Gaussian 16 GINC-DEPAZ11 ALCAMI Optimization EPN CONF61 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 84 84 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H14NO4PS)] C1[X(C14H14NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.19286099999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0471,1.8258,-1.5573;1.7228,1.0562,-.3979;.241,1.2265,-1.0934;1.5666,1.6963,1.0587;-4.5579,-2.5446,.1172;-4.9845,-.9642,1.4842;-4.3046,-1.4782,.6268;1.8438,-.6974,-.0311;-.8673,.5599,-.6494;2.493,-1.5247,-.9438;1.2414,-1.2464,1.1015;1.9233,3.0594,1.3644;2.5354,-2.8939,-.7291;1.2861,-2.6161,1.3072;-1.2073,-.6487,-1.2444;-1.6502,1.1048,.3592;1.9294,-3.4401,.3933;-3.1153,-.7733,.1834;-2.339,-1.3224,-.828;-2.7854,.4359,.7776;.9301,4.0622,.8331;2.9683,-1.103,-1.8206;.7326,-.6218,1.8236;1.9667,3.0952,2.4519;2.9257,3.2604,.9816;3.0433,-3.5325,-1.4397;.8165,-3.0397,2.1851;-.5906,-1.0601,-2.0324;-1.3894,2.0535,.8069;1.961,-4.5093,.5588;-2.6008,-2.2618,-1.293;-3.3955,.8642,1.5596;1.236,5.0593,1.1527;.89,4.0662,-.2565;-.0727,3.885,1.2215; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488989/Gau-1910645.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488989/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization EPN CONF61 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 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 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 1 0 0 0 0 2 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 -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 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.921 1.6458 1.5987 1.7957 1.3674 1.4418 1.2088 1.2089 1.4518 1.3923 1.3953 1.3894 1.3882 1.3865 1.0829 1.3858 1.0819 1.5081 1.089 1.0917 1.3875 1.082 1.3885 1.082 1.3813 1.0819 1.3825 1.081 1.0824 1.3882 1.3871 1.0804 1.0803 1.0908 1.0903 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 108.9162 117.1853 117.9083 104.8085 104.3637 102.2112 122.823 123.199 123.7949 118.1118 118.0933 118.5406 121.3928 119.9709 118.9032 120.11 120.9709 119.9664 120.265 119.7684 119.6973 121.1802 119.1217 113.0184 104.6373 109.0805 110.8708 111.0241 107.9074 120.0406 119.7047 120.2546 120.249 119.561 120.19 119.7117 120.2088 120.0793 119.5427 120.6213 119.8277 120.0741 119.9886 119.937 119.2472 119.156 121.5963 119.0058 119.5249 121.4694 119.171 119.4031 121.4258 108.6572 112.2537 111.8539 107.447 107.5887 108.8393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 32 166.9098 -66.9231 40.1471 25.557 -95.29 156.062 -25.17 158.3869 95.7823 -80.6608 -155.2301 28.3268 -93.8431 87.5938 74.6038 -164.6639 -49.4114 1.8876 -178.3675 -178.0926 1.6523 -176.2309 3.9526 0.2643 -179.5523 176.0003 -3.6576 -0.3926 179.9495 -178.6534 1.1858 -0.1032 179.7361 178.5011 -0.4523 -0.0317 -178.9851 0.1166 -179.8417 179.9341 -0.0242 0.1413 -179.8716 179.8062 -0.2066 176.7288 -64.5805 58.105 59.6106 178.3013 -59.0132 -60.3287 58.362 -178.9525 -0.369 179.8536 179.5891 -0.1883 0.2395 -179.983 -179.7476 0.03 -0.0638 179.9811 -179.9032 0.1416 0.3297 -179.7258 179.2915 -0.764 -179.8894 0.0648 0.3721 -179.6736 179.7547 -0.1886 -0.5066 179.55 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 583 A 562 A 896 583 1999.4367182833 35 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= 562 RedAO= T EigKep= 1.48D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 8.47D-07 NBFU= 561 Berny optimization. local minimum Step number 51 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00255 0.00319 0.00542 0.00729 0.01036 0.01613 0.01877 0.02141 0.02199 0.02232 0.02243 0.02251 0.02258 0.02260 0.02271 0.02287 0.02293 0.02313 0.02320 0.02365 0.02401 0.02815 0.02921 0.02984 0.05000 0.05621 0.05806 0.06085 0.09560 0.10959 0.11023 0.12523 0.13079 0.13988 0.14813 0.15471 0.15774 0.15888 0.15972 0.15991 0.16015 0.16037 0.16093 0.16199 0.16352 0.16827 0.18179 0.19561 0.21276 0.21812 0.22077 0.22200 0.22480 0.23554 0.24003 0.24450 0.24707 0.24994 0.26107 0.27221 0.27518 0.30677 0.30974 0.32699 0.34773 0.34831 0.34960 0.35011 0.35045 0.35490 0.35719 0.35742 0.35762 0.35791 0.35816 0.35988 0.36090 0.36388 0.38288 0.41639 0.42701 0.42961 0.43642 0.43985 0.44730 0.45377 0.46869 0.47563 0.47736 0.47917 0.48251 0.48680 0.49595 0.50485 0.52356 0.60323 0.99993 1.00823 -1.15498923e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.68259 3.13852 3.03705 3.41177 2.60200 2.77099 2.32620 2.32629 2.75868 2.64751 2.64375 2.64084 2.64164 2.62912 2.04955 2.63311 2.04595 2.86170 2.05916 2.06396 2.63762 2.04846 2.63520 2.04877 2.61546 2.04574 2.62106 2.04153 2.04919 2.63835 2.63397 2.04322 2.04309 2.06773 2.06434 2.06481 1.88163 2.04361 2.07306 1.84761 1.82124 1.77355 2.23003 2.16735 2.14611 2.06813 2.06894 2.06467 2.11696 2.10120 2.01432 2.15407 2.11463 2.08869 2.10217 2.09230 2.08534 2.10063 2.09719 1.95042 1.80731 1.89302 1.95089 1.95592 1.89951 2.09531 2.08944 2.09842 2.09829 2.08773 2.09716 2.09008 2.08026 2.11284 2.08023 2.10936 2.09359 2.09750 2.09265 2.09304 2.07933 2.07875 2.12511 2.07406 2.10649 