.00573 3.02311 3.04013 3.04382 3.05110 3.07028 3.08162 3.09443 3.10758 3.11951 3.13960 3.15117 3.16207 3.18172 3.19309 3.20527 3.21425 3.23345 3.25877 3.29056 3.30574 3.32235 3.33918 3.35417 3.37374 3.39981 3.42640 3.44313 3.47002 3.48042 3.49956 3.56464 3.57911 3.59431 3.62264 3.66844 3.68747 3.69825 3.71929 3.79184 3.79879 3.81134 3.83873 3.84435 3.85103 3.85343 3.88268 3.90305 3.96894 3.99794 4.03011 4.03935 4.07509 4.10108 4.11447 4.12023 4.14327 4.14913 4.21529 4.24432 4.30532 4.35086 4.35964 4.40977 4.85733 4.90459 4.98508 5.03764 5.08523 5.11060 5.14458 5.26231 5.30090 5.38614 5.47700 5.62574 5.78101 5.86549 5.88805 23.69214 23.72904 23.82342 23.85080 23.88733 23.92089 23.92323 23.93693 23.97058 24.00962 24.01909 24.02883 24.09847 24.11001 24.12661 24.19020 24.21293 35.64548 49.90400 49.91015 50.03345 50.06840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 -0.082857 -0.066468 -0.387413 -0.326126 0.366320 -0.245759 -0.012205 0.128939 0.101970 -0.553425 0.040394 0.020441 -0.258812 -0.325814 -0.512516 -0.477217 -0.216610 -0.583472 0.507091 -0.430553 0.114404 -0.186347 0.232119 0.183850 0.184254 0.197356 0.148263 0.149002 0.178406 0.179157 0.166271 0.159285 0.182973 0.171529 0.158292 0.208980 0.171118 0.180230 0.177202 0.183998 0.173749 -0.00000 -1.46486079e+00 -1.66299213e+00 -3.62628100e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7233 -4.2269 -0.9217 5.7078 -105.7146 -125.1265 -129.1344 -8.9217 -2.8572 4.1761 14.2772 -5.1347 -9.1426 -8.9217 -2.8572 4.1761 93.9453 47.4240 -10.6990 -38.8439 11.0576 3.4079 -10.4651 -17.0740 10.8350 1.0356 -3486.3676 -2591.4124 -1097.3585 45.7989 -5.1733 -169.5436 26.1339 -12.7373 -11.8420 -1006.1386 -931.7070 -653.7050 20.8600 -6.1883 31.3701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1015.2452956 7.173E-9 8.206E-6 9.621701,-2.0318112,-7.5898899,-7.848152,0.4588948,-2.4320723 C01 [X(C17H19N1O4)] 1.5761599 1.5865957 -0.2032067 0.000009651 -0.000001414 0.000004705 -0.000010269 -0.000007194 -0.000000125 -0.000009086 -0.000006162 -0.000000617 -0.000000131 -0.000000202 0.000006957 0.000006512 -0.000003935 -0.000003128 -0.000016299 -0.000006433 0.000002778 0.000008339 0.000000941 -0.000006556 -0.000004571 -0.000005513 0.000006307 -0.000001034 -0.000000836 -0.000004128 0.000004087 0.000007761 -0.000002701 0.000029136 -0.000000518 0.000014337 -0.000004458 0.000016429 -0.000030084 0.000001441 0.000000699 0.000007176 -0.000000235 0.000002031 -0.000001845 0.000001820 -0.000006971 -0.000006977 -0.000008392 -0.000001363 0.000007803 -0.000002326 -0.000000296 -0.000001181 -0.000007760 0.000025969 -0.000010756 -0.000006766 -0.000017666 0.000022004 -0.000010948 0.000003169 -0.000016091 0.000027231 -0.000004369 0.000030039 -0.000007754 0.000000132 -0.000004765 0.000005346 0.000000582 -0.000002418 -0.000002481 -0.000002092 -0.000002787 0.000002220 0.000000770 -0.000005324 -0.000002688 -0.000001519 -0.000008176 0.000002345 -0.000002345 0.000001090 -0.000001718 0.000002771 -0.000000282 0.000002417 -0.000000644 0.000003067 0.000006621 -0.000003016 -0.000003969 0.000003694 -0.000006341 0.000003423 -0.000002698 0.000004173 -0.000002844 0.000001035 0.000004223 -0.000000699 -0.000001941 0.000007023 0.000002118 -0.000000238 -0.000000509 0.000000458 -0.000005434 0.000001384 0.000005276 -0.000001030 -0.000004078 0.000006122 -0.000004025 -0.000001458 0.000008225 0.000000115 0.000001523 -0.000007825 -0.000000245 0.000004557 -0.000003769 0.000000516 0.000000741 -0.000004837 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8639,.3476,-.4124;.7247,-3.231,-.6166;-1.3575,-1.6541,-.8984;-2.6371,-.0638,1.4292;-.3127,.2457,-.2596;-1.5868,.9476,-.5275;.8852,.9956,.0192;1.6283,1.4933,-1.0635;1.2802,1.1923,1.3508;-1.5271,2.4403,-.1951;-.3158,-1.094,-.5303;-2.7222,.3238,.2848;2.8013,2.2009,-.7886;2.46,1.9065,1.5846;1.1806,1.2506,-2.4809;.4811,.6245,2.4919;3.2149,2.405,.5259;.9206,-1.8889,-.3764;2.2429,-1.6839,-.0699;2.8833,-2.9567,-.1229;1.9162,-3.8542,-.4572;-5.0447,-.1449,.2655;-1.8379,.8202,-1.5828;-.7894,2.9503,-.815;-2.5053,2.8814,-.3988;-1.2822,2.6054,.8554;3.3923,2.5894,-1.6111;2.7885,2.0654,2.6062;1.102,.18,-2.6939;.1956,1.688,-2.6694;1.8856,1.687,-3.1905;.9627,.8424,3.447;-.5319,1.0323,2.511;.3772,-.4603,2.3969;4.1294,2.9534,.7257;2.7198,-.7489,.164;3.9244,-3.1705,.063;1.9161,-4.9216,-.6124;-5.2471,.4524,1.1561;-4.9085,-1.1919,.5405;-5.8541,-.0426,-.4544; Gaussian 16 GINC-BELVIS18 APULGAR Optimization furalaxyl CONF13 octanol EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8639,.3476,-.4124;.7247,-3.231,-.6166;-1.3575,-1.6541,-.8984;-2.6371,-.0638,1.4292;-.3127,.2457,-.2596;-1.5868,.9476,-.5275;.8852,.9956,.0192;1.6283,1.4933,-1.0635;1.2802,1.1923,1.3508;-1.5271,2.4403,-.1951;-.3158,-1.094,-.5303;-2.7222,.3238,.2848;2.8013,2.2009,-.7886;2.46,1.9065,1.5846;1.1806,1.2506,-2.4809;.4811,.6245,2.4919;3.2149,2.405,.5259;.9206,-1.8889,-.3764;2.2429,-1.6839,-.0699;2.8833,-2.9567,-.1229;1.9162,-3.8542,-.4572;-5.0447,-.1449,.2655;-1.8379,.8202,-1.5828;-.7894,2.9503,-.815;-2.5053,2.8814,-.3988;-1.2822,2.6054,.8554;3.3923,2.5894,-1.6111;2.7885,2.0654,2.6062;1.102,.18,-2.6939;.1956,1.688,-2.6694;1.8856,1.687,-3.1905;.9627,.8424,3.447;-.5319,1.0323,2.511;.3772,-.4603,2.3969;4.1294,2.9534,.7257;2.7198,-.749,.164;3.9244,-3.1705,.063;1.9161,-4.9216,-.6124;-5.2471,.4524,1.1561;-4.9085,-1.1919,.5405;-5.8541,-.0426,-.4544; Optimization furalaxyl CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/octanol/CONF13/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 12 22 18 21 11 12 6 7 11 10 12 23 8 9 13 15 14 16 24 25 26 18 17 27 17 28 29 30 31 32 33 34 35 19 20 36 21 37 38 39 40 41 1.338 1.4478 1.3774 1.354 1.2387 1.2113 1.4791 1.4405 1.3668 1.5305 1.5291 1.0922 1.4044 1.4028 1.3972 1.5061 1.3988 1.5043 1.0902 1.0922 1.0912 1.4779 1.393 1.0848 1.3925 1.0848 1.0944 1.0941 1.0913 1.0916 1.0922 1.0939 1.0848 1.3727 1.4259 1.0753 1.3611 1.079 1.0786 1.0913 1.0911 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 18 6 6 7 5 5 5 10 10 12 5 5 8 7 7 13 7 7 14 6 6 6 24 24 25 3 3 5 1 1 4 8 8 17 9 9 17 8 8 8 29 29 30 9 9 9 32 32 33 13 13 14 2 2 11 18 18 20 19 19 21 2 2 20 1 1 1 39 39 40 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 21 7 11 11 10 12 23 12 23 23 8 9 9 13 15 15 14 16 16 24 25 26 25 26 26 5 18 18 4 6 6 17 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 11 19 19 20 36 36 21 37 37 20 38 38 39 40 41 40 41 41 116.4786 107.621 120.2873 115.3007 123.3966 112.9502 110.4737 108.5286 108.1448 109.4282 107.1523 118.3778 119.401 122.2169 118.1609 120.7431 121.0895 117.8882 121.1628 120.9312 111.0441 108.5732 111.4328 108.1247 108.9503 108.6276 120.258 119.426 120.3144 123.915 110.4609 125.4707 120.6075 119.3093 120.0829 120.8604 119.1782 119.9604 111.2307 111.4253 110.8201 107.0288 108.1253 108.0445 110.7322 111.4106 111.0367 108.6189 108.4116 106.4781 120.2654 119.8729 119.8617 112.763 108.7539 138.4795 106.9182 127.2765 125.8049 106.1759 127.1464 126.6777 110.5308 116.001 133.4682 110.3172 110.0365 105.3656 110.0449 110.5151 110.4734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 12 12 12 21 21 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 5 5 9 9 5 5 8 8 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 5 5 8 8 27 27 9 9 28 28 2 2 11 11 18 18 36 36 19 19 37 37 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 12 12 22 22 22 18 18 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 4 6 39 40 41 11 19 20 38 10 12 23 10 12 23 8 9 8 9 3 18 3 18 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 13 15 13 15 14 16 14 16 17 27 17 27 29 30 31 29 30 31 17 28 17 28 32 33 34 32 33 34 2 19 2 19 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 2 38 2 38 -0.9381 -176.6475 60.6021 -61.0037 179.897 179.5754 0.134 -0.1265 179.8329 -11.6246 -132.896 109.9014 179.5155 58.2441 -58.9586 -83.0592 97.6706 84.864 -94.4062 -3.9725 176.5 -172.4453 8.0272 62.421 -178.834 -59.2365 -174.9979 -56.2529 63.3446 -58.5956 60.1494 179.747 -144.6153 39.7568 91.304 -84.3239 -26.5662 157.8059 -178.9526 0.1307 0.2959 179.3792 178.9838 0.5062 -0.2573 -178.7349 -0.1018 179.6989 -179.1817 0.619 -58.3971 60.9398 -178.7147 120.6591 -120.004 0.3415 0.0246 -179.6072 178.5059 -1.1259 177.576 -61.4197 57.0853 -0.8553 120.1489 -121.346 -2.9676 176.2345 176.5639 -4.2341 -0.1215 179.8012 -179.9207 0.0019 0.1615 -179.7611 179.7904 -0.1323 -0.0911 179.7056 -179.3141 0.4827 0.0146 179.9781 -179.7859 0.1775 0.0693 -179.8805 -179.8944 0.1558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00133 0.00210 0.00335 0.00360 0.00386 0.00867 0.01099 0.01319 0.01528 0.01686 0.01706 0.01770 0.01890 0.01946 0.02084 0.02125 0.02348 0.02403 0.02475 0.02589 0.02658 0.02843 0.04298 0.04480 0.04554 0.04640 0.05119 0.05271 0.05339 0.05543 0.05606 0.05691 0.05712 0.05860 0.06301 0.07505 0.08229 0.08330 0.09138 0.10045 0.10873 0.11061 0.12043 0.12122 0.12262 0.12283 0.12358 0.12544 0.14211 0.14443 0.14695 0.14986 0.15367 0.15460 0.16165 0.17452 0.18290 0.18455 0.18560 0.18662 0.19053 0.19259 0.19377 0.19515 0.20638 0.21379 0.22700 0.23141 0.23722 0.24209 0.25203 0.26194 0.28263 0.29534 0.30609 0.30953 0.31505 0.32900 0.32982 0.33195 0.33235 0.33385 0.33611 0.33764 0.33873 0.34051 0.34128 0.34317 0.34350 0.34515 0.34699 0.34868 0.35216 0.35543 0.35583 0.35746 0.35850 0.36934 0.37178 0.37475 0.38025 0.38841 0.40396 0.42748 0.43488 0.43926 0.44796 0.45413 0.46407 0.47278 0.50874 0.52925 0.53134 0.69840 0.73007 0.82708 Angle between quadratic step and forces= 77.12 degrees. 1 2 0.00038518 0.00000013 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.52837 2.73599 2.60293 2.55876 2.34080 2.28895 2.79502 2.72215 2.58281 2.89215 2.88964 2.06400 2.65397 2.65094 2.64040 2.84605 2.64339 2.84272 2.06021 2.06404 2.06213 2.79285 2.63247 2.05000 2.63138 2.05004 2.06812 2.06749 2.06232 2.06279 2.06400 2.06708 2.05006 2.59404 2.69447 2.03197 2.57207 2.03897 2.03832 2.06219 2.06180 2.05619 2.03294 1.87834 2.09941 2.01238 2.15368 1.97135 1.92813 1.89418 1.88748 1.90988 1.87016 2.06608 2.08394 2.13309 2.06230 2.10737 2.11341 2.05754 2.11469 2.11065 1.93808 1.89496 1.94487 1.88713 1.90154 1.89591 2.09890 2.08438 2.09988 2.16273 1.92791 2.18988 2.10500 2.08234 2.09584 2.10941 2.08005 2.09370 1.94134 1.94474 1.93417 1.86800 1.88714 1.88573 1.93264 1.94448 1.93796 1.89576 1.89214 1.85839 2.09903 2.09218 2.09198 1.96809 1.89811 2.41692 1.86608 2.22139 2.19571 1.85312 2.21912 2.21094 1.92913 2.02460 2.32946 1.92540 1.92050 1.83898 1.92065 1.92885 1.92812 -0.01637 -3.08308 1.05771 -1.06472 3.13979 3.13418 0.00234 -0.00221 3.13868 -0.20289 -2.31947 1.91814 3.13314 1.01655 -1.02902 -1.44966 1.70467 1.48116 -1.64770 -0.06933 3.08051 -3.00974 0.14010 1.08945 -3.12124 -1.03387 -3.05429 -0.98180 1.10557 -1.02269 1.04981 3.13718 -2.52401 0.69389 1.59355 -1.47173 -0.46367 2.75423 -3.12331 0.00228 0.00516 3.13076 3.12386 0.00883 -0.00449 -3.11951 -0.00178 3.13634 -3.12731 0.01080 -1.01922 1.06360 -3.11916 2.10590 -2.09447 0.00596 0.00043 -3.13474 3.11552 -0.01965 3.09929 -1.07198 0.99633 -0.01493 2.09699 -2.11789 -0.05179 3.07587 3.08162 -0.07390 -0.00212 3.13812 -3.14021 0.00003 0.00282 -3.13742 3.13793 -0.00231 -0.00159 3.13645 -3.12962 0.00842 0.00026 3.14121 -3.13786 0.00310 0.00121 -3.13951 -3.13975 0.00272 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -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 -0.00001 -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 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00001 -0.00001 -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 -0.00001 -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 