2.10261 2.08221 2.09984 2.10112 1.89863 1.94807 1.93632 1.88738 1.89110 1.90087 2.98372 -1.09944 0.76428 0.65194 -1.44531 2.93983 -1.25081 1.86258 0.84439 -2.32541 2.76272 -0.40707 -2.64321 0.51793 1.34337 -2.83725 -0.82135 0.00299 -3.13906 -3.13923 0.00191 3.12173 -0.02737 0.00808 -3.14103 -3.11811 0.03106 -0.00530 -3.13932 -3.12855 0.01822 -0.00602 3.14075 3.13275 -0.00473 0.01179 -3.12570 -0.00517 3.13411 -3.13930 -0.00001 -0.00035 -3.13882 3.13368 -0.00478 3.04533 -1.15672 0.96673 1.02886 3.10999 -1.04974 -1.10889 0.97224 3.09569 -0.00044 3.14100 -3.13971 0.00173 0.00323 -3.13821 -3.14151 0.00024 -0.00379 -3.13819 3.13252 -0.00187 -0.00761 3.13831 3.12992 -0.00735 -3.13412 0.00029 0.00795 -3.14083 3.13989 -0.00603 -0.00218 3.13509 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 3.68260 3.13852 3.03705 3.41177 2.60200 2.77100 2.32619 2.32629 2.75867 2.64751 2.64375 2.64084 2.64164 2.62912 2.04955 2.63311 2.04595 2.86169 2.05916 2.06396 2.63762 2.04846 2.63520 2.04877 2.61547 2.04574 2.62106 2.04153 2.04919 2.63835 2.63397 2.04322 2.04309 2.06773 2.06434 2.06481 1.88163 2.04361 2.07306 1.84762 1.82124 1.77355 2.23003 2.16734 2.14612 2.06813 2.06894 2.06466 2.11697 2.10120 2.01432 2.15407 2.11463 2.08870 2.10216 2.09230 2.08534 2.10063 2.09719 1.95043 1.80730 1.89302 1.95089 1.95592 1.89951 2.09531 2.08944 2.09842 2.09829 2.08773 2.09716 2.09008 2.08026 2.11284 2.08023 2.10936 2.09359 2.09750 2.09265 2.09304 2.07933 2.07875 2.12511 2.07406 2.10649 2.10261 2.08221 2.09984 2.10112 1.89863 1.94807 1.93633 1.88737 1.89110 1.90087 2.98371 -1.09946 0.76427 0.65200 -1.44524 2.93990 -1.25081 1.86259 0.84438 -2.32540 2.76272 -0.40706 -2.64316 0.51797 1.34334 -2.83729 -0.82139 0.00292 -3.13914 -3.13930 0.00183 3.12174 -0.02736 0.00807 -3.14103 -3.11812 0.03104 -0.00530 -3.13933 -3.12855 0.01822 -0.00602 3.14076 3.13276 -0.00473 0.01179 -3.12570 -0.00517 3.13411 -3.13930 -0.00001 -0.00036 -3.13882 3.13368 -0.00478 3.04534 -1.15672 0.96674 1.02887 3.11000 -1.04973 -1.10888 0.97225 3.09571 -0.00044 3.14100 -3.13972 0.00172 0.00323 -3.13821 -3.14151 0.00024 -0.00380 -3.13819 3.13252 -0.00188 -0.00761 3.13831 3.12992 -0.00735 -3.13411 0.00029 0.00795 -3.14083 3.13989 -0.00603 -0.00218 3.13509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000182 0.000047 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.559916e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9487 1.6608 1.6071 1.8054 1.3769 1.4663 1.231 1.231 1.4598 1.401 1.399 1.3975 1.3979 1.3913 1.0846 1.3934 1.0827 1.5143 1.0897 1.0922 1.3958 1.084 1.3945 1.0842 1.384 1.0826 1.387 1.0803 1.0844 1.3962 1.3938 1.0812 1.0812 1.0942 1.0924 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 107.8097 117.0903 118.7775 105.8602 104.3496 101.6171 127.7715 124.1803 122.9632 118.4954 118.5414 118.2969 121.2931 120.3902 115.4122 123.419 121.1591 119.6734 120.4453 119.88 119.4813 120.357 120.1603 111.751 103.5512 108.4621 111.778 112.066 108.8337 120.0527 119.7163 120.2309 120.223 119.6182 120.1585 119.7525 119.1899 121.0569 119.1882 120.8573 119.954 120.178 119.8999 119.9221 119.1368 119.1034 121.7598 118.8346 120.6931 120.4709 119.3019 120.3121 120.3856 108.7834 111.6159 110.9431 108.1387 108.3521 108.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 170.9548 -62.9935 43.7903 37.3532 -82.8101 168.4399 -71.6663 106.7178 48.3799 -133.236 158.2922 -23.3237 -151.4447 29.6749 76.9697 -162.5626 -47.0599 0.1712 -179.8552 -179.8645 0.1092 178.8619 -1.5684 0.4627 -179.9676 -178.6544 1.7795 -0.3039 -179.87 -179.2527 1.0441 -0.3448 179.952 179.4936 -0.2712 0.6754 -179.0894 -0.2964 179.5714 -179.8686 -0.0008 -0.0202 -179.8409 179.5467 -0.274 174.4845 -66.2753 55.3895 58.9491 178.1893 -60.1459 -63.5349 55.7053 177.3701 -0.0252 179.966 -179.8924 0.0989 0.1851 -179.8062 -179.9952 0.0135 -0.2172 -179.805 179.4804 -0.1074 -0.4358 179.8117 179.3311 -0.4213 -179.5718 0.0169 0.4553 -179.956 179.9023 -0.3454 -0.1248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0412716540 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0471,1.8258,-1.5573;1.7228,1.0562,-.3979;.241,1.2265,-1.0934;1.5666,1.6963,1.0587;-4.5579,-2.5447,.1172;-4.9845,-.9642,1.4842;-4.3046,-1.4782,.6268;1.8438,-.6974,-.0311;-.8673,.5599,-.6494;2.493,-1.5247,-.9438;1.2414,-1.2464,1.1014;1.9233,3.0594,1.3644;2.5354,-2.8938,-.7291;1.2861,-2.6161,1.3072;-1.2073,-.6487,-1.2444;-1.6502,1.1048,.3592;1.9294,-3.4401,.3933;-3.1153,-.7733,.1834;-2.339,-1.3224,-.828;-2.7854,.4359,.7776;.9301,4.0622,.8331;2.9683,-1.103,-1.8206;.7326,-.6218,1.8236;1.9667,3.0952,2.4519;2.9258,3.2604,.9816;3.0433,-3.5325,-1.4397;.8165,-3.0397,2.1851;-.5906,-1.0601,-2.0324;-1.3894,2.0535,.8069;1.961,-4.5093,.5588;-2.6007,-2.2618,-1.293;-3.3955,.8642,1.5596;1.236,5.0593,1.1527;.89,4.0662,-.2565;-.0727,3.885,1.2215; 0.000000 1.921007 0.000000 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5.874693 5.864693 5.019359 0.000000 3.666455 2.881957 2.820376 4.291051 6.812335 7.012115 6.298451 2.163102 3.163965 1.084577 3.413795 5.563460 2.148346 3.878078 3.518775 3.937672 3.396494 5.039385 4.489611 4.820026 5.996769 0.000000 4.298754 2.947688 4.216154 2.516271 8.510683 7.553399 7.474530 2.158792 4.559804 3.411731 1.082669 3.720991 3.880170 2.151640 5.851221 4.115649 3.398494 6.302529 6.620647 5.145998 4.908036 4.310408 0.000000 4.391526 3.530654 4.357018 2.021460 9.127980 8.206274 8.096619 4.576881 4.912089 5.913518 4.492497 1.089659 6.937219 5.780865 6.237674 4.574398 6.881181 6.868340 7.110538 5.707644 2.169107 6.309238 3.682663 0.000000 2.988559 2.887230 3.820174 2.087439 9.494865 8.948271 8.602970 4.371648 4.806025 5.572957 4.692345 1.092199 6.770837 6.070704 6.009487 4.976178 6.981494 7.234498 7.132248 6.287265 2.174591 5.748601 4.123715 1.774445 0.000000 5.799819 4.906472 5.072171 6.000410 7.355213 7.380988 6.872999 3.396446 5.015142 2.146125 3.881505 7.428438 1.083996 3.401686 5.258246 5.300953 2.155639 5.967507 5.741246 5.772870 8.039694 2.468931 4.964157 7.947023 7.699816 0.000000 6.216921 4.946951 5.963677 4.897930 8.955106 7.904695 7.970256 3.394043 5.997420 3.877668 2.147115 6.177902 3.401560 1.084163 7.037106 5.441197 2.153858 7.071649 7.528093 6.055168 7.271188 4.962240 2.473161 6.085213 6.581515 4.298277 0.000000 4.947058 4.104905 2.534049 5.089329 4.791748 5.675612 4.611756 4.620734 2.144880 4.255365 5.865697 5.822071 5.277343 6.640327 1.082558 3.406025 6.389729 3.386298 2.152540 3.879684 5.324603 3.496217 6.412342 6.725276 6.216415 5.431583 7.640996 0.000000 4.856223 2.946134 2.719418 2.441424 5.667352 4.772718 4.599904 3.058652 2.161110 3.867919 3.309559 3.413240 4.695483 4.251560 3.415267 1.080334 4.857970 3.381362 3.887902 2.141787 3.491719 4.238098 3.290769 3.697448 4.342476 5.525968 4.846907 4.297257 0.000000 6.802520 5.672996 6.289602 6.231299 8.425706 7.819184 7.692181 3.868238 6.176733 3.395726 3.398322 7.670804 2.152446 2.151531 6.799665 5.930518 1.084382 6.922986 7.157579 6.329051 8.552847 4.290072 4.292446 7.862664 8.029812 2.482099 2.480082 7.252613 5.772842 0.000000 7.246415 6.011919 4.491758 6.650938 2.428459 3.900202 2.677317 6.107081 3.392120 5.647378 7.075190 7.431954 6.256276 7.566694 2.147633 3.888762 7.197578 2.156219 1.081223 3.413794 6.781438 5.122123 7.643990 8.138402 8.076882 6.252023 8.444014 2.494425 4.969044 7.850358 0.000000 7.162713 5.265459 4.581170 4.907019 3.895639 2.424862 2.672836 5.001116 3.387285 5.333675 5.127347 5.726994 5.745198 5.557668 3.878539 2.146248 5.849763 2.153175 3.413505 1.081157 5.452115 5.629982 5.275656 5.872342 6.724107 6.307559 6.003337 4.960824 2.472103 6.478486 4.301428 0.000000 4.903247 4.382005 4.419170 3.397805 8.837703 8.281077 7.989320 5.921441 4.936791 7.011830 6.315239 2.134851 8.244866 7.665781 5.931610 4.945232 8.530853 6.790265 6.793550 5.954680 1.094198 7.048187 5.761336 2.484528 2.519470 9.113818 8.167291 6.247257 4.494935 9.573283 7.667324 6.315063 0.000000 3.728405 3.176001 2.831262 2.797436 7.731830 7.502046 6.993421 4.836388 3.494114 5.707613 5.569366 2.169193 7.021496 6.911780 4.380964 3.905501 7.542816 5.669907 5.408176 5.033219 1.092403 5.559460 5.303614 3.081694 2.512533 7.783610 7.608095 4.562752 3.739956 8.609899 6.239407 5.656581 1.770552 0.000000 4.895885 3.719028 3.460495 2.703988 7.213695 6.536763 6.294999 4.961439 3.565625 5.975076 5.345112 2.161020 7.114681 6.599114 4.622079 3.300268 7.385037 5.124756 5.311994 4.214011 1.092651 6.072967 4.920281 2.523793 3.080546 7.959452 7.127848 5.175128 2.890522 8.388781 6.255316 4.543587 1.773140 1.777911 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5008,-.9371,-1.4487;-2.007,-.4597,-.2919;-.6145,-1.0195,-1.0033;-2.0126,-1.0635,1.1975;5.5569,-.0785,-.6953;5.0658,.1891,1.3944;4.7451,-.0468,.2295;-1.6767,1.2867,.0251;.6856,-.7623,-.6298;-1.1458,2.0616,-1.0145;-1.9714,1.8691,1.2625;-2.4755,-2.4126,1.5377;-.9025,3.4159,-.809;-1.7271,3.2271,1.4568;1.6253,-.8012,-1.6634;1.0707,-.5014,.6884;-1.1925,3.9987,.4257;3.3388,-.2996,-.0692;2.9616,-.5713,-1.3857;2.4083,-.2638,.968;-1.4513,-3.4663,1.1716;-.9175,1.6111,-1.9743;-2.3797,1.2694,2.0661;-2.6375,-2.3631,2.6141;-3.4347,-2.5839,1.0443;-.4853,4.0146,-1.6106;-1.9523,3.6801,2.4157;1.292,-1.007,-2.6726;.3421,-.4869,1.486;-1.0013,5.0544,.5833;3.7011,-.5946,-2.1742;2.7258,-.057,1.9806;-1.8005,-4.438,1.5337;-1.3143,-3.5356,.09;-.4866,-3.2519,1.6377; 0.3661933 0.1761419 0.1453070 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 35 MxSgA2= 35. 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= 562 RedAO= T EigKep= 1.30D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 7.67D-07 NBFU= 561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 35 MxSgA2= 35. 