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00004 0.00005 0.00003 0.00003 0.00007 -0.00001 -0.00001 0.00002 -0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00006 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00007 0.00002 0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00000 0.00008 -0.00008 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00006 0.00004 0.00001 0.00003 -0.00004 -0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00010 -0.00004 -0.00001 0.00001 0.00001 -0.00008 -0.00006 -0.00008 0.00003 -0.00015 -0.00005 -0.00015 -0.00026 -0.00017 -0.00027 0.00024 0.00018 0.00036 0.00030 -0.00020 -0.00033 -0.00031 -0.00044 0.00008 0.00010 0.00006 0.00004 0.00006 0.00001 0.00012 0.00013 0.00009 0.00041 0.00047 0.00047 0.00053 0.00044 0.00050 -0.00015 -0.00013 -0.00009 -0.00007 0.00011 0.00001 0.00004 -0.00005 0.00006 0.00004 0.00004 0.00001 0.00082 0.00083 0.00080 0.00084 0.00086 0.00083 0.00003 0.00000 0.00013 0.00010 -0.00057 -0.00063 -0.00058 -0.00067 -0.00073 -0.00068 -0.00007 -0.00009 0.00006 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00006 -0.00003 -0.00003 -0.00000 0.00017 0.00006 0.00019 0.00008 -0.00021 -0.00008 -0.00011 0.00003 0.00018 0.00005 0.00005 -0.00008 -0.00004 0.00002 0.00004 0.00005 0.00003 0.00003 0.00007 -0.00001 -0.00001 0.00002 -0.00006 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00006 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00007 0.00002 0.00009 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00003 0.00000 -0.00005 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00004 -0.00000 0.00008 -0.00008 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00004 -0.00003 0.00004 -0.00001 0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00006 0.00004 0.00001 0.00003 -0.00004 -0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00010 -0.00004 -0.00001 0.00001 0.00001 -0.00008 -0.00006 -0.00008 0.00003 -0.00015 -0.00005 -0.00015 -0.00026 -0.00017 -0.00027 0.00024 0.00018 0.00036 0.00030 -0.00020 -0.00033 -0.00031 -0.00044 0.00008 0.00010 0.00006 0.00004 0.00006 0.00001 0.00012 0.00013 0.00009 0.00041 0.00047 0.00047 0.00053 0.00044 0.00050 -0.00015 -0.00013 -0.00009 -0.00007 0.00011 0.00001 0.00004 -0.00005 0.00006 0.00004 0.00004 0.00001 0.00082 0.00083 0.00080 0.00084 0.00086 0.00083 0.00003 0.00000 0.00013 0.00010 -0.00057 -0.00063 -0.00058 -0.00067 -0.00073 -0.00068 -0.00007 -0.00009 0.00006 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00006 -0.00003 -0.00003 -0.00000 0.00017 0.00006 0.00019 0.00008 -0.00021 -0.00008 -0.00011 0.00003 0.00018 0.00005 0.00005 -0.00008 2.52833 2.73600 2.60297 2.55880 2.34083 2.28898 2.79509 2.72215 2.58280 2.89217 2.88958 2.06399 2.65395 2.65095 2.64041 2.84606 2.64339 2.84275 2.06019 2.06405 2.06211 2.79279 2.63245 2.05000 2.63137 2.05004 2.06810 2.06750 2.06231 2.06278 2.06400 2.06706 2.05006 2.59402 2.69446 2.03196 2.57204 2.03897 2.03832 2.06218 2.06179 2.05618 2.03295 1.87833 2.09938 2.01240 2.15370 1.97134 1.92814 1.89415 1.88741 1.90990 1.87025 2.06609 2.08393 2.13309 2.06229 2.10738 2.11340 2.05753 2.11473 2.11062 1.93812 1.89496 1.94482 1.88713 1.90157 1.89590 2.09887 2.08436 2.09992 2.16272 1.92798 2.18980 2.10501 2.08234 2.09583 2.10942 2.08006 2.09369 1.94135 1.94473 1.93415 1.86802 1.88716 1.88572 1.93260 1.94445 1.93800 1.89574 1.89215 1.85843 2.09902 2.09218 2.09199 1.96812 1.89810 2.41691 1.86610 2.22133 2.19575 1.85313 2.21915 2.21091 1.92912 2.02456 2.32950 1.92539 1.92048 1.83898 1.92064 1.92887 1.92814 -0.01647 -3.08312 1.05770 -1.06470 3.13980 3.13411 0.00228 -0.00229 3.13870 -0.20303 -2.31953 1.91799 3.13287 1.01638 -1.02929 -1.44942 1.70485 1.48152 -1.64739 -0.06953 3.08018 -3.01005 0.13966 1.08953 -3.12114 -1.03382 -3.05425 -0.98174 1.10559 -1.02257 1.04994 3.13727 -2.52360 0.69436 1.59403 -1.47120 -0.46323 2.75473 -3.12346 0.00215 0.00507 3.13069 3.12396 0.00884 -0.00445 -3.11957 -0.00171 3.13637 -3.12727 0.01081 -1.01841 1.06443 -3.11836 2.10674 -2.09361 0.00679 0.00046 -3.13473 3.11565 -0.01955 3.09872 -1.07261 0.99575 -0.01560 2.09626 -2.11857 -0.05186 3.07578 3.08168 -0.07386 -0.00211 3.13810 -3.14017 0.00004 0.00276 -3.13745 3.13790 -0.00231 -0.00142 3.13651 -3.12943 0.00851 0.00004 3.14113 -3.13796 0.00312 0.00139 -3.13946 -3.13970 0.00264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001663 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.972420e-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 R42 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 22 22 22 12 22 18 21 11 12 6 7 11 10 12 23 8 9 13 15 14 16 24 25 26 18 17 27 17 28 29 30 31 32 33 34 35 19 20 36 21 37 38 39 40 41 1.338 1.4478 1.3774 1.354 1.2387 1.2113 1.4791 1.4405 1.3668 1.5305 1.5291 1.0922 1.4044 1.4028 1.3972 1.5061 1.3988 1.5043 1.0902 1.0922 1.0912 1.4779 1.393 1.0848 1.3925 1.0848 1.0944 1.0941 1.0913 1.0916 1.0922 1.0939 1.0848 1.3727 1.4259 1.0753 1.3611 1.079 1.0786 1.0913 1.0911 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 18 6 6 7 5 5 5 10 10 12 5 5 8 7 7 13 7 7 14 6 6 6 24 24 25 3 3 5 1 1 4 8 8 17 9 9 17 8 8 8 29 29 30 9 9 9 32 32 33 13 13 14 2 2 11 18 18 20 19 19 21 2 2 20 1 1 1 39 39 40 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 21 7 11 11 10 12 23 12 23 23 8 9 9 13 15 15 14 16 16 24 25 26 25 26 26 5 18 18 4 6 6 17 27 27 17 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 35 11 19 19 20 36 36 21 37 37 20 38 38 39 40 41 40 41 41 116.4786 107.621 120.2873 115.3007 123.3966 112.9502 110.4737 108.5286 108.1448 109.4282 107.1523 118.3778 119.401 122.2169 118.1609 120.7431 121.0895 117.8882 121.1628 120.9312 111.0441 108.5732 111.4328 108.1247 108.9503 108.6276 120.258 119.426 120.3144 123.915 110.4609 125.4707 120.6075 119.3093 120.0829 120.8604 119.1782 119.9604 111.2307 111.4253 110.8201 107.0288 108.1253 108.0445 110.7322 111.4106 111.0367 108.6189 108.4116 106.4781 120.2654 119.8729 119.8617 112.763 108.7539 138.4795 106.9182 127.2765 125.8049 106.1759 127.1464 126.6777 110.5308 116.001 133.4682 110.3172 110.0365 105.3656 110.0449 110.5151 110.4734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 12 12 12 21 21 18 18 7 7 7 11 11 11 6 6 11 11 6 6 7 7 5 5 5 12 12 12 23 23 23 5 5 10 10 23 23 5 5 9 9 5 5 8 8 7 7 15 15 7 7 7 13 13 13 7 7 16 16 7 7 7 14 14 14 3 3 5 5 8 8 27 27 9 9 28 28 2 2 11 11 18 18 36 36 19 19 37 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 12 12 22 22 22 18 18 21 21 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 4 6 39 40 41 11 19 20 38 10 12 23 10 12 23 8 9 8 9 3 18 3 18 24 25 26 24 25 26 24 25 26 1 4 1 4 1 4 13 15 13 15 14 16 14 16 17 27 17 27 29 30 31 29 30 31 17 28 17 28 32 33 34 32 33 34 2 19 2 19 14 35 14 35 13 35 13 35 20 36 20 36 21 37 21 37 2 38 2 -0.9381 -176.6475 60.6021 -61.0037 179.897 179.5754 0.134 -0.1265 179.8329 -11.6246 -132.896 109.9014 179.5155 58.2441 -58.9586 -83.0592 97.6706 84.864 -94.4062 -3.9725 176.5 -172.4453 8.0272 62.421 -178.834 -59.2365 -174.9979 -56.2529 63.3446 -58.5956 60.1494 179.747 -144.6153 39.7568 91.304 -84.3239 -26.5662 157.8059 -178.9526 0.1307 0.2959 179.3792 178.9838 0.5062 -0.2573 -178.7349 -0.1018 179.6989 -179.1817 0.619 -58.3971 60.9398 -178.7147 120.6591 -120.004 0.3415 0.0246 -179.6072 178.5059 -1.1259 177.576 -61.4197 57.0853 -0.8553 120.1489 -121.346 -2.9676 176.2345 176.5639 -4.2341 -0.1215 179.8012 -179.9207 0.0019 0.1615 -179.7611 179.7904 -0.1323 -0.0911 179.7056 -179.3141 0.4827 0.0146 179.9781 -179.7859 0.1775 0.0693 -179.8805 -179.8944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1900.8268399088 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0500522750 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.822654 0.000000 3.244218 2.627105 0.000000 2.250724 5.051516 3.095799 0.000000 3.555933 3.645701 2.260227 2.889705 0.000000 2.357697 4.776132 2.637925 2.440282 1.479060 0.000000 4.812496 4.277150 3.590555 3.939136 1.440501 2.532139 0.000000 5.648093 4.830681 4.341415 5.179962 2.443460 3.304784 1.404419 0.000000 5.503172 4.872893 4.485357 4.114568 2.454996 3.436248 1.402818 2.457837 0.000000 3.144433 6.116551 4.157795 3.184512 2.509035 1.530459 2.819990 3.406985 3.439264 0.000000 3.831643 2.378402 1.238700 3.207704 1.366767 2.404900 2.471943 3.279915 3.363470 3.751146 0.000000 1.337955 5.032925 2.678506 1.211260 2.471442 1.529131 3.679003 4.702402 4.232065 2.477532 2.909559 0.000000 6.928304 5.817873 5.671699 6.294737 3.714822 4.570990 2.403517 1.397241 2.812092 4.375455 4.543034 5.931674 0.000000 6.812545 5.852423 5.780699 5.466949 3.721227 4.664459 2.400065 2.806265 1.398820 4.398804 4.602261 5.572280 2.415540 0.000000 5.526429 4.875303 4.169316 5.620639 2.859079 3.400853 2.530434 1.506062 3.833478 3.737932 3.397252 4.872379 2.528589 4.312229 0.000000 5.233663 4.958488 4.479555 3.365521 2.888624 3.673897 2.532752 3.835594 1.504304 3.814460 3.566735 3.901701 4.316174 2.526427 5.060617 0.000000 7.431209 6.266644 6.277820 6.415359 4.209947 5.127335 2.769607 2.423819 2.427738 4.796626 5.081719 6.295922 1.393042 1.392466 3.809453 3.808986 0.000000 5.281585 1.377412 2.348924 4.387328 2.468079 3.788887 2.911721 3.523131 3.550592 4.976608 1.477914 4.313200 4.520347 4.541009 3.788563 3.838937 4.951312 0.000000 6.444917 2.235479 3.694572 5.355926 3.207847 4.669057 3.005110 3.385200 3.349259 5.589037 2.665795 5.367368 3.989972 3.959219 3.943684 3.872307 4.244828 1.372705 0.000000 7.518458 2.231286 4.503630 6.422825 4.526441 5.948846 4.430934 4.718317 4.685721 6.970279 3.724199 6.507679 5.201035 5.171614 5.114776 5.043035 5.410963 2.248676 1.425855 0.000000 7.146074 1.354035 3.968899 6.217524 4.670761 5.944118 4.980961 5.389445 5.398180 7.179525 3.550421 6.286562 6.128395 6.135981 5.540339 5.551094 6.467622 2.204509 2.228657 1.361080 0.000000 1.447822 6.602094 4.150614 2.675239 4.776948 3.712058 6.043511 6.998427 6.555156 4.389572 4.888408 2.369325 8.256664 7.891040 6.945788 6.006921 8.648086 6.248068 7.455798 8.420799 7.920516 0.000000 2.387012 4.890069 2.611705 3.239183 2.099352 1.092220 3.164284 3.568949 4.297412 2.155755 2.662508 2.125155 4.905071 5.448407 3.178590 4.692505 5.699948 4.050224 5.021171 6.219834 6.100001 3.825001 0.000000 4.048314 6.367110 4.639986 4.187508 2.801871 2.174664 2.705727 2.833664 3.473399 1.090214 4.081855 3.441461 3.668138 4.172054 3.089507 4.237789 4.257883 5.151152 5.587939 6.989996 7.331348 5.371644 2.495267 0.000000 2.875152 6.916843 4.705105 3.468926 3.431344 2.144805 3.902154 4.410854 4.499414 1.092245 4.540459 2.656282 5.364265 5.434975 4.536647 4.729559 5.814026 5.873179 6.595131 7.949692 8.057415 4.005992 2.469072 1.767042 0.000000 3.656555 6.344915 4.606999 3.047913 2.784105 2.180280 2.826344 3.659242 2.967875 1.091231 4.066893 2.757700 4.420539 3.876136 4.362560 3.116310 4.513589 5.154487 5.628504 7.017506 7.326566 4.697647 3.072596 1.775399 1.773473 0.000000 7.688671 6.479415 6.409018 7.255142 4.587716 5.353586 3.388824 2.147811 3.896897 5.121332 5.337192 6.790794 1.084814 3.398197 2.727756 5.400941 2.152292 5.262065 4.685900 5.764838 6.710471 9.065334 5.521462 4.272075 6.028037 5.285357 0.000000 7.504532 6.534346 6.580734 5.946147 4.598019 5.496630 3.385207 3.891080 2.147835 5.158728 5.427322 6.228199 3.397478 1.084833 5.397032 2.722734 2.150491 5.293555 4.638559 5.716499 6.722100 8.468928 6.364167 5.028811 6.141711 4.464039 4.292399 0.000000 5.467457 4.011551 3.554745 5.571321 2.816290 3.537140 2.841315 2.158629 4.173254 4.273744 2.883430 4.849469 3.256064 4.809390 1.094404 5.241640 4.447694 3.111905 3.414816 4.429679 4.684048 6.829659 3.207368 3.844705 5.057458 4.915697 3.496196 5.872803 0.000000 4.834291 5.356329 