1 -9.79725931e-01 2.06289915e-01 1.02915378e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 15 8 8 8 8 7 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 0.010438943 0.006754067 -0.009195910 0.001535259 -0.005703940 0.001483084 0.002150107 0.006598929 -0.005817497 -0.003250679 -0.005565258 0.004367705 -0.007620864 -0.027846500 -0.012399207 -0.018592646 0.012132253 0.022373336 0.016387810 0.009814103 -0.006336640 0.000365328 0.000855225 0.000623425 -0.007342521 -0.003731812 0.002081324 0.002735564 0.000480072 -0.004897100 -0.002611277 0.002428746 0.004609419 0.003769323 0.009985991 0.005189915 0.002009922 -0.002518508 -0.003366105 -0.001755352 -0.001878975 0.003773294 0.000967191 -0.002760411 -0.004801310 -0.000833891 0.005219543 0.002264146 0.000072445 -0.005116928 0.001131500 0.003805532 0.001883045 -0.001325919 0.001003328 -0.004250026 -0.003976251 -0.000914450 0.004463072 0.004227081 -0.002528691 0.002999501 -0.001551774 0.000050133 0.000199118 -0.000402184 0.000105049 0.001857811 -0.000458307 -0.000361005 -0.001342320 0.001240128 0.000681833 -0.000804909 -0.000555055 0.000722206 -0.000852647 -0.000977241 -0.000690631 -0.000608623 0.001247275 0.001387613 0.000965403 0.000124846 0.001814565 -0.000241087 -0.000529270 0.000033645 -0.001517384 0.000238553 -0.001740092 -0.000624496 0.001049996 -0.001656508 -0.001434737 0.000296614 0.001070429 0.002193348 0.000958619 0.000023661 -0.000996979 -0.001496740 -0.001231280 -0.001034688 0.000806249 0.027846500 0.005669744 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1637.43036904638 -1637.43037117500 -0.000002128620 -1637.43037117103 0.000000003974 -1637.43037120641 -0.000000035385 -1637.43037120720 -0.000000000789 -1637.43037120733 -0.000000000133 -1637.43037120727 0.000000000068 -1637.43037120735 -0.000000000086 -1637.43037120739 -0.000000000038 -1637.43037120744 -0.000000000052 -1637.43037120739 0.000000000057 -1637.43037121 11 1.632693807625e+03 -7.792516573493e+03 2.552608433658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 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) PT386324.700S 2024-09-17T23:31:31.000 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 S P O O O O N 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 -0.358937 0.011382 0.060461 0.043672 -0.072876 -0.076336 -0.168275 0.096170 -0.036766 -0.107752 0.073916 -0.172731 -0.302906 -0.437975 0.058938 -0.110522 -0.153557 0.298385 -0.328360 -0.316506 -0.490847 0.187728 0.178318 0.185758 0.194014 0.165151 0.164363 0.183114 0.182360 0.166474 0.186590 0.185858 0.167476 0.185780 0.158437 -0.00000 -88.81522 -77.19335 -19.18258 -19.17213 -19.17207 -19.16641 -14.56706 -10.27267 -10.24355 -10.23474 -10.20914 -10.20848 -10.20472 -10.19891 -10.19781 -10.19486 -10.19418 -10.18859 -10.18664 -10.18640 -10.16304 -7.90313 -6.67639 -5.86760 -5.85981 -5.85958 -4.83980 -4.83778 -4.83529 -1.24790 -1.10009 -1.07194 -1.05881 -0.90009 -0.87640 -0.82330 -0.79395 -0.78269 -0.76532 -0.76102 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0.93572 0.94439 0.95904 0.96827 0.97483 0.98056 0.99096 1.00535 1.02191 1.02804 1.03439 1.03719 1.04890 1.05334 1.05874 1.06715 1.07132 1.08023 1.08759 1.09316 1.10187 1.11084 1.13328 1.13528 1.14133 1.16056 1.16774 1.17096 1.18101 1.19528 1.19883 1.20802 1.21950 1.22613 1.24537 1.24578 1.26610 1.29214 1.29616 1.30820 1.31866 1.34580 1.35794 1.38105 1.39748 1.40554 1.43052 1.46192 1.47199 1.49182 1.50897 1.51625 1.52339 1.52672 1.53068 1.54260 1.55190 1.56100 1.56355 1.56806 1.57134 1.57811 1.58659 1.59101 1.59941 1.60755 1.62015 1.63030 1.64233 1.64741 1.66265 1.66743 1.67052 1.68788 1.69255 1.70657 1.71261 1.72797 1.73291 1.74530 1.75775 1.76903 1.77667 1.77758 1.78224 1.78699 1.79689 1.82472 1.83094 1.83636 1.84617 1.84789 1.86943 1.87667 1.89144 1.90706 1.91053 1.91671 1.91859 1.92905 1.93346 1.94631 1.95074 1.95754 1.97107 1.98503 1.99432 1.99981 2.01615 2.02303 2.03044 2.03941 2.04367 2.05578 2.07373 2.07648 2.09102 2.09993 2.10518 2.12644 2.13294 2.14163 2.20020 2.21187 2.25386 2.27522 2.28574 2.28832 2.30794 2.31763 2.32577 2.33139 2.34565 2.40062 2.40733 2.41850 2.42482 2.43810 2.47363 2.47830 2.49343 2.50662 2.52619 2.52688 2.58837 2.60891 2.62265 2.62958 2.63994 2.65383 2.65996 2.67183 2.67984 2.68816 2.70240 2.71817 2.72380 2.73548 2.74303 2.74878 2.75560 2.76274 2.76969 2.77218 2.77622 2.78381 2.79316 2.79906 2.81058 2.81770 2.82374 2.83766 2.84351 2.84995 2.85276 2.86372 2.86968 2.87663 2.87829 2.88564 2.90215 2.90972 2.93037 2.93687 2.95347 2.95755 2.96404 2.99094 3.06497 3.07629 3.08194 3.10140 3.11339 3.11752 3.15899 3.19546 3.20303 3.24112 3.26313 3.29795 3.30474 3.32741 3.34771 3.35435 3.37919 3.38995 3.43396 3.45879 3.49650 3.51801 3.53724 3.54718 3.62220 3.62762 3.64458 3.67890 3.76435 3.79918 3.81434 3.81496 3.82117 3.83334 3.84419 3.96954 4.00021 4.00366 4.03841 4.13823 4.14942 4.15578 4.16391 4.19018 4.23584 4.52044 4.72305 4.82972 4.83639 4.97500 5.00274 5.09137 5.09982 5.11087 5.11850 5.15926 5.25816 5.48307 5.65404 5.75294 6.23990 7.21382 7.98896 13.99998 14.06291 14.12586 17.37436 17.39050 17.52531 23.59289 23.60263 23.85711 23.91396 23.93955 23.94998 23.97115 23.98849 24.02301 24.05560 24.08559 24.10210 24.17460 24.18199 35.38976 49.88353 49.92020 49.96255 49.98881 163.35473 189.18770 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 S P O O O O N 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 -0.240415 0.015138 -0.037985 -0.038589 -0.078128 -0.083504 -0.175175 2.107341 0.069779 -1.197661 -0.618643 -0.143819 -0.338824 -0.306939 -0.131344 -0.229694 -0.197486 0.134757 -0.096448 -0.405712 -0.535381 0.188004 0.183697 0.191891 0.193816 0.167220 0.167610 0.178085 0.195690 0.168882 0.189739 0.189010 0.174293 0.173540 0.167256 -0.00000 -1.39612232e+00 2.80757087e-01 1.12146821e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5486 0.7136 2.8505 4.6073 -197.0344 -118.5104 -129.8286 -3.2218 -21.1073 -5.9627 -48.5766 29.9474 18.6292 -3.2218 -21.1073 -5.9627 -207.6712 28.4663 13.5417 -10.7756 -24.5658 20.1378 5.6794 1.1384 27.9710 10.3180 -8224.9649 -2496.6867 -1102.6192 -14.6168 -249.7404 50.6759 -34.7718 -116.0309 -8.6221 -1489.2699 -1282.9839 -611.3985 -42.0551 -85.7728 -18.7086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1637.4303712 2.345E-9 3.274E-6 -32.7880046,18.97717,13.8108346,-15.7644294,12.7338943,6.6311566 C01 [X(C14H14N1O4P1S1)] 1.3322612 0.2597744 1.2013619 -0.000000600 0.000005563 0.000002085 -0.000002261 0.000002189 0.000002124 0.000002489 0.000004514 0.000000366 -0.000000141 -0.000002948 0.000003675 0.000002702 -0.000000043 -0.000001264 0.000001865 -0.000004868 -0.000003873 -0.000002284 -0.000003660 -0.000001609 0.000000326 0.000000200 -0.000003976 -0.000003313 -0.000000415 0.000002381 0.000001127 0.000003520 -0.000002458 0.000000186 -0.000000260 -0.000000953 -0.000002403 0.000002125 0.000004669 0.000001639 0.000001728 -0.000006169 0.000001733 -0.000002189 -0.000005081 0.000001473 0.000003504 0.000000395 -0.000000076 -0.000000253 -0.000000237 0.000002370 -0.000000278 -0.000006804 0.000000409 -0.000001289 -0.000001797 -0.000000878 0.000001269 0.000000012 0.000000139 -0.000002867 0.000000097 -0.000000808 -0.000001579 0.000008049 0.000000956 0.000004561 -0.000003170 0.000000925 -0.000003316 -0.000000593 -0.000002216 -0.000003393 0.000006288 -0.000002074 0.000000691 0.000006994 0.000002529 0.000003298 -0.000007748 0.000001926 -0.000003617 -0.000005318 -0.000000602 0.000004871 0.000000569 -0.000000212 -0.000003150 0.000001219 0.000002554 -0.000000885 -0.000008944 0.000000271 0.000002949 -0.000001292 0.000000434 -0.000004589 -0.000000724 -0.000002781 -0.000000803 0.000009250 -0.000002773 0.000001240 0.000007375 -0.000002629 -0.000001819 0.000006463 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3037,1.6391,-1.4561;1.9026,.9406,-.2957;.4703,1.0038,-1.1341;1.6385,1.7209,1.0843;-5.2489,-1.5079,-.9132;-4.8644,-1.3467,1.2095;-4.5291,-1.1943,.0348;2.015,-.7703,.2697;-.7425,.4605,-.7738;1.7841,-1.7933,-.6592;2.3568,-1.078,1.591;1.7074,3.178,1.233;1.8866,-3.1221,-.26;2.4601,-2.412,1.9797;-1.5792,.1045,-1.8351;-1.1449,.2879,.5537;2.2241,-3.4319,1.0584;-3.2185,-.6165,-.2471;-2.8267,-.4355,-1.5749;-2.3918,-.2596,.8169;.475,3.858,.6743;1.5196,-1.5558,-1.6839;2.533,-.287,2.309;1.7949,3.3209,2.3096;2.6235,3.5315,.7547;1.7013,-3.9142,-.9765;2.7223,-2.653,3.0037;-1.2356,.2527,-2.8509;-.5,.5783,1.3704;2.3028,-4.4685,1.367;-3.485,-.7192,-2.3843;-2.7201,-.404,1.8368;.5311,4.9277,.8976;.4068,3.74,-.4096;-.433,3.4582,1.1319; Gaussian 16 GINC-DEPAZ11 ALCAMI Optimization EPN CONF61 octanol EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3037,1.6391,-1.4561;1.9026,.9406,-.2957;.4703,1.0038,-1.1341;1.6385,1.7209,1.0843;-5.2489,-1.5079,-.9132;-4.8644,-1.3467,1.2095;-4.5291,-1.1943,.0348;2.015,-.7703,.2697;-.7425,.4605,-.7738;1.7841,-1.7933,-.6592;2.3568,-1.078,1.591;1.7074,3.178,1.233;1.8866,-3.1221,-.26;2.4601,-2.412,1.9797;-1.5792,.1045,-1.8351;-1.1449,.2879,.5537;2.2241,-3.4319,1.0584;-3.2185,-.6165,-.2471;-2.8267,-.4355,-1.5749;-2.3918,-.2596,.8169;.475,3.858,.6743;1.5196,-1.5558,-1.6839;2.533,-.287,2.309;1.7949,3.3209,2.3096;2.6235,3.5315,.7547;1.7013,-3.9142,-.9765;2.7223,-2.653,3.0037;-1.2356,.2527,-2.8509;-.5,.5783,1.3704;2.3028,-4.4685,1.367;-3.485,-.7192,-2.3843;-2.7201,-.404,1.8368;.5311,4.9277,.8976;.4068,3.74,-.4096;-.433,3.4582,1.1319; Optimization EPN CONF61 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 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 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 1 0 0 0 0 2 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 13.6000000 12.9400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9487 1.6608 1.6071 1.8054 1.3769 1.4663 1.231 1.231 1.4598 1.401 1.399 1.3975 1.3979 1.3913 1.0846 1.3934 1.0827 1.5143 1.0897 1.0922 1.3958 1.084 1.3945 1.0842 1.384 1.0826 1.387 1.0803 1.0844 1.3962 1.3938 1.0812 1.0812 1.0942 1.0924 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 107.8097 117.0903 118.7775 105.8602 104.3496 101.6171 127.7715 124.1803 122.9632 118.4954 118.5414 118.2969 121.2931 120.3902 115.4122 123.419 121.1591 119.6734 120.4453 119.88 119.4813 120.357 120.1603 111.751 103.5512 108.4621 111.778 112.066 108.8337 120.0527 119.7163 120.2309 120.223 119.6182 120.1585 119.7525 119.1899 121.0569 119.1882 120.8573 119.954 120.178 119.8999 119.9221 119.1368 119.1034 121.7598 118.8346 120.6931 120.4709 119.3019 120.3121 120.3856 108.7834 111.6159 110.9431 108.1387 108.3521 108.912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 32 170.9548 -62.9935 43.7903 37.3532 -82.8101 168.4399 -71.6663 106.7178 48.3799 -133.236 158.2922 -23.3237 -151.4447 29.6749 76.9697 -162.5626 -47.0599 0.1712 -179.8552 -179.8645 0.1092 178.8619 -1.5684 0.4627 -179.9676 -178.6544 1.7795 -0.3039 -179.87 -179.2527 1.0441 -0.3448 179.952 179.4936 -0.2712 0.6754 -179.0894 -0.2964 179.5714 -179.8686 -0.0008 -0.0202 -179.8409 179.5467 -0.274 174.4845 -66.2753 55.3895 58.9491 178.1893 -60.1459 -63.5349 55.7053 177.3701 -0.0252 179.966 -179.8924 0.0989 0.1851 -179.8062 -179.9952 0.0135 -0.2172 -179.805 179.4804 -0.1074 -0.4358 179.8117 179.3311 -0.4213 -179.5718 0.0169 0.4553 -179.956 179.9023 -0.3454 -0.1248 179.6275 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00153 0.00261 0.00275 0.00479 0.00983 0.01223 0.01485 0.01658 0.01672 0.01743 0.01755 0.01944 0.02033 0.02088 0.02246 0.02331 0.02350 0.02517 0.02713 0.02783 0.02832 0.02870 0.02967 0.03176 0.04319 0.04461 0.04521 0.06115 0.07979 0.09332 0.10207 0.10842 0.10910 0.11086 0.11273 0.11419 0.11504 0.11891 0.11977 0.12229 0.12285 0.12340 0.12552 0.12794 0.13275 0.14842 0.15633 0.16002 0.16553 0.17014 0.17428 0.17722 0.17983 0.18374 0.18687 0.19342 0.20049 0.22474 0.23673 0.24038 0.24488 0.25141 0.26521 0.27184 0.28018 0.28435 0.31525 0.32122 0.33460 0.33555 0.33686 0.34304 0.34914 0.35292 0.35475 0.35630 0.35701 0.35805 0.35840 0.36196 0.36330 0.36547 0.37762 0.38485 0.39064 0.40803 0.41181 0.42112 0.43703 0.45939 0.46102 0.46405 0.46954 0.49971 0.50297 0.52552 0.52691 0.74001 Angle between quadratic step and forces= 79.26 degrees. 1 2 0.00007745 0.00000000 0.00000000 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 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 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 3.68259 3.13852 3.03705 3.41177 2.60200 2.77099 2.32620 2.32629 2.75868 2.64751 2.64375 2.64084 2.64164 2.62912 2.04955 2.63311 2.04595 2.86170 2.05916 2.06396 2.63762 2.04846 2.63520 2.04877 2.61546 2.04574 2.62106 2.04153 2.04919 2.63835 2.63397 2.04322 2.04309 2.06773 2.06434 2.06481 1.88163 2.04361 2.07306 1.84761 1.82124 1.77355 2.23003 2.16735 2.14611 2.06813 2.06894 2.06467 2.11696 2.10120 2.01432 2.15407 2.11463 2.08869 2.10217 2.09230 2.08534 2.10063 2.09719 1.95042 1.80731 1.89302 1.95089 1.95592 1.89951 2.09531 2.08944 2.09842 2.09829 2.08773 2.09716 2.09008 2.08026 2.11284 2.08023 2.10936 2.09359 2.09750 2.09265 2.09304 2.07933 2.07875 2.12511 2.07406 2.10649 2.10261 2.08221 2.09984 2.10112 1.89863 1.94807 1.93632 1.88738 1.89110 1.90087 2.98372 -1.09944 0.76428 0.65194 -1.44531 2.93983 -1.25081 1.86258 0.84439 -2.32541 2.76272 -0.40707 -2.64321 0.51793 1.34337 -2.83725 -0.82135 0.00299 -3.13906 -3.13923 0.00191 3.12173 -0.02737 0.00808 -3.14103 -3.11811 0.03106 -0.00530 -3.13932 -3.12855 0.01822 -0.00602 3.14075 3.13275 -0.00473 0.01179 -3.12570 -0.00517 3.13411 -3.13930 -0.00001 -0.00035 -3.13882 3.13368 -0.00478 3.04533 -1.15672 0.96673 1.02886 3.10999 -1.04974 -1.10889 0.97224 3.09569 -0.00044 3.14100 -3.13971 0.00173 0.00323 -3.13821 -3.14151 0.00024 -0.00379 -3.13819 3.13252 -0.00187 -0.00761 3.13831 3.12992 -0.00735 -3.13412 0.00029 0.00795 -3.14083 3.13989 -0.00603 -0.00218 3.13509 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 -0.00001 -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 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00005 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00003 0.00005 0.00003 0.00005 0.00003 0.00005 0.00009 0.00009 -0.00004 -0.00004 -0.00004 -0.00018 -0.00018 -0.00019 -0.00019 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00005 -0.00005 -0.00005 0.00004 0.00004 0.00004 0.00003 0.00005 0.00003 0.00005 0.00003 0.00005 0.00009 0.00009 -0.00004 -0.00004 -0.00004 -0.00018 -0.00018 -0.00019 -0.00019 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00004 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 3.68260 3.13852 3.03705 3.41177 2.60201 2.77100 2.32619 2.32629 2.75868 2.64751 2.64375 2.64084 2.64164 2.62912 2.04955 2.63311 2.04595 2.86169 2.05916 2.06396 2.63762 2.04846 2.63520 2.04877 2.61547 2.04574 2.62106 2.04153 2.04919 2.63835 2.63397 2.04322 2.04309 2.06774 2.06434 2.06481 1.88163 2.04361 2.07306 1.84761 1.82124 1.77355 2.23002 2.16735 2.14612 2.06813 2.06894 2.06467 2.11697 2.10120 2.01432 2.15407 2.11463 2.08870 2.10217 2.09230 2.08534 2.10063 2.09719 1.95043 1.80730 1.89302 1.95089 1.95592 1.89951 2.09531 2.08944 2.09843 2.09829 2.08773 2.09716 2.09007 2.08026 2.11284 2.08023 2.10936 2.09359 2.09750 2.09265 2.09304 2.07933 2.07875 2.12511 2.07406 2.10649 2.10262 2.08221 2.09984 2.10113 1.89862 1.94807 1.93633 1.88737 1.89110 1.90087 2.98367 -1.09950 0.76423 0.65197 -1.44527 2.93987 -1.25078 1.86263 0.84441 -2.32536 2.76275 -0.40702 -2.64312 0.51802 1.34334 -2.83729 -0.82139 0.00280 -3.13925 -3.13941 0.00172 3.12175 -0.02735 