4.088696 5.281216 2.854072 2.883130 2.860676 2.160789 4.193321 3.107386 3.546349 4.370548 3.254232 4.824027 1.094070 5.277387 4.454196 4.310156 4.724172 5.939794 6.210429 6.279584 2.463533 2.449970 3.724941 3.930603 3.485879 5.890420 1.759547 0.000000 6.524499 5.670966 5.189799 6.697910 3.937074 4.437962 3.432402 2.151190 4.608124 4.602898 4.433614 5.930268 2.621416 4.814492 1.091330 5.949012 4.011752 4.651628 4.607462 5.654173 6.178728 7.957914 4.147398 3.794014 5.338627 5.219950 2.361978 5.878772 1.769701 1.768525 0.000000 6.199647 5.758618 5.522480 4.225069 3.964981 4.723064 3.432016 4.605589 2.148735 4.692211 4.604608 4.883314 4.813074 2.615912 5.945908 1.091579 4.005816 4.698951 4.515442 5.555707 6.181376 6.869079 5.756963 5.067248 5.565456 3.855344 5.877005 2.352949 6.178017 6.221954 6.754331 0.000000 4.485268 5.434753 4.418402 2.608412 2.888403 3.217564 2.866769 4.201954 2.157649 3.208731 3.717152 3.202433 4.833527 3.251814 5.282012 1.092220 4.456817 4.356668 4.662392 5.874786 6.219393 5.176187 4.302351 3.848015 3.972481 2.403872 5.900498 3.478737 5.521468 5.272138 6.227377 1.773638 0.000000 5.150940 4.108396 3.910703 3.190590 2.833961 3.793646 2.833879 4.166119 2.154250 4.331091 3.074132 3.831761 4.806802 3.255744 5.231239 1.093854 4.445526 3.166664 3.326115 4.343058 4.693930 5.834294 4.731257 4.827952 5.224174 3.811583 5.869900 3.498181 5.181828 5.505918 6.172955 1.772655 1.751350 0.000000 8.483981 7.186083 7.346517 7.442014 5.294753 6.186091 3.854444 3.404192 3.407287 5.753847 6.141463 7.352081 2.150087 2.149449 4.677261 4.674658 1.084843 5.912549 5.069086 6.099291 7.255318 9.693977 6.744503 5.154398 6.729690 5.424292 2.477145 2.474386 5.343210 5.348067 4.687688 4.678605 5.348384 5.340830 0.000000 6.699226 3.278754 4.309509 5.546753 3.219440 4.680028 2.535755 2.779543 2.692481 5.323192 3.132965 5.548037 3.100903 3.022782 3.655489 3.509552 3.213013 2.197379 1.075270 2.232301 3.267103 7.788551 5.126997 5.191995 6.387349 5.267403 3.840296 3.726910 3.412828 4.509722 4.228717 4.049442 4.388039 3.249171 4.001186 0.000000 8.559266 3.271680 5.578754 7.387241 5.452310 6.905094 5.157013 5.319044 5.261553 7.827304 4.758455 7.512457 5.553219 5.498668 5.791899 5.670713 5.639438 3.295189 2.248390 1.078975 2.184290 9.467821 7.199919 7.775240 8.841987 7.816475 6.021806 5.930612 5.176142 6.706290 6.191707 6.027109 6.596555 5.037353 6.162960 2.706487 0.000000 7.823816 2.068186 4.634071 6.963979 5.638496 6.835501 6.039398 6.437171 6.452763 8.137998 4.431490 7.059218 7.179454 7.193447 6.490626 6.515689 7.527366 3.200554 3.299069 2.244095 1.078632 8.487587 6.928341 8.326257 8.971156 8.308944 7.719586 7.741990 5.569696 7.132826 7.093739 7.114125 7.155184 5.597078 8.288767 4.319665 2.748855 0.000000 2.093852 7.236864 4.877218 2.674519 5.137554 4.059256 6.260336 7.299352 6.571991 4.428912 5.436281 2.674057 8.462554 7.854781 7.428303 5.884439 8.707132 6.772825 7.884550 8.908497 8.512466 1.091263 4.388498 5.476771 3.979271 4.521693 9.320020 8.323185 7.430101 6.766332 8.443459 6.630329 4.940143 5.831419 9.713767 8.117783 9.921533 9.127881 0.000000 2.090225 6.101588 3.859228 2.687253 4.881344 4.092899 6.214742 7.246542 6.681403 5.016726 4.716901 2.672529 8.527481 8.061348 7.222988 6.012922 8.884065 5.941803 7.194186 8.016647 7.393188 1.091058 4.240876 5.996802 4.821758 5.260069 9.371803 8.609352 6.961930 6.681953 8.268498 6.859760 5.290025 5.649788 9.944838 7.650372 9.064380 7.862187 1.788143 0.000000 2.028544 7.312542 4.797284 3.727921 5.552321 4.381372 6.835240 7.662691 7.462105 4.995531 5.637811 3.238754 8.947718 8.779637 7.434184 7.018637 9.444517 7.022286 8.270620 9.216558 8.654834 1.088088 4.260021 5.893992 4.446098 5.443349 9.683110 9.407786 7.311114 6.670897 8.389403 7.903952 6.186688 6.865420 10.489933 8.625157 10.279673 9.176347 1.790821 1.790201 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8957,.0099,-.5166;-.9415,3.2295,-.1432;1.2369,1.8619,-.678;2.7086,.0938,1.3938;.3539,-.1763,-.2595;1.6646,-.741,-.6479;-.7767,-1.0433,-.0474;-1.5201,-1.4562,-1.1651;-1.1092,-1.4345,1.2581;1.7237,-2.2638,-.5069;.2516,1.1832,-.3572;2.7806,-.14,.2075;-2.6291,-2.2791,-.952;-2.2259,-2.2593,1.4296;-1.1414,-1.0049,-2.5511;-.3129,-.9553,2.441;-2.9802,-2.6768,.3361;-1.0323,1.857,-.0711;-2.3248,1.5161,.2412;-3.0561,2.7336,.3675;-2.1681,3.7362,.1253;5.0614,.5012,.1876;1.8685,-.4639,-1.6845;1.0028,-2.7463,-1.1673;2.7231,-2.6009,-.7906;1.5285,-2.5771,.52;-3.2195,-2.6051,-1.8017;-2.5058,-2.5691,2.4308;-1.1471,.0868,-2.6278;-.135,-1.3397,-2.8194;-1.8381,-1.401,-3.2919;-.7435,-1.3268,3.3727;.7267,-1.2848,2.3816;-.2903,.1375,2.4824;-3.8455,-3.3132,.4881;-2.725,.5259,.3663;-4.1026,2.8432,.6063;-2.2498,4.8116,.1075;5.3374,-.1859,.9891;4.8605,1.4923,.5972;5.8502,.5513,-.5603; 0.3702877 0.2597917 0.1928530 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= 598 RedAO= T EigKep= 2.17D-06 NBF= 598 NBsUse= 594 1.00D-06 EigRej= 7.86D-07 NBFU= 594 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.24529560382 -1015.24529560 1 1.010999396903e+03 -6.170652824141e+03 2.243625813210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774087974 LenY= 3773702954 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12667 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 830000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 2.39D+02 6.49D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 4.79D+01 1.54D+00. 123 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 4.59D-01 5.20D-02. 123 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 1.94D-03 3.88D-03. 123 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 4.75D-06 2.95D-04. 106 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 7.51D-09 6.63D-06. 39 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 1.26D-11 3.30D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 1.88D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 763 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.948 20.216 296.497 -12.413 -2.314 271.995 355.405 30.993 319.215 -18.094 -5.173 311.002 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104163.300S 2022-07-12T03:51:22.000 -19.20086 -19.17555 -19.11949 -19.10216 -14.35773 -10.30985 -10.29284 -10.24035 -10.23425 -10.23019 -10.21825 -10.21321 -10.19092 -10.19010 -10.18817 -10.17888 -10.17857 -10.17394 -10.17353 -10.16938 -10.16390 -10.15842 -1.12757 -1.11709 -1.05393 -1.02905 -0.95641 -0.86325 -0.81639 -0.79960 -0.78979 -0.77041 -0.75842 -0.72771 -0.70087 -0.68335 -0.66192 -0.63525 -0.61708 -0.59908 -0.58440 -0.57038 -0.55910 -0.54896 -0.52711 -0.51115 -0.49293 -0.48836 -0.48193 -0.47513 -0.47144 -0.46976 -0.44475 -0.44144 -0.42927 -0.42483 -0.42348 -0.41846 -0.41056 -0.40929 -0.40689 -0.40330 -0.39948 -0.39006 -0.38689 -0.38269 -0.37406 -0.36709 -0.36187 -0.35209 -0.35046 -0.34898 -0.31620 -0.29747 -0.29333 -0.28507 -0.26766 -0.25518 -0.25053 -0.24482 -0.05112 -0.02607 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2.63677 2.65017 2.66454 2.67415 2.68703 2.69692 2.71364 2.72750 2.73149 2.73750 2.74863 2.75687 2.76290 2.77155 2.77548 2.77614 2.79003 2.79392 2.79563 2.80077 2.80580 2.81792 2.83369 2.85067 2.86165 2.87058 2.87698 2.88410 2.89205 2.90802 2.91423 2.94153 2.95307 2.95712 2.97781 2.98041 2.99339 3.00573 3.02311 3.04013 3.04382 3.05110 3.07028 3.08162 3.09443 3.10758 3.11951 3.13960 3.15117 3.16207 3.18172 3.19309 3.20527 3.21425 3.23345 3.25877 3.29056 3.30574 3.32235 3.33918 3.35417 3.37374 3.39981 3.42640 3.44313 3.47002 3.48042 3.49956 3.56464 3.57911 3.59431 3.62264 3.66844 3.68747 3.69825 3.71929 3.79184 3.79879 3.81134 3.83873 3.84435 3.85103 3.85343 3.88268 3.90305 3.96894 3.99794 4.03011 4.03935 4.07509 4.10108 4.11447 4.12023 4.14327 4.14913 4.21529 4.24432 4.30532 4.35086 4.35964 4.40977 4.85733 4.90459 4.98508 5.03764 5.08523 5.11060 5.14458 5.26231 5.30090 5.38614 5.47700 5.62574 5.78101 5.86549 5.88805 23.69214 23.72904 23.82342 23.85080 23.88733 23.92089 23.92323 23.93693 23.97058 24.00962 24.01909 24.02883 24.09847 24.11001 24.12661 24.19020 24.21293 35.64548 49.90400 49.91015 50.03345 50.06840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 -0.082857 -0.066468 -0.387413 -0.326126 0.366320 -0.245759 -0.012205 0.128939 0.101970 -0.553425 0.040394 0.020441 -0.258812 -0.325814 -0.512516 -0.477217 -0.216610 -0.583472 0.507091 -0.430553 0.114404 -0.186347 0.232119 0.183850 0.184254 0.197357 0.148263 0.149002 0.178406 0.179157 0.166271 0.159285 0.182973 0.171529 0.158292 0.208980 0.171118 0.180230 0.177202 0.183998 0.173749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.082857 -0.066468 -0.387413 -0.326126 0.366320 -0.013640 -0.012205 0.128939 0.101970 0.012035 0.040394 0.020441 -0.110549 -0.176811 0.011318 0.036570 -0.058317 -0.583472 0.716071 -0.259435 0.294634 0.348602 0.00000 -1.46486046e+00 -1.66299138e+00 -3.62626840e-01 3.28947864e+02 2.02161542e+01 2.96496537e+02 -1.24130547e+01 -2.31412941e+00 2.71994884e+02 -9.3226 -4.4039 0.0002 0.0008 0.0009 8.5310 21.1827 46.2019 51.0912 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1369 46.1377 51.0716 62.3822 70.4500 78.3460 117.0250 127.0883 139.4643 148.0278 161.1072 171.0605 181.8349 198.5429 212.9626 229.0595 239.4217 242.9139 274.5457 291.8952 314.2443 340.9579 360.5029 366.8109 396.5238 412.3003 498.2094 514.2079 530.2555 538.3012 561.3654 602.3113 609.3022 620.0344 645.3347 704.9088 755.8876 764.4423 771.7023 772.9193 782.5691 787.1166 848.8454 859.7265 871.8957 902.3137 911.6249 912.6219 932.3772 936.8666 983.7810 987.1102 997.7837 1017.5039 1040.9171 1057.1380 1059.6145 1060.4721 1064.6482 1105.5492 1113.1875 1113.8949 1144.4336 1161.3520 1169.8534 1188.4639 1191.1129 1201.2784 1217.3543 1246.3599 1266.6908 1277.7897 1289.7502 1315.4818 1344.7141 1370.1638 1392.8405 1411.7143 1412.7136 1415.6912 1422.5573 1456.8355 1469.2295 1471.0385 1475.7526 1476.1870 1481.1285 1484.5592 1486.8010 1490.1337 1493.7009 1500.6295 1505.0030 1584.3089 1615.8540 1623.9407 1629.6635 1745.7869 3027.2060 3034.9120 3051.3206 3051.3710 3068.1850 3077.8563 3091.8276 3110.8536 3112.5842 3120.0983 3131.5154 3134.5391 3160.5458 3161.1344 3170.0544 3183.2107 3243.4568 3269.1650 3285.1400 4.3897 5.4602 4.6086 5.0382 4.1622 4.1233 4.8722 3.0119 1.2553 1.9945 3.2766 1.5337 1.4393 2.3027 5.2080 4.2747 2.8568 3.2986 1.2005 2.9058 3.6012 3.6200 3.7639 4.3780 4.7875 6.7921 3.7976 6.5120 4.0224 3.0534 5.4516 2.7466 5.0507 5.9207 3.8509 4.1622 5.9959 6.1288 1.6267 2.8168 2.4426 1.6024 4.6466 1.4020 3.9030 5.9762 1.3049 1.3856 2.7104 3.9958 2.5812 4.4911 1.3351 1.6186 1.5071 1.7189 1.6798 1.6881 1.5842 2.2183 1.9011 2.9696 2.2308 2.5295 1.2863 1.2194 2.4925 3.4221 1.9733 1.6779 3.5635 1.6334 2.7343 6.5071 1.7696 2.5152 1.9009 1.3367 1.4803 1.9086 1.2267 1.6606 1.1863 1.0876 1.2069 1.0433 1.0435 1.1060 1.1487 2.8304 1.0809 1.8712 1.7313 5.7889 8.0044 7.0876 6.3950 10.8278 1.0377 1.0373 1.0304 1.0346 1.0850 1.0998 1.0985 1.1012 1.1032 1.1017 1.1086 1.1034 1.0868 1.1071 1.0915 1.0971 1.0930 1.1055 1.1000 0.0010 0.0068 0.0071 0.0116 0.0122 0.0149 0.0393 0.0287 0.0144 0.0257 0.0501 0.0264 0.0280 0.0535 0.1392 0.1321 0.0965 0.1147 0.0533 0.1459 0.2095 0.2479 0.2882 0.3471 0.4435 0.6803 0.5554 1.0145 0.6664 0.5213 1.0122 0.5871 1.1047 1.3411 0.9449 1.2185 2.0185 2.1102 0.5708 0.9915 0.8814 0.5849 1.9726 0.6105 1.7481 2.8667 0.6390 0.6799 1.3882 2.0664 1.4719 2.5783 0.7831 0.9873 0.9621 1.1318 1.1113 1.1185 1.0580 1.5974 1.3880 2.1709 1.7215 2.0100 1.0372 1.0148 2.0835 2.9096 1.7229 1.5357 3.3687 1.5714 2.6798 6.6345 1.8853 2.7820 2.1728 1.5695 1.7406 2.2537 1.4626 2.0766 1.5088 1.3867 1.5486 1.3395 1.3488 1.4362 1.4961 3.7030 1.4209 2.4827 2.3105 8.5611 12.3135 11.0125 10.0066 19.4435 5.6028 5.6293 5.6523 5.6756 6.0180 6.1386 6.1872 6.2789 6.2973 6.3190 6.4053 6.3873 6.3962 6.5179 6.4624 6.5499 6.7746 6.9609 6.9946 0.5195 8.7818 3.0188 0.9075 2.4551 0.0833 3.2612 1.3103 0.3681 2.1567 0.9350 2.3781 0.6078 1.0645 1.9609 2.4401 3.5265 4.0486 1.8829 6.4956 18.0274 3.6961 18.1722 16.1281 10.0972 32.8851 0.0919 2.2744 0.8175 0.1358 1.9553 14.7583 0.6931 14.8402 27.3408 14.8718 20.7160 9.7815 36.1453 88.6130 36.7709 44.5253 22.4195 1.2286 15.7571 11.8228 0.0136 0.2750 10.6690 26.9383 32.8766 33.0117 0.4509 2.4566 65.9241 12.3627 1.2907 39.8977 0.2426 24.1160 4.0007 66.3698 139.6453 30.4137 1.9522 16.1673 280.0547 80.9153 307.8550 6.5275 12.6627 0.9493 61.9009 11.8187 33.4745 378.4569 79.5328 21.9052 46.8856 129.5685 13.9861 17.8314 11.8118 25.1601 4.8612 18.2944 17.6849 10.6118 44.0254 213.4606 21.5441 46.5879 42.7142 174.8824 450.3837 15.7982 232.8448 460.6144 26.7624 22.1328 31.9001 16.3241 13.3690 19.8396 18.0081 29.3351 30.8917 22.2457 21.7105 15.6099 0.5064 14.5490 22.4229 24.6736 1.7858 1.5835 4.7837 -0.02 0.04 -0.04 0.08 -0.00 0.27 0.01 -0.01 0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 -0.02 -0.02 -0.00 -0.01 -0.02 0.02 -0.07 -0.01 -0.04 0.07 -0.00 0.01 -0.02 0.04 0.01 -0.01 -0.01 -0.01 0.00 -0.03 0.02 -0.06 0.01 -0.05 0.08 0.02 0.06 -0.14 -0.03 -0.06 0.13 -0.01 -0.02 0.02 0.02 0.01 -0.01 0.00 -0.05 -0.02 -0.23 -0.01 -0.01 -0.09 0.06 -0.00 0.21 -0.03 0.07 -0.05 -0.00 -0.05 -0.03 0.01 -0.05 0.05 0.01 -0.02 0.05 0.00 0.02 0.05 0.04 -0.10 0.01 -0.08 0.14 0.03 0.09 -0.15 -0.08 0.05 -0.18 0.00 0.06 -0.16 -0.02 -0.06 0.16 -0.00 -0.05 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Gaussian 16 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction furalaxyl CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1900.8268399088 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0500522750 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.822654 0.000000 3.244218 2.627105 0.000000 2.250724 5.051516 3.095799 0.000000 3.555933 3.645701 2.260227 2.889705 0.000000 2.357697 4.776132 2.637925 2.440282 1.479060 0.000000 4.812496 4.277150 3.590555 3.939136 1.440501 2.532139 0.000000 5.648093 4.830681 4.341415 5.179962 2.443460 3.304784 1.404419 0.000000 5.503172 4.872893 4.485357 4.114568 2.454996 3.436248 1.402818 2.457837 0.000000 3.144433 6.116551 4.157795 3.184512 2.509035 1.530459 2.819990 3.406985 3.439264 0.000000 3.831643 2.378402 1.238700 3.207704 1.366767 2.404900 2.471943 3.279915 3.363470 3.751146 0.000000 1.337955 5.032925 2.678506 1.211260 2.471442 1.529131 3.679003 4.702402 4.232065 2.477532 2.909559 0.000000 6.928304 5.817873 5.671699 6.294737 3.714822 4.570990 2.403517 1.397241 2.812092 4.375455 4.543034 5.931674 0.000000 6.812545 5.852423 5.780699 5.466949 3.721227 4.664459 2.400065 2.806265 1.398820 4.398804 4.602261 5.572280 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3.656555 6.344915 4.606999 3.047913 2.784105 2.180280 2.826344 3.659242 2.967875 1.091231 4.066893 2.757700 4.420539 3.876136 4.362560 3.116310 4.513589 5.154487 5.628504 7.017506 7.326566 4.697647 3.072596 1.775399 1.773473 0.000000 7.688671 6.479415 6.409018 7.255142 4.587716 5.353586 3.388824 2.147811 3.896897 5.121332 5.337192 6.790794 1.084814 3.398197 2.727756 5.400941 2.152292 5.262065 4.685900 5.764838 6.710471 9.065334 5.521462 4.272075 6.028037 5.285357 0.000000 7.504532 6.534346 6.580734 5.946147 4.598019 5.496630 3.385207 3.891080 2.147835 5.158728 5.427322 6.228199 3.397478 1.084833 5.397032 2.722734 2.150491 5.293555 4.638559 5.716499 6.722100 8.468928 6.364167 5.028811 6.141711 4.464039 4.292399 0.000000 5.467457 4.011551 3.554745 5.571321 2.816290 3.537140 2.841315 2.158629 4.173254 4.273744 2.883430 4.849469 3.256064 4.809390 1.094404 5.241640 4.447694 3.111905 3.414816 4.429679 4.684048 6.829659 3.207368 3.844705 5.057458 4.915697 3.496196 5.872803 0.000000 4.834291 5.356329 4.088696 5.281216 2.854072 2.883130 2.860676 2.160789 4.193321 3.107386 3.546349 4.370548 3.254232 4.824027 1.094070 5.277387 4.454196 4.310156 4.724172 5.939794 6.210429 6.279584 2.463533 2.449970 3.724941 3.930603 3.485879 5.890420 1.759547 0.000000 6.524499 5.670966 5.189799 6.697910 3.937074 4.437962 3.432402 2.151190 4.608124 4.602898 4.433614 5.930268 2.621416 4.814492 1.091330 5.949012 4.011752 4.651628 4.607462 5.654173 6.178728 7.957914 4.147398 3.794014 5.338627 5.219950 2.361978 5.878772 1.769701 1.768525 0.000000 6.199647 5.758618 5.522480 4.225069 3.964981 4.723064 3.432016 4.605589 2.148735 4.692211 4.604608 4.883314 4.813074 2.615912 5.945908 1.091579 4.005816 4.698951 4.515442 5.555707 6.181376 6.869079 5.756963 5.067248 5.565456 3.855344 5.877005 2.352949 6.178017 6.221954 6.754331 0.000000 4.485268 5.434753 4.418402 2.608412 2.888403 3.217564 2.866769 4.201954 2.157649 3.208731 3.717152 3.202433 4.833527 3.251814 5.282012 1.092220 4.456817 4.356668 4.662392 5.874786 6.219393 5.176187 4.302351 3.848015 3.972481 2.403872 5.900498 3.478737 5.521468 5.272138 6.227377 1.773638 0.000000 5.150940 4.108396 3.910703 3.190590 2.833961 3.793646 2.833879 4.166119 2.154250 4.331091 3.074132 3.831761 4.806802 3.255744 5.231239 1.093854 4.445526 3.166664 3.326115 4.343058 4.693930 5.834294 4.731257 4.827952 5.224174 3.811583 5.869900 3.498181 5.181828 5.505918 6.172955 1.772655 1.751350 0.000000 8.483981 7.186083 7.346517 7.442014 5.294753 6.186091 3.854444 3.404192 3.407287 5.753847 6.141463 7.352081 2.150087 2.149449 4.677261 4.674658 1.084843 5.912549 5.069086 6.099291 7.255318 9.693977 6.744503 5.154398 6.729690 5.424292 2.477145 2.474386 5.343210 5.348067 4.687688 4.678605 5.348384 5.340830 0.000000 6.699226 3.278754 4.309509 5.546753 3.219440 4.680028 2.535755 2.779543 2.692481 5.323192 3.132965 5.548037 3.100903 3.022782 3.655489 3.509552 3.213013 2.197379 1.075270 2.232301 3.267103 7.788551 5.126997 5.191995 6.387349 5.267403 3.840296 3.726910 3.412828 4.509722 4.228717 4.049442 4.388039 3.249171 4.001186 0.000000 8.559266 3.271680 5.578754 7.387241 5.452310 6.905094 5.157013 5.319044 5.261553 7.827304 4.758455 7.512457 5.553219 5.498668 5.791899 5.670713 5.639438 3.295189 2.248390 1.078975 2.184290 9.467821 7.199919 7.775240 8.841987 7.816475 6.021806 5.930612 5.176142 6.706290 6.191707 6.027109 6.596555 5.037353 6.162960 2.706487 0.000000 7.823816 2.068186 4.634071 6.963979 5.638496 6.835501 6.039398 6.437171 6.452763 8.137998 4.431490 7.059218 7.179454 7.193447 6.490626 6.515689 7.527366 3.200554 3.299069 2.244095 1.078632 8.487587 6.928341 8.326257 8.971156 8.308944 7.719586 7.741990 5.569696 7.132826 7.093739 7.114125 7.155184 5.597078 8.288767 4.319665 2.748855 0.000000 2.093852 7.236864 4.877218 2.674519 5.137554 4.059256 6.260336 7.299352 6.571991 4.428912 5.436281 2.674057 8.462554 7.854781 7.428303 5.884439 8.707132 6.772825 7.884550 8.908497 8.512466 1.091263 4.388498 5.476771 3.979271 4.521693 9.320020 8.323185 7.430101 6.766332 8.443459 6.630329 4.940143 5.831419 9.713767 8.117783 9.921533 9.127881 0.000000 2.090225 6.101588 3.859228 2.687253 4.881344 4.092899 6.214742 7.246542 6.681403 5.016726 4.716901 2.672529 8.527481 8.061348 7.222988 6.012922 8.884065 5.941803 7.194186 8.016647 7.393188 1.091058 4.240876 5.996802 4.821758 5.260069 9.371803 8.609352 6.961930 6.681953 8.268498 6.859760 5.290025 5.649788 9.944838 7.650372 9.064380 7.862187 1.788143 0.000000 2.028544 7.312542 4.797284 3.727921 5.552321 4.381372 6.835240 7.662691 7.462105 4.995531 5.637811 3.238754 8.947718 8.779637 7.434184 7.018637 9.444517 7.022286 8.270620 9.216558 8.654834 1.088088 4.260021 5.893992 4.446098 5.443349 9.683110 9.407786 7.311114 6.670897 8.389403 7.903952 6.186688 6.865420 10.489933 8.625157 10.279673 9.176347 1.790821 1.790201 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8957,.0099,-.5166;-.9415,3.2295,-.1432;1.2369,1.8619,-.678;2.7086,.0938,1.3938;.3539,-.1763,-.2595;1.6646,-.741,-.6479;-.7767,-1.0433,-.0474;-1.5201,-1.4562,-1.1651;-1.1092,-1.4345,1.2581;1.7237,-2.2638,-.5069;.2516,1.1832,-.3572;2.7806,-.14,.2075;-2.6291,-2.2791,-.952;-2.2259,-2.2593,1.4296;-1.1414,-1.0049,-2.5511;-.3129,-.9553,2.441;-2.9802,-2.6768,.3361;-1.0323,1.857,-.0711;-2.3248,1.5161,.2412;-3.0561,2.7336,.3675;-2.1681,3.7362,.1253;5.0614,.5012,.1876;1.8685,-.4639,-1.6845;1.0028,-2.7463,-1.1673;2.7231,-2.6009,-.7906;1.5285,-2.5771,.52;-3.2195,-2.6051,-1.8017;-2.5058,-2.5691,2.4308;-1.1471,.0868,-2.6278;-.135,-1.3397,-2.8194;-1.8381,-1.401,-3.2919;-.7435,-1.3268,3.3727;.7267,-1.2848,2.3816;-.2903,.1375,2.4824;-3.8455,-3.3132,.4881;-2.725,.5259,.3663;-4.1026,2.8432,.6063;-2.2498,4.8116,.1075;5.3374,-.1859,.9891;4.8605,1.4923,.5972;5.8502,.5513,-.5603; 0.3702877 0.2597917 0.1928530 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= 598 RedAO= T EigKep= 2.17D-06 NBF= 598 NBsUse= 594 1.00D-06 EigRej= 7.86D-07 NBFU= 594 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.24529560392 -1015.24529560 1 1.010999399742e+03 -6.170652828215e+03 2.243625814445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774087974 LenY= 3773702954 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. PT867.400S 2022-07-12T03:52:21.000 -19.20086 -19.17555 -19.11949 -19.10216 -14.35773 -10.30985 -10.29284 -10.24035 -10.23425 -10.23019 -10.21825 -10.21321 -10.19092 -10.19010 -10.18817 -10.17888 -10.17857 -10.17394 -10.17353 -10.16938 -10.16390 -10.15842 -1.12757 -1.11709 -1.05393 -1.02905 -0.95641 -0.86325 -0.81639 -0.79960 -0.78979 -0.77041 -0.75842 -0.72771 -0.70087 -0.68335 -0.66192 -0.63525 -0.61708 -0.59908 -0.58440 -0.57038 -0.55910 -0.54896 -0.52711 -0.51115 -0.49293 -0.48836 -0.48193 -0.47513 -0.47144 -0.46976 -0.44475 -0.44144 -0.42927 -0.42483 -0.42348 -0.41846 -0.41056 -0.40929 -0.40689 -0.40330 -0.39948 -0.39006 -0.38689 -0.38269 -0.37406 -0.36709 -0.36187 -0.35209 -0.35046 -0.34898 -0.31620 -0.29747 -0.29333 -0.28507 -0.26766 -0.25518 -0.25053 -0.24482 -0.05112 -0.02607 -0.01541 -0.00455 0.00562 0.01434 0.01872 0.02027 0.02699 0.02905 0.03214 0.03707 0.03928 0.04570 0.04839 0.05295 0.05686 0.05953 0.06677 0.06732 0.07145 0.07492 0.07768 0.07948 0.08373 0.08544 0.09258 0.09840 0.10335 0.10543 0.10761 0.11123 0.11369 0.11612 0.12444 0.12780 0.12947 0.13089 0.13338 0.13608 0.13854 0.14305 0.14961 0.15284 0.15483 0.15561 0.15719 0.16243 0.16885 0.17104 0.17324 0.17751 0.17950 0.18331 0.18709 0.18813 0.19113 0.19431 0.19572 0.19664 0.20024 0.20219 0.20546 0.20624 0.21337 0.21391 0.21602 0.21803 0.21941 0.22330 0.22573 0.22862 0.22918 0.23295 0.24162 0.24402 0.24691 0.25027 0.25248 0.25585 0.25787 0.26176 0.26280 0.27207 0.27485 0.27725 0.28223 0.28774 0.29031 0.29284 0.29557 0.29927 0.30290 0.30825 0.31124 0.31603 0.31769 0.32114 0.32453 0.32889 0.32960 0.33354 0.33952 0.34366 0.34546 0.35246 0.35644 0.35755 0.36297 0.36719 0.37037 0.37565 0.37766 0.38649 0.39162 0.39691 0.39969 0.40462 0.40610 0.41307 0.42396 0.42792 0.43323 0.43917 0.45096 0.46072 0.46401 0.47096 0.48017 0.48246 0.48825 0.49882 0.50073 0.50983 0.51823 0.52374 0.52799 0.54086 0.54356 0.55308 0.55512 0.56456 0.56631 0.57407 0.57609 0.58605 0.58650 0.60065 0.60632 0.60692 0.61549 0.61717 0.62322 0.63189 0.63257 0.64189 0.64466 0.65607 0.65947 0.66410 0.67128 0.67645 0.68130 0.68630 0.69220 0.69623 0.70358 0.70770 0.71139 0.71247 0.71922 0.71984 0.72601 0.73025 0.73561 0.74080 0.74224 0.75176 0.75919 0.76545 0.76700 0.77166 0.78017 0.78855 0.79273 0.80297 0.80673 0.81630 0.82024 0.82576 0.83505 0.84176 0.86073 0.86352 0.87779 0.88459 0.88722 0.89279 0.91068 0.91996 0.93094 0.93348 0.94732 0.95580 0.96085 