0.00808 -3.14102 -3.11813 0.03103 -0.00530 -3.13933 -3.12854 0.01823 -0.00602 3.14076 3.13276 -0.00474 0.01180 -3.12570 -0.00517 3.13412 -3.13930 -0.00001 -0.00036 -3.13882 3.13369 -0.00477 3.04537 -1.15668 0.96677 1.02891 3.11004 -1.04969 -1.10885 0.97229 3.09574 -0.00044 3.14099 -3.13972 0.00172 0.00324 -3.13820 -3.14150 0.00024 -0.00380 -3.13819 3.13251 -0.00188 -0.00762 3.13830 3.12992 -0.00734 -3.13411 0.00029 0.00796 -3.14083 3.13989 -0.00604 -0.00218 3.13508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000507 0.000077 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.734282e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9487 1.6608 1.6071 1.8054 1.3769 1.4663 1.231 1.231 1.4598 1.401 1.399 1.3975 1.3979 1.3913 1.0846 1.3934 1.0827 1.5143 1.0897 1.0922 1.3958 1.084 1.3945 1.0842 1.384 1.0826 1.387 1.0803 1.0844 1.3962 1.3938 1.0812 1.0812 1.0942 1.0924 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 107.8097 117.0903 118.7775 105.8602 104.3496 101.6171 127.7715 124.1803 122.9632 118.4954 118.5414 118.2969 121.2931 120.3902 115.4122 123.419 121.1591 119.6734 120.4453 119.88 119.4813 120.357 120.1603 111.751 103.5512 108.4621 111.778 112.066 108.8337 120.0527 119.7163 120.2309 120.223 119.6182 120.1585 119.7525 119.1899 121.0569 119.1882 120.8573 119.954 120.178 119.8999 119.9221 119.1368 119.1034 121.7598 118.8346 120.6931 120.4709 119.3019 120.3121 120.3856 108.7834 111.6159 110.9431 108.1387 108.3521 108.912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 170.9548 -62.9935 43.7903 37.3532 -82.8101 168.4399 -71.6663 106.7178 48.3799 -133.236 158.2922 -23.3237 -151.4447 29.6749 76.9697 -162.5626 -47.0599 0.1712 -179.8552 -179.8645 0.1092 178.8619 -1.5684 0.4627 -179.9676 -178.6544 1.7795 -0.3039 -179.87 -179.2527 1.0441 -0.3448 179.952 179.4936 -0.2712 0.6754 -179.0894 -0.2964 179.5714 -179.8686 -0.0008 -0.0202 -179.8409 179.5467 -0.274 174.4845 -66.2753 55.3895 58.9491 178.1893 -60.1459 -63.5349 55.7053 177.3701 -0.0252 179.966 -179.8924 0.0989 0.1851 -179.8062 -179.9952 0.0135 -0.2172 -179.805 179.4804 -0.1074 -0.4358 179.8117 179.3311 -0.4213 -179.5718 0.0169 0.4553 -179.956 179.9023 -0.3454 -0.1248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 583 A 562 A 562 896 583 84 84 1969.8218914391 35 35 35 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 -0.0397483615 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.948744 0.000000 2.921609 1.660834 0.000000 3.038583 1.607137 2.607717 0.000000 9.129408 7.584191 6.250303 7.864526 0.000000 9.096052 7.299916 6.282958 7.191135 2.163262 0.000000 8.461930 6.784782 5.584949 6.902050 1.230970 1.231021 0.000000 3.231824 1.805430 2.739386 2.647839 7.396435 6.967132 6.561987 0.000000 4.269309 2.730512 1.376917 3.272650 4.919480 4.918213 4.210726 3.194965 0.000000 3.837463 2.760519 3.126534 3.925587 7.043326 6.920507 6.379366 1.401001 3.387706 0.000000 4.190946 2.800126 3.913933 2.933632 8.018866 7.236229 7.060473 1.399010 4.191075 2.429634 0.000000 3.485286 2.716788 3.443970 1.466343 8.657596 7.978803 7.710147 4.075727 4.173038 5.319793 4.320106 0.000000 5.109647 4.062936 4.448946 5.032235 7.344918 7.133585 6.705571 2.414192 4.473452 1.391268 2.797512 6.477124 0.000000 5.378497 4.090070 5.032213 4.307875 8.283436 7.441560 7.356246 2.411939 5.107884 2.793505 1.393381 5.689724 2.418600 0.000000 5.132419 3.897601 2.345269 4.635558 4.112958 4.708243 3.726301 4.256009 1.397473 4.036830 5.350529 5.446167 4.990386 6.099317 0.000000 5.065124 3.230272 2.443397 3.175219 4.713776 4.115370 3.730804 3.344426 1.397895 3.792282 3.899128 4.117005 4.634717 4.724312 2.434874 0.000000 5.762256 4.588669 5.249599 5.185999 7.964600 7.390406 7.187504 2.783859 5.225795 2.414288 2.417075 6.632380 1.395771 1.394489 5.945057 5.043981 0.000000 7.006318 5.352741 4.125392 5.552069 2.315393 2.315984 1.459829 5.261148 2.750910 5.155589 5.888541 6.391614 5.686865 6.358383 2.393469 2.399767 6.265196 0.000000 6.473052 5.088791 3.624333 5.626602 2.730365 3.568607 2.462737 5.191950 2.405865 4.892959 6.107684 6.442007 5.582282 6.670227 1.384044 2.807621 6.436071 1.396154 0.000000 6.419561 4.595660 3.687025 4.498542 3.565744 2.729361 2.460335 4.469898 2.401877 4.687121 4.880381 5.365978 5.259180 5.433824 2.797463 1.387006 5.606131 1.393836 2.437339 0.000000 4.178899 3.389694 3.378926 2.467622 8.004807 7.475590 7.139767 4.894528 3.888786 5.952248 5.361475 1.514345 7.182493 6.705107 4.960379 3.922325 7.506655 5.874693 5.864693 5.019359 0.000000 3.666455 2.881957 2.820376 4.291051 6.812335 7.012115 6.298451 2.163102 3.163965 1.084577 3.413795 5.563460 2.148346 3.878078 3.518775 3.937672 3.396494 5.039385 4.489611 4.820026 5.996769 0.000000 4.298754 2.947688 4.216154 2.516271 8.510683 7.553399 7.474530 2.158792 4.559804 3.411731 1.082669 3.720991 3.880170 2.151640 5.851221 4.115649 3.398494 6.302529 6.620647 5.145998 4.908036 4.310408 0.000000 4.391526 3.530654 4.357018 2.021460 9.127980 8.206274 8.096619 4.576881 4.912089 5.913518 4.492497 1.089659 