0.97177 0.97758 0.98950 0.99327 1.00554 1.01862 1.02090 1.02631 1.03826 1.04992 1.05156 1.05941 1.07293 1.07999 1.08639 1.09481 1.10007 1.11164 1.11689 1.12777 1.13984 1.14897 1.15525 1.15877 1.17856 1.18562 1.19687 1.20879 1.21301 1.22554 1.24028 1.25122 1.25711 1.26489 1.27940 1.28631 1.30934 1.31742 1.33155 1.33668 1.35126 1.36479 1.37202 1.37988 1.39095 1.39415 1.40085 1.41820 1.42514 1.43847 1.45175 1.46627 1.47162 1.47696 1.49682 1.50086 1.50658 1.51349 1.52310 1.52895 1.53005 1.53891 1.55387 1.55803 1.56290 1.56806 1.57584 1.58001 1.58254 1.58588 1.59475 1.59986 1.60438 1.61328 1.61856 1.64433 1.65409 1.65755 1.66281 1.67678 1.68721 1.69037 1.69712 1.70027 1.71200 1.72093 1.72919 1.73876 1.75143 1.76195 1.76248 1.76710 1.77390 1.77805 1.78205 1.79170 1.79871 1.80593 1.81561 1.83034 1.84408 1.85553 1.86258 1.86601 1.87273 1.87806 1.88299 1.90999 1.91241 1.91318 1.92403 1.93152 1.93850 1.95227 1.96067 1.97210 1.98030 1.98213 1.99606 2.00928 2.01913 2.02399 2.02869 2.04273 2.05933 2.06276 2.08741 2.10690 2.10737 2.11299 2.13046 2.14925 2.16613 2.18007 2.19155 2.20467 2.21405 2.21600 2.23610 2.25561 2.26377 2.27277 2.28286 2.29165 2.31247 2.32849 2.34589 2.36798 2.38070 2.40919 2.42873 2.43477 2.44351 2.45667 2.47878 2.49446 2.49850 2.50219 2.50934 2.51885 2.52592 2.53831 2.55140 2.55501 2.57044 2.57291 2.58591 2.59144 2.61312 2.62254 2.62847 2.63677 2.65017 2.66454 2.67415 2.68703 2.69692 2.71364 2.72750 2.73149 2.73750 2.74863 2.75687 2.76290 2.77155 2.77548 2.77614 2.79003 2.79392 2.79563 2.80077 2.80580 2.81792 2.83369 2.85067 2.86165 2.87058 2.87698 2.88410 2.89205 2.90802 2.91423 2.94153 2.95307 2.95712 2.97781 2.98041 2.99339 3.00573 3.02311 3.04013 3.04382 3.05110 3.07028 3.08162 3.09443 3.10758 3.11951 3.13960 3.15117 3.16207 3.18172 3.19309 3.20527 3.21425 3.23345 3.25877 3.29056 3.30574 3.32235 3.33918 3.35417 3.37374 3.39981 3.42640 3.44313 3.47002 3.48042 3.49956 3.56464 3.57911 3.59431 3.62264 3.66844 3.68747 3.69825 3.71929 3.79184 3.79879 3.81134 3.83873 3.84435 3.85103 3.85343 3.88268 3.90305 3.96894 3.99794 4.03011 4.03935 4.07509 4.10108 4.11447 4.12023 4.14327 4.14913 4.21529 4.24432 4.30532 4.35086 4.35964 4.40977 4.85733 4.90459 4.98508 5.03764 5.08523 5.11060 5.14458 5.26231 5.30090 5.38614 5.47700 5.62574 5.78101 5.86549 5.88805 23.69214 23.72904 23.82342 23.85080 23.88733 23.92089 23.92323 23.93693 23.97058 24.00962 24.01909 24.02883 24.09847 24.11001 24.12661 24.19020 24.21293 35.64548 49.90400 49.91015 50.03345 50.06840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 -0.082857 -0.066468 -0.387413 -0.326126 0.366321 -0.245759 -0.012205 0.128939 0.101970 -0.553425 0.040394 0.020441 -0.258812 -0.325814 -0.512516 -0.477217 -0.216610 -0.583472 0.507091 -0.430553 0.114403 -0.186347 0.232119 0.183850 0.184254 0.197356 0.148263 0.149002 0.178406 0.179157 0.166271 0.159285 0.182973 0.171529 0.158292 0.208980 0.171118 0.180230 0.177202 0.183998 0.173749 -0.00000 -3.7233 -4.2269 -0.9217 5.7078 -105.7146 -125.1265 -129.1344 -8.9217 -2.8573 4.1761 14.2772 -5.1347 -9.1426 -8.9217 -2.8573 4.1761 93.9453 47.4240 -10.6990 -38.8439 11.0577 3.4079 -10.4651 -17.0740 10.8350 1.0356 -3486.3677 -2591.4125 -1097.3585 45.7988 -5.1734 -169.5436 26.1339 -12.7373 -11.8420 -1006.1386 -931.7071 -653.7050 20.8600 -6.1883 31.3701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-12T00:00:00.000 0 Wavefunction furalaxyl CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2452956 RMSD=5.821e-09 Dipole=1.5761602,1.5865967,-0.2032071 Quadrupole=9.6217034,-2.0318138,-7.5898896,-7.8481579,0.4588978,-2.4320758 PG=C01 [X(C17H19N1O4)] 0 -3.8639247232 0.3475571037 -0.4124161402 0 0.7246939638 -3.2310183469 -0.6165631939 0 -1.3574782497 -1.6540602069 -0.8984225949 0 -2.6371222089 -0.0638492806 1.4291751505 0 -0.3127395957 0.2456781702 -0.2595625675 0 -1.5867656719 0.9475784426 -0.5275421031 0 0.8851673136 0.9955649104 0.0192435206 0 1.6282733246 1.4933047353 -1.0635499558 0 1.2802230353 1.1923102886 1.3508292577 0 -1.5271218821 2.4403022191 -0.1950903296 0 -0.3157584994 -1.0940089491 -0.5302653594 0 -2.7222244229 0.323791142 0.2847783872 0 2.8012837983 2.2009100154 -0.7885540082 0 2.4600296274 1.906537146 1.5845708027 0 1.1806030853 1.250603275 -2.4809106666 0 0.4811462403 0.6244854635 2.4918731741 0 3.2148716605 2.4049864995 0.5259284451 0 0.9206295821 -1.8889318551 -0.3764055739 0 2.2428672417 -1.6838745229 -0.0698787497 0 2.8833175776 -2.9566966948 -0.1228759384 0 1.9161988636 -3.8541739972 -0.4571745486 0 -5.0446526999 -0.1448814766 0.2655033116 0 -1.8379383676 0.8201577681 -1.5828247331 0 -0.7893994645 2.9502632313 -0.8149874834 0 -2.5053417466 2.8814402927 -0.3987619868 0 -1.282212637 2.605380951 0.855411511 0 3.3923032971 2.5894278724 -1.6110930903 0 2.7885153175 2.0654083016 2.6061967708 0 1.1019613902 0.1800011064 -2.6938588381 0 0.1956191626 1.6879625111 -2.6693575589 0 1.8856200828 1.6870115186 -3.1904886162 0 0.9626602726 0.8424075941 3.4469642996 0 -0.5319071716 1.032285718 2.5110128165 0 0.3772047548 -0.4602713277 2.3969286075 0 4.1293520674 2.9533524041 0.7256917248 0 2.7197739036 -0.7489496249 0.1639603859 0 3.9244361207 -3.1704530778 0.0630491185 0 1.9160653631 -4.9215828456 -0.6123724138 0 -5.2470828756 0.4524467328 1.1560509237 0 -4.9084776117 -1.191901103 0.5404836567 0 -5.8541474133 -0.0426317108 -0.4543562285 Gaussian 16 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8639,.3476,-.4124;.7247,-3.231,-.6166;-1.3575,-1.6541,-.8984;-2.6371,-.0638,1.4292;-.3127,.2457,-.2596;-1.5868,.9476,-.5275;.8852,.9956,.0192;1.6283,1.4933,-1.0635;1.2802,1.1923,1.3508;-1.5271,2.4403,-.1951;-.3158,-1.094,-.5303;-2.7222,.3238,.2848;2.8013,2.2009,-.7886;2.46,1.9065,1.5846;1.1806,1.2506,-2.4809;.4811,.6245,2.4919;3.2149,2.405,.5259;.9206,-1.8889,-.3764;2.2429,-1.6839,-.0699;2.8833,-2.9567,-.1229;1.9162,-3.8542,-.4572;-5.0447,-.1449,.2655;-1.8379,.8202,-1.5828;-.7894,2.9503,-.815;-2.5053,2.8814,-.3988;-1.2822,2.6054,.8554;3.3923,2.5894,-1.6111;2.7885,2.0654,2.6062;1.102,.18,-2.6939;.1956,1.688,-2.6694;1.8856,1.687,-3.1905;.9627,.8424,3.447;-.5319,1.0323,2.511;.3772,-.4603,2.3969;4.1294,2.9534,.7257;2.7198,-.749,.164;3.9244,-3.1705,.063;1.9161,-4.9216,-.6124;-5.2471,.4524,1.1561;-4.9085,-1.1919,.5405;-5.8541,-.0426,-.4544; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum furalaxyl CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 598 A 598 944 620 80 80 1900.8268399088 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0500522750 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.822654 0.000000 3.244218 2.627105 0.000000 2.250724 5.051516 3.095799 0.000000 3.555933 3.645701 2.260227 2.889705 0.000000 2.357697 4.776132 2.637925 2.440282 1.479060 0.000000 4.812496 4.277150 3.590555 3.939136 1.440501 2.532139 0.000000 5.648093 4.830681 4.341415 5.179962 2.443460 3.304784 1.404419 0.000000 5.503172 4.872893 4.485357 4.114568 2.454996 3.436248 1.402818 2.457837 0.000000 3.144433 6.116551 4.157795 3.184512 2.509035 1.530459 2.819990 3.406985 3.439264 0.000000 3.831643 2.378402 1.238700 3.207704 1.366767 2.404900 2.471943 3.279915 3.363470 3.751146 0.000000 1.337955 5.032925 2.678506 1.211260 2.471442 1.529131 3.679003 4.702402 4.232065 2.477532 2.909559 0.000000 6.928304 5.817873 5.671699 6.294737 3.714822 4.570990 2.403517 1.397241 2.812092 4.375455 4.543034 5.931674 0.000000 6.812545 5.852423 5.780699 5.466949 3.721227 4.664459 2.400065 2.806265 1.398820 4.398804 4.602261 5.572280 2.415540 0.000000 5.526429 4.875303 4.169316 5.620639 2.859079 3.400853 2.530434 1.506062 3.833478 3.737932 3.397252 4.872379 2.528589 4.312229 0.000000 5.233663 4.958488 4.479555 3.365521 2.888624 3.673897 2.532752 3.835594 1.504304 3.814460 3.566735 3.901701 4.316174 2.526427 5.060617 0.000000 7.431209 6.266644 6.277820 6.415359 4.209947 5.127335 2.769607 2.423819 2.427738 4.796626 5.081719 6.295922 1.393042 1.392466 3.809453 3.808986 0.000000 5.281585 1.377412 2.348924 4.387328 2.468079 3.788887 2.911721 3.523131 3.550592 4.976608 1.477914 4.313200 4.520347 4.541009 3.788563 3.838937 4.951312 0.000000 6.444917 2.235479 3.694572 5.355926 3.207847 4.669057 3.005110 3.385200 3.349259 5.589037 2.665795 5.367368 3.989972 3.959219 3.943684 3.872307 4.244828 1.372705 0.000000 7.518458 2.231286 4.503630 6.422825 4.526441 5.948846 4.430934 4.718317 4.685721 6.970279 3.724199 6.507679 5.201035 5.171614 5.114776 5.043035 5.410963 2.248676 1.425855 0.000000 7.146074 1.354035 3.968899 6.217524 4.670761 5.944118 4.980961 5.389445 5.398180 7.179525 3.550421 6.286562 6.128395 6.135981 5.540339 5.551094 6.467622 2.204509 2.228657 1.361080 0.000000 1.447822 6.602094 4.150614 2.675239 4.776948 3.712058 6.043511 6.998427 6.555156 4.389572 4.888408 2.369325 8.256664 7.891040 6.945788 6.006921 8.648086 6.248068 7.455798 8.420799 7.920516 0.000000 2.387012 4.890069 2.611705 3.239183 2.099352 1.092220 3.164284 3.568949 4.297412 2.155755 2.662508 2.125155 4.905071 5.448407 3.178590 4.692505 5.699948 4.050224 5.021171 6.219834 6.100001 3.825001 0.000000 4.048314 6.367110 4.639986 4.187508 2.801871 2.174664 2.705727 2.833664 3.473399 1.090214 4.081855 3.441461 3.668138 4.172054 3.089507 4.237789 4.257883 5.151152 5.587939 6.989996 7.331348 5.371644 2.495267 0.000000 2.875152 6.916843 4.705105 3.468926 3.431344 2.144805 3.902154 4.410854 4.499414 1.092245 4.540459 2.656282 5.364265 5.434975 4.536647 4.729559 5.814026 5.873179 6.595131 7.949692 8.057415 4.005992 2.469072 1.767042 0.000000 3.656555 6.344915 4.606999 3.047913 2.784105 2.180280 2.826344 3.659242 2.967875 1.091231 4.066893 2.757700 4.420539 3.876136 4.362560 3.116310 4.513589 5.154487 5.628504 7.017506 7.326566 4.697647 3.072596 1.775399 1.773473 0.000000 7.688671 6.479415 6.409018 7.255142 4.587716 5.353586 3.388824 2.147811 3.896897 5.121332 5.337192 6.790794 1.084814 3.398197 2.727756 5.400941 2.152292 5.262065 4.685900 5.764838 6.710471 9.065334 5.521462 4.272075 6.028037 5.285357 0.000000 7.504532 6.534346 6.580734 5.946147 4.598019 5.496630 3.385207 3.891080 2.147835 5.158728 5.427322 6.228199 3.397478 1.084833 5.397032 2.722734 2.150491 5.293555 4.638559 5.716499 6.722100 8.468928 6.364167 5.028811 6.141711 4.464039 4.292399 0.000000 5.467457 4.011551 3.554745 5.571321 2.816290 3.537140 2.841315 2.158629 4.173254 4.273744 2.883430 4.849469 3.256064 4.809390 1.094404 5.241640 4.447694 3.111905 3.414816 4.429679 4.684048 6.829659 3.207368 3.844705 5.057458 4.915697 3.496196 5.872803 0.000000 4.834291 5.356329 4.088696 5.281216 2.854072 2.883130 2.860676 2.160789 4.193321 3.107386 3.546349 4.370548 3.254232 4.824027 1.094070 5.277387 4.454196 4.310156 4.724172 5.939794 6.210429 6.279584 2.463533 2.449970 3.724941 3.930603 3.485879 5.890420 1.759547 0.000000 6.524499 5.670966 5.189799 6.697910 3.937074 4.437962 3.432402 2.151190 4.608124 4.602898 4.433614 5.930268 2.621416 4.814492 1.091330 5.949012 4.011752 4.651628 4.607462 5.654173 6.178728 7.957914 4.147398 3.794014 5.338627 5.219950 2.361978 5.878772 1.769701 1.768525 0.000000 6.199647 5.758618 5.522480 4.225069 3.964981 4.723064 3.432016 4.605589 2.148735 4.692211 4.604608 4.883314 4.813074 2.615912 5.945908 1.091579 4.005816 4.698951 4.515442 5.555707 6.181376 6.869079 5.756963 5.067248 5.565456 3.855344 5.877005 2.352949 6.178017 6.221954 6.754331 0.000000 4.485268 5.434753 4.418402 2.608412 2.888403 3.217564 2.866769 4.201954 2.157649 3.208731 3.717152 3.202433 4.833527 3.251814 5.282012 1.092220 4.456817 4.356668 4.662392 5.874786 6.219393 5.176187 4.302351 3.848015 3.972481 2.403872 5.900498 3.478737 5.521468 5.272138 6.227377 1.773638 0.000000 5.150940 4.108396 3.910703 3.190590 2.833961 3.793646 2.833879 4.166119 2.154250 4.331091 3.074132 3.831761 4.806802 3.255744 5.231239 1.093854 4.445526 3.166664 3.326115 4.343058 4.693930 5.834294 4.731257 4.827952 5.224174 3.811583 5.869900 3.498181 5.181828 5.505918 6.172955 1.772655 1.751350 0.000000 8.483981 7.186083 7.346517 7.442014 5.294753 6.186091 3.854444 3.404192 3.407287 5.753847 6.141463 7.352081 2.150087 2.149449 4.677261 4.674658 1.084843 5.912549 5.069086 6.099291 7.255318 9.693977 6.744503 5.154398 6.729690 5.424292 2.477145 2.474386 5.343210 5.348067 4.687688 4.678605 5.348384 5.340830 0.000000 6.699226 3.278754 4.309509 5.546753 3.219440 4.680028 2.535755 2.779543 2.692481 5.323192 3.132965 5.548037 3.100903 3.022782 3.655489 3.509552 3.213013 2.197379 1.075270 2.232301 3.267103 7.788551 5.126997 5.191995 6.387349 5.267403 3.840296 3.726910 3.412828 4.509722 4.228717 4.049442 4.388039 3.249171 4.001186 0.000000 8.559266 3.271680 5.578754 7.387241 5.452310 6.905094 5.157013 5.319044 5.261553 7.827304 4.758455 7.512457 5.553219 5.498668 5.791899 5.670713 5.639438 3.295189 2.248390 1.078975 2.184290 9.467821 7.199919 7.775240 8.841987 7.816475 6.021806 5.930612 5.176142 6.706290 6.191707 6.027109 6.596555 5.037353 6.162960 2.706487 0.000000 7.823816 2.068186 4.634071 6.963979 5.638496 6.835501 6.039398 6.437171 6.452763 8.137998 4.431490 7.059218 7.179454 7.193447 6.490626 6.515689 7.527366 3.200554 3.299069 2.244095 1.078632 8.487587 6.928341 8.326257 8.971156 8.308944 7.719586 7.741990 5.569696 7.132826 7.093739 7.114125 7.155184 5.597078 8.288767 4.319665 2.748855 0.000000 2.093852 7.236864 4.877218 2.674519 5.137554 4.059256 6.260336 7.299352 6.571991 4.428912 5.436281 2.674057 8.462554 7.854781 7.428303 5.884439 8.707132 6.772825 7.884550 8.908497 8.512466 1.091263 4.388498 5.476771 3.979271 4.521693 9.320020 8.323185 7.430101 6.766332 8.443459 6.630329 4.940143 5.831419 9.713767 8.117783 9.921533 9.127881 0.000000 2.090225 6.101588 3.859228 2.687253 4.881344 4.092899 6.214742 7.246542 6.681403 5.016726 4.716901 2.672529 8.527481 8.061348 7.222988 6.012922 8.884065 5.941803 7.194186 8.016647 7.393188 1.091058 4.240876 5.996802 4.821758 5.260069 9.371803 8.609352 6.961930 6.681953 8.268498 6.859760 5.290025 5.649788 9.944838 7.650372 9.064380 7.862187 1.788143 0.000000 2.028544 7.312542 4.797284 3.727921 5.552321 4.381372 6.835240 7.662691 7.462105 4.995531 5.637811 3.238754 8.947718 8.779637 7.434184 7.018637 9.444517 7.022286 8.270620 9.216558 8.654834 1.088088 4.260021 5.893992 4.446098 5.443349 9.683110 9.407786 7.311114 6.670897 8.389403 7.903952 6.186688 6.865420 10.489933 8.625157 10.279673 9.176347 1.790821 1.790201 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8957,.0099,-.5166;-.9415,3.2295,-.1432;1.2369,1.8619,-.678;2.7086,.0938,1.3938;.3539,-.1763,-.2595;1.6646,-.741,-.6479;-.7767,-1.0433,-.0474;-1.5201,-1.4562,-1.1651;-1.1092,-1.4345,1.2581;1.7237,-2.2638,-.5069;.2516,1.1832,-.3572;2.7806,-.14,.2075;-2.6291,-2.2791,-.952;-2.2259,-2.2593,1.4296;-1.1414,-1.0049,-2.5511;-.3129,-.9553,2.441;-2.9802,-2.6768,.3361;-1.0323,1.857,-.0711;-2.3248,1.5161,.2412;-3.0561,2.7336,.3675;-2.1681,3.7362,.1253;5.0614,.5012,.1876;1.8685,-.4639,-1.6845;1.0028,-2.7463,-1.1673;2.7231,-2.6009,-.7906;1.5285,-2.5771,.52;-3.2195,-2.6051,-1.8017;-2.5058,-2.5691,2.4308;-1.1471,.0868,-2.6278;-.135,-1.3397,-2.8194;-1.8381,-1.401,-3.2919;-.7435,-1.3268,3.3727;.7267,-1.2848,2.3816;-.2903,.1375,2.4824;-3.8455,-3.3132,.4881;-2.725,.5259,.3663;-4.1026,2.8432,.6063;-2.2498,4.8116,.1075;5.3374,-.1859,.9891;4.8605,1.4923,.5972;5.8502,.5513,-.5603; 0.3702877 0.2597917 0.1928530 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= 598 RedAO= T EigKep= 2.17D-06 NBF= 598 NBsUse= 594 1.00D-06 EigRej= 7.86D-07 NBFU= 594 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.24529560392 -1015.24529560 1 1.010999399742e+03 -6.170652828214e+03 2.243625814445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774087974 LenY= 3773702954 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 4.6564 266.26 0.0153 0.000 76 81 0.26126 78 81 0.62423 80 81 0.16457 -1015.07417427 2 Singlet-A 4.7038 263.58 0.0672 0.000 78 81 -0.17649 79 81 -0.46726 80 81 0.49250 3 Singlet-A 4.8301 256.69 0.4080 0.000 79 81 0.51943 80 81 0.45501 4 Singlet-A 5.1054 242.85 0.0158 0.000 78 83 0.36980 79 82 0.42103 80 82 -0.41783 5 Singlet-A 5.1310 241.64 0.0086 0.000 76 81 0.63142 77 81 0.10945 78 81 -0.26476 6 Singlet-A 5.2427 236.49 0.0038 0.000 77 82 0.18726 78 83 0.15794 79 82 0.39980 80 82 0.52176 7 Singlet-A 5.3367 232.32 0.0435 0.000 76 81 -0.10921 77 81 0.67466 8 Singlet-A 5.5744 222.42 0.0086 0.000 77 83 0.11987 78 82 0.11739 79 83 0.10450 80 83 0.67452 9 Singlet-A 5.6736 218.53 0.0163 0.000 77 82 0.48670 78 82 0.37056 79 83 -0.24576 80 82 -0.14288 10 Singlet-A 5.7111 217.09 0.0042 0.000 77 82 0.44410 78 82 -0.40099 79 83 0.33556 80 82 -0.10165 PT45385S 2022-07-12T04:39:45.000 -19.20086 -19.17555 -19.11949 -19.10216 -14.35773 -10.30985 -10.29284 -10.24035 -10.23425 -10.23019 -10.21825 -10.21321 -10.19092 -10.19010 -10.18817 -10.17888 -10.17857 -10.17394 -10.17353 -10.16938 -10.16390 -10.15842 -1.12757 -1.11709 -1.05393 -1.02905 -0.95641 -0.86325 -0.81639 -0.79960 -0.78979 -0.77041 -0.75842 -0.72771 -0.70087 -0.68335 -0.66192 -0.63525 -0.61708 -0.59908 -0.58440 -0.57038 -0.55910 -0.54896 -0.52711 -0.51115 -0.49293 -0.48836 -0.48193 -0.47513 -0.47144 -0.46976 -0.44475 -0.44144 -0.42927 -0.42483 -0.42348 -0.41846 -0.41056 -0.40929 -0.40689 -0.40330 -0.39948 -0.39006 -0.38689 -0.38269 -0.37406 -0.36709 -0.36187 -0.35209 -0.35046 -0.34898 -0.31620 -0.29747 -0.29333 -0.28507 -0.26766 -0.25518 -0.25053 -0.24482 -0.05112 -0.02607 -0.01541 -0.00455 0.00562 0.01434 0.01872 0.02027 0.02699 0.02905 0.03214 0.03707 0.03928 0.04570 0.04839 0.05295 0.05686 0.05953 0.06677 0.06732 0.07145 0.07492 0.07768 0.07948 0.08373 0.08544 0.09258 0.09840 0.10335 0.10543 0.10761 0.11123 0.11369 0.11612 0.12444 0.12780 0.12947 0.13089 0.13338 0.13608 0.13854 0.14305 0.14961 0.15284 0.15483 0.15561 0.15719 0.16243 0.16885 0.17104 0.17324 0.17751 0.17950 0.18331 0.18709 0.18813 0.19113 0.19431 0.19572 0.19664 0.20024 0.20219 0.20546 0.20624 0.21337 0.21391 0.21602 0.21803 0.21941 0.22330 0.22573 0.22862 0.22918 0.23295 0.24162 0.24402 0.24691 0.25027 0.25248 0.25585 0.25787 0.26176 0.26280 0.27207 0.27485 0.27725 0.28223 0.28774 0.29031 0.29284 0.29557 0.29927 0.30290 0.30825 0.31124 0.31603 0.31769 0.32114 0.32453 0.32889 0.32960 0.33354 0.33952 0.34366 0.34546 0.35246 0.35644 0.35755 0.36297 0.36719 0.37037 0.37565 0.37766 0.38649 0.39162 0.39691 0.39969 0.40462 0.40610 0.41307 0.42396 0.42792 0.43323 0.43917 0.45096 0.46072 0.46401 0.47096 0.48017 0.48246 0.48825 0.49882 0.50073 0.50983 0.51823 0.52374 0.52799 0.54086 0.54356 0.55308 0.55512 0.56456 0.56631 0.57407 0.57609 0.58605 0.58650 0.60065 0.60632 0.60692 0.61549 0.61717 0.62322 0.63189 0.63257 0.64189 0.64466 0.65607 0.65947 0.66410 0.67128 0.67645 0.68130 0.68630 0.69220 0.69623 0.70358 0.70770 0.71139 0.71247 0.71922 0.71984 0.72601 0.73025 0.73561 0.74080 0.74224 0.75176 0.75919 0.76545 0.76700 0.77166 0.78017 0.78855 0.79273 0.80297 0.80673 0.81630 0.82024 0.82576 0.83505 0.84176 0.86073 0.86352 0.87779 0.88459 0.88722 0.89279 0.91068 0.91996 0.93094 0.93348 0.94732 0.95580 0.96085 0.97177 0.97758 0.98950 0.99327 1.00554 1.01862 1.02090 1.02631 1.03826 1.04992 1.05156 1.05941 1.07293 1.07999 1.08639 1.09481 1.10007 1.11164 1.11689 1.12777 1.13984 1.14897 1.15525 1.15877 1.17856 1.18562 1.19687 1.20879 1.21301 1.22554 1.24028 1.25122 1.25711 1.26489 1.27940 1.28631 1.30934 1.31742 1.33155 1.33668 1.35126 1.36479 1.37202 1.37988 1.39095 1.39415 1.40085 1.41820 1.42514 1.43847 1.45175 1.46627 1.47162 1.47696 1.49682 1.50086 1.50658 1.51349 1.52310 1.52895 1.53005 1.53891 1.55387 1.55803 1.56290 1.56806 1.57584 1.58001 1.58254 1.58588 1.59475 1.59986 1.60438 1.61328 1.61856 1.64433 1.65409 1.65755 1.66281 1.67678 1.68721 1.69037 1.69712 1.70027 1.71200 1.72093 1.72919 1.73876 1.75143 1.76195 1.76248 1.76710 1.77390 1.77805 1.78205 1.79170 1.79871 1.80593 1.81561 1.83034 1.84408 1.85553 1.86258 1.86601 1.87273 1.87806 1.88299 1.90999 1.91241 1.91318 1.92403 1.93152 1.93850 1.95227 1.96067 1.97210 1.98030 1.98213 1.99606 2.00928 2.01913 2.02399 2.02869 2.04273 2.05933 2.06276 2.08741 2.10690 2.10737 2.11299 2.13046 2.14925 2.16613 2.18007 2.19155 2.20467 2.21405 2.21600 2.23610 2.25561 2.26377 2.27277 2.28286 2.29165 2.31247 2.32849 2.34589 2.36798 2.38070 2.40919 2.42873 2.43477 2.44351 2.45667 2.47878 2.49446 2.49850 2.50219 2.50934 2.51885 2.52592 2.53831 2.55140 2.55501 2.57044 2.57291 2.58591 2.59144 2.61312 2.62254 2.62847 2.63677 2.65017 2.66454 2.67415 2.68703 2.69692 2.71364 2.72750 2.73149 2.73750 2.74863 2.75687 2.76290 2.77155 2.77548 2.77614 2.79003 2.79392 2.79563 2.80077 2.80580 2.81792 2.83369 2.85067 2.86165 2.87058 2.87698 2.88410 2.89205 2.90802 2.91423 2.94153 2.95307 2.95712 2.97781 2.98041 2.99339 3.00573 3.02311 3.04013 3.04382 3.05110 3.07028 3.08162 3.09443 3.10758 3.11951 3.13960 3.15117 3.16207 3.18172 3.19309 3.20527 3.21425 3.23345 3.25877 3.29056 3.30574 3.32235 3.33918 3.35417 3.37374 3.39981 3.42640 3.44313 3.47002 3.48042 3.49956 3.56464 3.57911 3.59431 3.62264 3.66844 3.68747 3.69825 3.71929 3.79184 3.79879 3.81134 3.83873 3.84435 3.85103 3.85343 3.88268 3.90305 3.96894 3.99794 4.03011 4.03935 4.07509 4.10108 4.11447 4.12023 4.14327 4.14913 4.21529 4.24432 4.30532 4.35086 4.35964 4.40977 4.85733 4.90459 4.98508 5.03764 5.08523 5.11060 5.14458 5.26231 5.30090 5.38614 5.47700 5.62574 5.78101 5.86549 5.88805 23.69214 23.72904 23.82342 23.85080 23.88733 23.92089 23.92323 23.93693 23.97058 24.00962 24.01909 24.02883 24.09847 24.11001 24.12661 24.19020 24.21293 35.64548 49.90400 49.91015 50.03345 50.06840 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 -0.082857 -0.066468 -0.387413 -0.326126 0.366321 -0.245759 -0.012205 0.128939 0.101970 -0.553425 0.040394 0.020441 -0.258812 -0.325814 -0.512516 -0.477217 -0.216610 -0.583472 0.507091 -0.430553 0.114403 -0.186347 0.232119 0.183850 0.184254 0.197356 0.148263 0.149002 0.178406 0.179157 0.166271 0.159285 0.182973 0.171529 0.158292 0.208980 0.171118 0.180230 0.177202 0.183998 0.173749 -0.00000 -3.7233 -4.2269 -0.9217 5.7078 -105.7146 -125.1265 -129.1344 -8.9217 -2.8573 4.1761 14.2772 -5.1347 -9.1426 -8.9217 -2.8573 4.1761 93.9453 47.4240 -10.6990 -38.8439 11.0577 3.4079 -10.4651 -17.0740 10.8350 1.0356 -3486.3677 -2591.4125 -1097.3585 45.7988 -5.1734 -169.5436 26.1339 -12.7373 -11.8420 -1006.1386 -931.7071 -653.7050 20.8600 -6.1883 31.3701 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-12T00:00:00.000 0 Electronic spectrum furalaxyl CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2452956 RMSD=5.923e-09 PG=C01 [X(C17H19N1O4)] 0 -3.8639247232 0.3475571037 -0.4124161402 0 0.7246939638 -3.2310183469 -0.6165631939 0 -1.3574782497 -1.6540602069 -0.8984225949 0 -2.6371222089 -0.0638492806 1.4291751505 0 -0.3127395957 0.2456781702 -0.2595625675 0 -1.5867656719 0.9475784426 -0.5275421031 0 0.8851673136 0.9955649104 0.0192435206 0 1.6282733246 1.4933047353 -1.0635499558 0 1.2802230353 1.1923102886 1.3508292577 0 -1.5271218821 2.4403022191 -0.1950903296 0 -0.3157584994 -1.0940089491 -0.5302653594 0 -2.7222244229 0.323791142 0.2847783872 0 2.8012837983 2.2009100154 -0.7885540082 0 2.4600296274 1.906537146 1.5845708027 0 1.1806030853 1.250603275 -2.4809106666 0 0.4811462403 0.6244854635 2.4918731741 0 3.2148716605 2.4049864995 0.5259284451 0 0.9206295821 -1.8889318551 -0.3764055739 0 2.2428672417 -1.6838745229 -0.0698787497 0 2.8833175776 -2.9566966948 -0.1228759384 0 1.9161988636 -3.8541739972 -0.4571745486 0 -5.0446526999 -0.1448814766 0.2655033116 0 -1.8379383676 0.8201577681 -1.5828247331 0 -0.7893994645 2.9502632313 -0.8149874834 0 -2.5053417466 2.8814402927 -0.3987619868 0 -1.282212637 2.605380951 0.855411511 0 3.3923032971 2.5894278724 -1.6110930903 0 2.7885153175 2.0654083016 2.6061967708 0 1.1019613902 0.1800011064 -2.6938588381 0 0.1956191626 1.6879625111 -2.6693575589 0 1.8856200828 1.6870115186 -3.1904886162 0 0.9626602726 0.8424075941 3.4469642996 0 -0.5319071716 1.032285718 2.5110128165 0 0.3772047548 -0.4602713277 2.3969286075 0 4.1293520674 2.9533524041 0.7256917248 0 2.7197739036 -0.7489496249 0.1639603859 0 3.9244361207 -3.1704530778 0.0630491185 0 1.9160653631 -4.9215828456 -0.6123724138 0 -5.2470828756 0.4524467328 1.1560509237 0 -4.9084776117 -1.191901103 0.5404836567 0 -5.8541474133 -0.0426317108 -0.4543562285 Gaussian 16 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8639,.3476,-.4124;.7247,-3.231,-.6166;-1.3575,-1.6541,-.8984;-2.6371,-.0638,1.4292;-.3127,.2457,-.2596;-1.5868,.9476,-.5275;.8852,.9956,.0192;1.6283,1.4933,-1.0635;1.2802,1.1923,1.3508;-1.5271,2.4403,-.1951;-.3158,-1.094,-.5303;-2.7222,.3238,.2848;2.8013,2.2009,-.7886;2.46,1.9065,1.5846;1.1806,1.2506,-2.4809;.4811,.6245,2.4919;3.2149,2.405,.5259;.9206,-1.8889,-.3764;2.2429,-1.6839,-.0699;2.8833,-2.9567,-.1229;1.9162,-3.8542,-.4572;-5.0447,-.1449,.2655;-1.8379,.8202,-1.5828;-.7894,2.9503,-.815;-2.5053,2.8814,-.3988;-1.2822,2.6054,.8554;3.3923,2.5894,-1.6111;2.7885,2.0654,2.6062;1.102,.18,-2.6939;.1956,1.688,-2.6694;1.8856,1.687,-3.1905;.9627,.8424,3.447;-.5319,1.0323,2.511;.3772,-.4603,2.3969;4.1294,2.9534,.7257;2.7198,-.749,.164;3.9244,-3.1705,.063;1.9161,-4.9216,-.6124;-5.2471,.4524,1.1561;-4.9085,-1.1919,.5405;-5.8541,-.0426,-.4544; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/furalaxyl/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point furalaxyl CONF13 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1161 A 1029 A 1029 1485 1161 80 80 1900.8268399088 41 41 41 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0500522750 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.822654 0.000000 3.244218 2.627105 0.000000 2.250724 5.051516 3.095799 0.000000 3.555933 3.645701 2.260227 2.889705 0.000000 2.357697 4.776132 2.637925 2.440282 1.479060 0.000000 4.812496 4.277150 3.590555 3.939136 1.440501 2.532139 0.000000 5.648093 4.830681 4.341415 5.179962 2.443460 3.304784 1.404419 0.000000 5.503172 4.872893 4.485357 4.114568 2.454996 3.436248 1.402818 2.457837 0.000000 3.144433 6.116551 4.157795 3.184512 2.509035 1.530459 2.819990 3.406985 3.439264 0.000000 3.831643 2.378402 1.238700 3.207704 1.366767 2.404900 2.471943 3.279915 3.363470 3.751146 0.000000 1.337955 5.032925 2.678506 1.211260 2.471442 1.529131 3.679003 4.702402 4.232065 2.477532 2.909559 0.000000 6.928304 5.817873 5.671699 6.294737 3.714822 4.570990 2.403517 1.397241 2.812092 4.375455 4.543034 5.931674 0.000000 6.812545 5.852423 5.780699 5.466949 3.721227 4.664459 2.400065 2.806265 1.398820 4.398804 4.602261 5.572280 2.415540 0.000000 5.526429 4.875303 4.169316 5.620639 2.859079 3.400853 2.530434 1.506062 3.833478 3.737932 3.397252 4.872379 2.528589 4.312229 0.000000 5.233663 4.958488 4.479555 3.365521 2.888624 3.673897 2.532752 3.835594 1.504304 3.814460 3.566735 3.901701 4.316174 2.526427 5.060617 0.000000 7.431209 6.266644 6.277820 6.415359 4.209947 5.127335 2.769607 2.423819 2.427738 4.796626 5.081719 6.295922 1.393042 1.392466 3.809453 3.808986 0.000000 5.281585 1.377412 2.348924 4.387328 2.468079 3.788887 2.911721 3.523131 3.550592 4.976608 1.477914 4.313200 4.520347 4.541009 3.788563 3.838937 4.951312 0.000000 6.444917 2.235479 3.694572 5.355926 3.207847 4.669057 3.005110 3.385200 3.349259 5.589037 2.665795 5.367368 3.989972 3.959219 3.943684 3.872307 4.244828 1.372705 0.000000 7.518458 2.231286 4.503630 6.422825 4.526441 5.948846 4.430934 4.718317 4.685721 6.970279 3.724199 6.507679 5.201035 5.171614 5.114776 5.043035 5.410963 2.248676 1.425855 0.000000 7.146074 1.354035 3.968899 6.217524 4.670761 5.944118 4.980961 5.389445 5.398180 7.179525 3.550421 6.286562 6.128395 6.135981 5.540339 5.551094 6.467622 2.204509 2.228657 1.361080 0.000000 1.447822 6.602094 4.150614 2.675239 4.776948 3.712058 6.043511 6.998427 6.555156 4.389572 4.888408 2.369325 8.256664 7.891040 6.945788 6.006921 8.648086 6.248068 7.455798 8.420799 7.920516 0.000000 2.387012 4.890069 2.611705 3.239183 2.099352 1.092220 3.164284 3.568949 4.297412 2.155755 2.662508 2.125155 4.905071 5.448407 3.178590 4.692505 5.699948 4.050224 5.021171 6.219834 6.100001 3.825001 0.000000 4.048314 6.367110 4.639986 4.187508 2.801871 2.174664 2.705727 2.833664 3.473399 1.090214 4.081855 3.441461 3.668138 4.172054 3.089507 4.237789 4.257883 5.151152 5.587939 6.989996 7.331348 5.371644 2.495267 0.000000 2.875152 6.916843 4.705105 3.468926 3.431344 2.144805 3.902154 4.410854 4.499414 1.092245 4.540459 2.656282 5.364265 5.434975 4.536647 4.729559 5.814026 5.873179 6.595131 7.949692 8.057415 4.005992 2.469072 1.767042 0.000000 3.656555 6.344915 4.606999 3.047913 2.784105 2.180280 2.826344 3.659242 2.967875 1.091231 4.066893 2.757700 4.420539 3.876136 4.362560 3.116310 4.513589 5.154487 5.628504 7.017506 7.326566 4.697647 3.072596 1.775399 1.773473 0.000000 7.688671 6.479415 6.409018 7.255142 4.587716 5.353586 3.388824 2.147811 3.896897 5.121332 5.337192 6.790794 1.084814 3.398197 2.727756 5.400941 2.152292 5.262065 4.685900 5.764838 6.710471 9.065334 5.521462 4.272075 6.028037 5.285357 0.000000 7.504532 6.534346 6.580734 5.946147 4.598019 5.496630 3.385207 3.891080 2.147835 5.158728 5.427322 6.228199 3.397478 1.084833 5.397032 2.722734 2.150491 5.293555 4.638559 5.716499 6.722100 8.468928 6.364167 5.028811 6.141711 4.464039 4.292399 0.000000 5.467457 4.011551 3.554745 5.571321 2.816290 3.537140 2.841315 2.158629 4.173254 4.273744 2.883430 4.849469 3.256064 4.809390 1.094404 5.241640 4.447694 3.111905 3.414816 4.429679 4.684048 6.829659 3.207368 3.844705 5.057458 4.915697 3.496196 5.872803 0.000000 4.834291 5.356329 4.088696 5.281216 2.854072 2.883130 2.860676 2.160789 4.193321 3.107386 3.546349 4.370548 3.254232 4.824027 1.094070 5.277387 4.454196 4.310156 4.724172 5.939794 6.210429 6.279584 2.463533 2.449970 3.724941 3.930603 3.485879 5.890420 1.759547 0.000000 6.524499 5.670966 5.189799 6.697910 3.937074 4.437962 3.432402 2.151190 4.608124 4.602898 4.433614 5.930268 2.621416 4.814492 1.091330 5.949012 4.011752 4.651628 4.607462 5.654173 6.178728 7.957914 4.147398 3.794014 5.338627 5.219950 2.361978 5.878772 1.769701 1.768525 0.000000 6.199647 5.758618 5.522480 4.225069 3.964981 4.723064 3.432016 4.605589 2.148735 4.692211 4.604608 4.883314 4.813074 2.615912 5.945908 1.091579 4.005816 4.698951 4.515442 5.555707 6.181376 6.869079 5.756963 5.067248 5.565456 3.855344 5.877005 2.352949 6.178017 6.221954 6.754331 0.000000 4.485268 5.434753 4.418402 2.608412 2.888403 3.217564 2.866769 4.201954 2.157649 3.208731 3.717152 3.202433 4.833527 3.251814 5.282012 1.092220 4.456817 4.356668 4.662392 5.874786 6.219393 5.176187 4.302351 3.848015 3.972481 2.403872 5.900498 3.478737 5.521468 5.272138 6.227377 1.773638 0.000000 5.150940 4.108396 3.910703 3.190590 2.833961 3.793646 2.833879 4.166119 2.154250 4.331091 3.074132 3.831761 4.806802 3.255744 5.231239 1.093854 4.445526 3.166664 3.326115 4.343058 4.693930 5.834294 4.731257 4.827952 5.224174 3.811583 5.869900 3.498181 5.181828 5.505918 6.172955 1.772655 1.751350 0.000000 8.483981 7.186083 7.346517 7.442014 5.294753 6.186091 3.854444 3.404192 3.407287 5.753847 6.141463 7.352081 2.150087 2.149449 4.677261 4.674658 1.084843 5.912549 5.069086 6.099291 7.255318 9.693977 6.744503 5.154398 6.729690 5.424292 2.477145 2.474386 5.343210 5.348067 4.687688 4.678605 5.348384 5.340830 0.000000 6.699226 3.278754 4.309509 5.546753 3.219440 4.680028 2.535755 2.779543 2.692481 5.323192 3.132965 5.548037 3.100903 3.022782 3.655489 3.509552 3.213013 2.197379 1.075270 2.232301 3.267103 7.788551 5.126997 5.191995 6.387349 5.267403 3.840296 3.726910 3.412828 4.509722 4.228717 4.049442 4.388039 3.249171 4.001186 0.000000 8.559266 3.271680 5.578754 7.387241 5.452310 6.905094 5.157013 5.319044 5.261553 7.827304 4.758455 7.512457 5.553219 5.498668 5.791899 5.670713 5.639438 3.295189 2.248390 1.078975 2.184290 9.467821 7.199919 7.775240 8.841987 7.816475 6.021806 5.930612 5.176142 6.706290 6.191707 6.027109 6.596555 5.037353 6.162960 2.706487 0.000000 7.823816 2.068186 4.634071 6.963979 5.638496 6.835501 6.039398 6.437171 6.452763 8.137998 4.431490 7.059218 7.179454 7.193447 6.490626 6.515689 7.527366 3.200554 3.299069 2.244095 1.078632 8.487587 6.928341 8.326257 8.971156 8.308944 7.719586 7.741990 5.569696 7.132826 7.093739 7.114125 7.155184 5.597078 8.288767 4.319665 2.748855 0.000000 2.093852 7.236864 4.877218 2.674519 5.137554 4.059256 6.260336 7.299352 6.571991 4.428912 5.436281 2.674057 8.462554 7.854781 7.428303 5.884439 8.707132 6.772825 7.884550 8.908497 8.512466 1.091263 4.388498 5.476771 3.979271 4.521693 9.320020 8.323185 7.430101 6.766332 8.443459 6.630329 4.940143 5.831419 9.713767 8.117783 9.921533 9.127881 0.000000 2.090225 6.101588 3.859228 2.687253 4.881344 4.092899 6.214742 7.246542 6.681403 5.016726 4.716901 2.672529 8.527481 8.061348 7.222988 6.012922 8.884065 5.941803 7.194186 8.016647 7.393188 1.091058 4.240876 5.996802 4.821758 5.260069 9.371803 8.609352 6.961930 6.681953 8.268498 6.859760 5.290025 5.649788 9.944838 7.650372 9.064380 7.862187 1.788143 0.000000 2.028544 7.312542 4.797284 3.727921 5.552321 4.381372 6.835240 7.662691 7.462105 4.995531 5.637811 3.238754 8.947718 8.779637 7.434184 7.018637 9.444517 7.022286 8.270620 9.216558 8.654834 1.088088 4.260021 5.893992 4.446098 5.443349 9.683110 9.407786 7.311114 6.670897 8.389403 7.903952 6.186688 6.865420 10.489933 8.625157 10.279673 9.176347 1.790821 1.790201 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8957,.0099,-.5166;-.9415,3.2295,-.1432;1.2369,1.8619,-.678;2.7086,.0938,1.3938;.3539,-.1763,-.2595;1.6646,-.741,-.6479;-.7767,-1.0433,-.0474;-1.5201,-1.4562,-1.1651;-1.1092,-1.4345,1.2581;1.7237,-2.2638,-.5069;.2516,1.1832,-.3572;2.7806,-.14,.2075;-2.6291,-2.2791,-.952;-2.2259,-2.2593,1.4296;-1.1414,-1.0049,-2.5511;-.3129,-.9553,2.441;-2.9802,-2.6768,.3361;-1.0323,1.857,-.0711;-2.3248,1.5161,.2412;-3.0561,2.7336,.3675;-2.1681,3.7362,.1253;5.0614,.5012,.1876;1.8685,-.4639,-1.6845;1.0028,-2.7463,-1.1673;2.7231,-2.6009,-.7906;1.5285,-2.5771,.52;-3.2195,-2.6051,-1.8017;-2.5058,-2.5691,2.4308;-1.1471,.0868,-2.6278;-.135,-1.3397,-2.8194;-1.8381,-1.401,-3.2919;-.7435,-1.3268,3.3727;.7267,-1.2848,2.3816;-.2903,.1375,2.4824;-3.8455,-3.3132,.4881;-2.725,.5259,.3663;-4.1026,2.8432,.6063;-2.2498,4.8116,.1075;5.3374,-.1859,.9891;4.8605,1.4923,.5972;5.8502,.5513,-.5603; 0.3702877 0.2597917 0.1928530 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= 1029 RedAO= T EigKep= 1.35D-06 NBF= 1029 NBsUse= 1024 1.00D-06 EigRej= 8.15D-07 NBFU= 1024 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= 1150 1150 1150 1150 1150 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.25063257350 -1015.31484522322 -0.064212649724 -1015.31487463632 -0.000029413096 -1015.31512847630 -0.000253839983 -1015.31516561020 -0.000037133903 -1015.31517091061 -0.000005300409 -1015.31517131386 -0.000000403251 -1015.31517134986 -0.000000036000 -1015.31517135377 -0.000000003906 -1015.31517135382 -0.000000000050 -1015.31517135410 -0.000000000280 -1015.31517135385 0.000000000243 -1015.31517135 12 1.010692327350e+03 -6.170699212981e+03 2.243909395854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772148514 LenY= 3770799432 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. PT41844S 2022-07-12T05:23:26.000 -19.20021 -19.17487 -19.11753 -19.10083 -14.35619 -10.30638 -10.28951 -10.23816 -10.23220 -10.22830 -10.21618 -10.21140 -10.18932 -10.18852 -10.18636 -10.17711 -10.17692 -10.17240 -10.17199 -10.16804 -10.16254 -10.15709 -1.12358 -1.11305 -1.05012 -1.02520 -0.95380 -0.86128 -0.81395 -0.79763 -0.78841 -0.76795 -0.75659 -0.72573 -0.69957 -0.68220 -0.66030 -0.63349 -0.61482 -0.59738 -0.58306 -0.56878 -0.55749 -0.54722 -0.52559 -0.50971 -0.49158 -0.48682 -0.48029 -0.47361 -0.47076 -0.46830 -0.44330 -0.44043 -0.42818 -0.42372 -0.42252 -0.41713 -0.40949 -0.40803 -0.40580 -0.40265 -0.39858 -0.38921 -0.38563 -0.38187 -0.37339 -0.36622 -0.36107 -0.35158 -0.34929 -0.34799 -0.31552 -0.29683 -0.29228 -0.28419 -0.26701 -0.25448 -0.25018 -0.24402 -0.05050 -0.02585 -0.01566 -0.00361 0.00507 0.01302 0.01753 0.01914 0.02713 0.02780 0.03080 0.03592 0.03805 0.04479 0.04730 0.05160 0.05548 0.05776 0.06527 0.06544 0.06986 0.07377 0.07623 0.07824 0.08246 0.08416 0.09073 0.09673 0.10166 0.10353 0.10600 0.10935 0.11192 0.11350 0.12233 0.12558 0.12734 0.12902 0.13153 0.13386 0.13654 0.14033 0.14676 0.15038 0.15120 0.15304 0.15349 0.16014 0.16435 0.16749 0.16982 0.17250 0.17526 0.17921 0.18245 0.18281 0.18749 0.18774 0.18967 0.19247 0.19551 0.19671 0.20059 0.20088 0.20622 0.20761 0.20950 0.21207 0.21382 0.21723 0.21905 0.22099 0.22286 0.22582 0.23307 0.23702 0.24040 0.24224 0.24547 0.24768 0.25048 0.25399 0.25692 0.26240 0.26631 0.27095 0.27366 0.27806 0.27935 0.28307 0.28448 0.28965 0.29158 0.29682 0.29926 0.30125 0.30328 0.30707 0.30780 0.31285 0.31416 0.31751 0.32244 0.32683 0.32949 0.33336 0.33541 0.33929 0.34114 0.34540 0.34990 0.35271 0.35791 0.36226 0.36363 0.36510 0.37291 0.37391 0.38042 0.38146 0.38581 0.38901 0.39119 0.39290 0.40067 0.40253 0.40550 0.41196 0.41567 0.41949 0.42600 0.43087 0.43530 0.43884 0.44092 0.44718 0.45110 0.46045 0.46268 0.46582 0.46886 0.47137 0.47850 0.48310 0.48469 0.49080 0.49141 0.49342 0.49639 0.49958 0.50409 0.50659 0.51040 0.51421 0.51744 0.52390 0.52518 0.52906 0.53304 0.53865 0.54564 0.54840 0.55521 0.56111 0.56332 0.57122 0.57355 0.57597 0.57673 0.58092 0.58669 0.58826 0.58917 0.59521 0.60048 0.60269 0.60645 0.60910 0.61299 0.61970 0.62596 0.63041 0.63418 0.63988 0.64228 0.65011 0.65302 0.65405 0.65551 0.66185 0.66317 0.66667 0.67291 0.67428 0.67693 0.68109 0.68368 0.68869 0.69205 0.69615 0.70205 0.70925 0.71351 0.71714 0.72115 0.72333 0.72724 0.73375 0.73682 0.74286 0.74544 0.74993 0.75203 0.75910 0.76508 0.77431 0.77914 0.78115 0.79161 0.79711 0.79809 0.80547 0.81031 0.81260 0.81840 0.82085 0.82452 0.82809 0.82844 0.83891 0.84201 0.84519 0.85038 0.85813 0.86615 0.87007 0.87706 0.88233 0.88434 0.89506 0.89927 0.90348 0.91004 0.91978 0.92519 0.92960 0.93283 0.93750 0.94172 0.94768 0.95162 0.95675 0.96325 0.97012 0.97573 0.98243 0.99036 0.99567 0.99840 1.00655 1.00867 1.01265 1.01830 1.02335 1.02704 1.04488 1.04833 1.05692 1.06601 1.06818 1.07331 1.07662 1.08110 1.08808 1.09548 1.09886 1.10420 1.11163 1.11394 1.11777 1.12044 1.12133 1.12546 1.12761 1.13524 1.14227 1.14378 1.14719 1.15057 1.15459 1.15936 1.16515 1.16737 1.17118 1.17838 1.18489 1.18744 1.19494 1.20046 1.20480 1.20833 1.21073 1.21727 1.22303 1.22400 1.22741 1.23267 1.23503 1.23733 1.24111 1.24616 1.25050 1.25711 1.26134 1.26163 1.27543 1.27644 1.28025 1.28790 1.29026 1.29418 1.29973 1.30984 1.31410 1.32121 1.32406 1.32961 1.33542 1.33810 1.34085 1.34829 1.35074 1.35651 1.36670 1.36964 1.37063 1.38106 1.38553 1.39007 1.39509 1.39611 1.40402 1.40522 1.41000 1.41390 1.42069 1.42522 1.43340 1.43754 1.44073 1.44487 1.44750 1.46078 1.46684 1.47665 1.48313 1.48589 1.48720 1.49426 1.49706 1.50075 1.50564 1.51129 1.51789 1.52429 1.53199 1.53863 1.54584 1.54863 1.55484 1.56656 1.57276 1.57720 1.59020 1.59189 1.60724 1.61353 1.61779 1.62416 1.62708 1.64125 1.64252 1.64499 1.65042 1.66414 1.66743 1.67596 1.67918 1.69220 1.69480 1.70218 1.71237 1.72373 1.72723 1.73078 1.73937 1.75082 1.76064 1.77234 1.77525 1.78600 1.79431 1.80342 1.82039 1.83870 1.83963 1.84380 1.85214 1.86004 1.86391 1.87996 1.88500 1.90315 1.90850 1.91986 1.92244 1.93451 1.94594 1.95296 1.96555 1.97036 1.98048 1.98619 1.99159 2.00246 2.01155 2.02130 2.02606 2.03210 2.03921 2.05512 2.05948 2.06209 2.07043 2.07518 2.08946 2.09224 2.10431 2.11181 2.12641 2.12763 2.13204 2.13658 2.14921 2.15363 2.16774 2.17320 2.17618 2.17994 2.19248 2.19917 2.21549 2.22507 2.23374 2.23812 2.25332 2.25973 2.27533 2.28319 2.29158 2.29800 2.31432 2.31852 2.32343 2.34038 2.35464 2.36466 2.38435 2.39571 2.41455 2.42202 2.43275 2.44388 2.45193 2.46996 2.47334 2.50234 2.51382 2.52274 2.52968 2.54157 2.55659 2.58649 2.60656 2.61870 2.62727 2.63502 2.65518 2.65619 2.68413 2.68701 2.69088 2.73582 2.75366 2.76074 2.76399 2.78059 2.78455 2.78812 2.79430 2.80378 2.81233 2.81930 2.82265 2.82781 2.83348 2.84413 2.84747 2.85602 2.86860 2.87101 2.87335 2.88362 2.88634 2.89926 2.91861 2.92686 2.93246 2.93653 2.93969 2.94206 2.95074 2.95899 2.96402 2.97071 2.97356 2.98764 2.99365 2.99694 2.99960 3.00993 3.01335 3.02828 3.02905 3.03746 3.04040 3.04801 3.06045 3.06428 3.07818 3.09409 3.10039 3.10841 3.11638 3.11965 3.13217 3.14105 3.15013 3.15404 3.15891 3.16081 3.17304 3.17623 3.20255 3.20561 3.21960 3.22262 3.23512 3.23672 3.23912 3.24764 3.25713 3.26325 3.27441 3.27707 3.28446 3.28611 3.29691 3.30607 3.31607 3.32158 3.32471 3.33028 3.33876 3.34566 3.34860 3.35376 3.36697 3.37084 3.38178 3.38374 3.39527 3.40680 3.40880 3.41764 3.42502 3.42895 3.43489 3.45598 3.46103 3.47056 3.47523 3.47978 3.48375 3.49283 3.50839 3.51929 3.53082 3.54057 3.55014 3.55861 3.56253 3.57388 3.57660 3.58132 3.58940 3.59345 3.60663 3.62263 3.62739 3.64054 3.64792 3.65885 3.66296 3.67141 3.67718 3.68643 3.69427 3.69948 3.70408 3.71648 3.73118 3.74227 3.74568 3.75759 3.77324 3.77970 3.78752 3.79842 3.80519 3.81922 3.82242 3.83840 3.84949 3.85814 3.88065 3.88149 3.89285 3.90626 3.91100 3.91609 3.92719 3.93718 3.97968 3.98862 3.99848 3.99920 4.01786 4.01975 4.02929 4.05121 4.06479 4.07225 4.08411 4.09424 4.10045 4.14214 4.15222 4.16104 4.16476 4.17074 4.17929 4.18894 4.20250 4.21202 4.22322 4.23542 4.24788 4.26666 4.27589 4.27954 4.28233 4.29225 4.29465 4.29925 4.31685 4.32221 4.33394 4.33922 4.35245 4.36279 4.37818 4.39178 4.39821 4.40135 4.41561 4.41829 4.42363 4.42758 4.43218 4.44990 4.45646 4.45805 4.46227 4.46785 4.47175 4.47786 4.47859 4.49105 4.49556 4.50119 4.51291 4.52286 4.54078 4.55235 4.55711 4.56176 4.56727 4.57592 4.58762 4.59554 4.61920 4.62806 4.63947 4.64505 4.65080 4.66397 4.67910 4.69814 4.71024 4.71629 4.72689 4.75005 4.76493 4.77488 4.78460 4.80335 4.81614 4.82036 4.83120 4.84909 4.89205 4.91130 4.95094 4.97979 5.00868 5.01922 5.04197 5.05825 5.07958 5.09780 5.10822 5.13191 5.14191 5.16363 5.19077 5.19781 5.21520 5.23013 5.23696 5.27454 5.33944 5.36220 5.37412 5.39474 5.40420 5.43274 5.45404 5.47671 5.48694 5.50110 5.50469 5.52254 5.58021 5.60192 5.60734 5.63607 5.64309 5.65108 5.69422 5.70814 5.71108 5.74623 5.75684 5.78837 5.79386 5.79824 5.81741 5.82975 5.83797 5.84273 5.85190 5.85940 5.86697 5.87908 5.89316 5.90647 5.91214 5.91964 5.93865 5.96397 5.98042 6.02172 6.05211 6.09440 6.13826 6.14446 6.17820 6.28664 6.32866 6.35968 6.38500 6.47660 6.48450 6.54305 6.59227 6.66882 6.76437 6.89397 6.90657 7.04367 7.07005 7.10557 7.12457 7.13654 7.16118 7.19001 7.20546 7.22225 7.24592 7.25320 7.27349 7.28753 7.29856 7.30768 7.31396 7.32874 7.33365 7.34355 7.35945 7.37817 7.38179 7.39125 7.39762 7.40715 7.41367 7.43727 7.45236 7.47678 7.48450 7.49244 7.50746 7.54134 7.54353 7.55476 7.57481 7.58245 7.61752 7.63373 7.65348 7.66899 7.67516 7.69461 7.70874 7.72718 7.73620 7.77796 7.78496 7.81730 7.84258 7.85174 7.88174 7.89806 7.93930 7.95120 7.96316 7.96438 7.99041 8.00295 8.01958 8.02907 8.06016 8.10334 8.12253 8.12340 8.13944 8.18460 8.20501 8.22672 8.23294 8.24910 8.27409 8.33767 8.34598 8.35816 8.39265 8.41264 8.44196 8.46939 8.51362 8.56645 8.60808 8.70367 8.77933 8.81765 8.89277 9.39062 10.62066 10.72821 11.01246 11.33383 11.45991 14.39953 14.41439 14.42892 14.45564 14.46731 14.49716 14.50452 14.51887 14.55355 14.58534 14.68897 14.69873 14.79343 14.81619 14.94285 14.94854 15.08460 15.15784 15.25526 15.31430 24.24618 24.28970 24.30938 24.40483 24.44143 24.48793 24.53608 24.87125 24.98512 24.99296 25.10331 25.19889 25.37874 25.38744 25.52661 25.58864 25.77249 36.23635 50.24043 50.25767 50.47545 50.51839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O 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 -0.542852 -0.704014 -0.863579 -0.754268 0.210110 -0.151030 0.291654 0.120939 0.118968 -0.436386 0.869187 0.818987 -0.229717 -0.258638 -0.617258 -0.729837 -0.257133 0.118027 0.024478 -0.403474 0.142676 -0.091888 0.164663 0.184236 0.174184 0.200092 0.145828 0.146533 0.177156 0.195047 0.137881 0.135867 0.204180 0.179010 0.148815 0.251517 0.185579 0.197951 0.166070 0.173022 0.157416 -0.00000 -3.6506 -4.1454 -1.0055 5.6144 -106.2600 -124.8014 -128.9400 -8.8613 -3.1577 4.1016 13.7405 -4.8009 -8.9395 -8.8613 -3.1577 4.1016 92.8430 47.6004 -10.7326 -37.0829 10.6518 1.6889 -9.8716 -16.2964 10.4129 1.0404 -3505.5852 -2588.7893 -1099.2554 42.5004 -11.8796 -165.9055 25.0729 -13.2584 -11.6938 -1011.7374 -930.5789 -653.0445 20.0405 -5.7495 30.2597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS18 APULGAR 2022-07-12T00:00:00.000 0 Single Point furalaxyl CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.3151714 RMSD=1.904e-09 Dipole=1.5443496,1.5611163,-0.2388957 Quadrupole=9.2452676,-1.8048401,-7.4404276,-7.7855532,0.7095685,-2.3847563 PG=C01 [X(C17H19N1O4)] 0 -3.8639247232 0.3475571037 -0.4124161402 0 0.7246939638 -3.2310183469 -0.6165631939 0 -1.3574782497 -1.6540602069 -0.8984225949 0 -2.6371222089 -0.0638492806 1.4291751505 0 -0.3127395957 0.2456781702 -0.2595625675 0 -1.5867656719 0.9475784426 -0.5275421031 0 0.8851673136 0.9955649104 0.0192435206 0 1.6282733246 1.4933047353 -1.0635499558 0 1.2802230353 1.1923102886 1.3508292577 0 -1.5271218821 2.4403022191 -0.1950903296 0 -0.3157584994 -1.0940089491 -0.5302653594 0 -2.7222244229 0.323791142 0.2847783872 0 2.8012837983 2.2009100154 -0.7885540082 0 2.4600296274 1.906537146 1.5845708027 0 1.1806030853 1.250603275 -2.4809106666 0 0.4811462403 0.6244854635 2.4918731741 0 3.2148716605 2.4049864995 0.5259284451 0 0.9206295821 -1.8889318551 -0.3764055739 0 2.2428672417 -1.6838745229 -0.0698787497 0 2.8833175776 -2.9566966948 -0.1228759384 0 1.9161988636 -3.8541739972 -0.4571745486 0 -5.0446526999 -0.1448814766 0.2655033116 0 -1.8379383676 0.8201577681 -1.5828247331 0 -0.7893994645 2.9502632313 -0.8149874834 0 -2.5053417466 2.8814402927 -0.3987619868 0 -1.282212637 2.605380951 0.855411511 0 3.3923032971 2.5894278724 -1.6110930903 0 2.7885153175 2.0654083016 2.6061967708 0 1.1019613902 0.1800011064 -2.6938588381 0 0.1956191626 1.6879625111 -2.6693575589 0 1.8856200828 1.6870115186 -3.1904886162 0 0.9626602726 0.8424075941 3.4469642996 0 -0.5319071716 1.032285718 2.5110128165 0 0.3772047548 -0.4602713277 2.3969286075 0 4.1293520674 2.9533524041 0.7256917248 0 2.7197739036 -0.7489496249 0.1639603859 0 3.9244361207 -3.1704530778 0.0630491185 0 1.9160653631 -4.9215828456 -0.6123724138 0 -5.2470828756 0.4524467328 1.1560509237 0 -4.9084776117 -1.191901103 0.5404836567 0 -5.8541474133 -0.0426317108 -0.4543562285