6.937219 5.780865 6.237674 4.574398 6.881181 6.868340 7.110538 5.707644 2.169107 6.309238 3.682663 0.000000 2.988559 2.887230 3.820174 2.087439 9.494865 8.948271 8.602970 4.371648 4.806025 5.572957 4.692345 1.092199 6.770837 6.070704 6.009487 4.976178 6.981494 7.234498 7.132248 6.287265 2.174591 5.748601 4.123715 1.774445 0.000000 5.799819 4.906472 5.072171 6.000410 7.355213 7.380988 6.872999 3.396446 5.015142 2.146125 3.881505 7.428438 1.083996 3.401686 5.258246 5.300953 2.155639 5.967507 5.741246 5.772870 8.039694 2.468931 4.964157 7.947023 7.699816 0.000000 6.216921 4.946951 5.963677 4.897930 8.955106 7.904695 7.970256 3.394043 5.997420 3.877668 2.147115 6.177902 3.401560 1.084163 7.037106 5.441197 2.153858 7.071649 7.528093 6.055168 7.271188 4.962240 2.473161 6.085213 6.581515 4.298277 0.000000 4.947058 4.104905 2.534049 5.089329 4.791748 5.675612 4.611756 4.620734 2.144880 4.255365 5.865697 5.822071 5.277343 6.640327 1.082558 3.406025 6.389729 3.386298 2.152540 3.879684 5.324603 3.496217 6.412342 6.725276 6.216415 5.431583 7.640996 0.000000 4.856223 2.946134 2.719418 2.441424 5.667352 4.772718 4.599904 3.058652 2.161110 3.867919 3.309559 3.413240 4.695483 4.251560 3.415267 1.080334 4.857970 3.381362 3.887902 2.141787 3.491719 4.238098 3.290769 3.697448 4.342476 5.525968 4.846907 4.297257 0.000000 6.802520 5.672996 6.289602 6.231299 8.425706 7.819184 7.692181 3.868238 6.176733 3.395726 3.398322 7.670804 2.152446 2.151531 6.799665 5.930518 1.084382 6.922986 7.157579 6.329051 8.552847 4.290072 4.292446 7.862664 8.029812 2.482099 2.480082 7.252613 5.772842 0.000000 7.246415 6.011919 4.491758 6.650938 2.428459 3.900202 2.677317 6.107081 3.392120 5.647378 7.075190 7.431954 6.256276 7.566694 2.147633 3.888762 7.197578 2.156219 1.081223 3.413794 6.781438 5.122123 7.643990 8.138402 8.076882 6.252023 8.444014 2.494425 4.969044 7.850358 0.000000 7.162713 5.265459 4.581170 4.907019 3.895639 2.424862 2.672836 5.001116 3.387285 5.333675 5.127347 5.726994 5.745198 5.557668 3.878539 2.146248 5.849763 2.153175 3.413505 1.081157 5.452115 5.629982 5.275656 5.872342 6.724107 6.307559 6.003337 4.960824 2.472103 6.478486 4.301428 0.000000 4.903247 4.382005 4.419170 3.397805 8.837703 8.281077 7.989320 5.921441 4.936791 7.011830 6.315239 2.134851 8.244866 7.665781 5.931610 4.945232 8.530853 6.790265 6.793550 5.954680 1.094198 7.048187 5.761336 2.484528 2.519470 9.113818 8.167291 6.247257 4.494935 9.573283 7.667324 6.315063 0.000000 3.728405 3.176001 2.831262 2.797436 7.731830 7.502046 6.993421 4.836388 3.494114 5.707613 5.569366 2.169193 7.021496 6.911780 4.380964 3.905501 7.542816 5.669907 5.408176 5.033219 1.092403 5.559460 5.303614 3.081694 2.512533 7.783610 7.608095 4.562752 3.739956 8.609899 6.239407 5.656581 1.770552 0.000000 4.895885 3.719028 3.460495 2.703988 7.213695 6.536763 6.294999 4.961439 3.565625 5.975076 5.345112 2.161020 7.114681 6.599114 4.622079 3.300268 7.385037 5.124756 5.311994 4.214011 1.092651 6.072967 4.920281 2.523793 3.080546 7.959452 7.127848 5.175128 2.890522 8.388781 6.255316 4.543587 1.773140 1.777911 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5008,-.9371,-1.4487;-2.007,-.4597,-.2919;-.6145,-1.0195,-1.0033;-2.0126,-1.0635,1.1975;5.5569,-.0785,-.6953;5.0658,.1891,1.3944;4.7451,-.0468,.2295;-1.6767,1.2867,.0251;.6856,-.7623,-.6298;-1.1458,2.0616,-1.0145;-1.9714,1.8691,1.2625;-2.4755,-2.4126,1.5377;-.9025,3.4159,-.809;-1.7271,3.2271,1.4568;1.6253,-.8012,-1.6634;1.0707,-.5014,.6884;-1.1925,3.9987,.4257;3.3388,-.2996,-.0692;2.9616,-.5713,-1.3857;2.4083,-.2638,.968;-1.4513,-3.4663,1.1716;-.9175,1.6111,-1.9743;-2.3797,1.2694,2.0661;-2.6375,-2.3631,2.6141;-3.4347,-2.5839,1.0443;-.4853,4.0146,-1.6106;-1.9523,3.6801,2.4157;1.292,-1.007,-2.6726;.3421,-.4869,1.486;-1.0013,5.0544,.5833;3.7011,-.5946,-2.1742;2.7258,-.057,1.9806;-1.8005,-4.438,1.5337;-1.3143,-3.5356,.09;-.4866,-3.2519,1.6377; 0.3661933 0.1761419 0.1453070 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= 562 RedAO= T EigKep= 1.30D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 7.67D-07 NBFU= 561 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= 577 576 576 576 577 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.43037120760 -1637.43037120755 0.000000000054 -1637.43037121 2 1.632693807592e+03 -7.792516573509e+03 2.552608433707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10795 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 810000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.01D-14 1.00D-09 XBig12= 3.45D+02 7.75D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.01D-14 1.00D-09 XBig12= 9.07D+01 3.03D+00. 105 vectors produced by pass 2 Test12= 4.01D-14 1.00D-09 XBig12= 6.30D-01 6.58D-02. 105 vectors produced by pass 3 Test12= 4.01D-14 1.00D-09 XBig12= 3.26D-03 4.69D-03. 105 vectors produced by pass 4 Test12= 4.01D-14 1.00D-09 XBig12= 1.29D-05 3.25D-04. 98 vectors produced by pass 5 Test12= 4.01D-14 1.00D-09 XBig12= 2.86D-08 1.90D-05. 50 vectors produced by pass 6 Test12= 4.01D-14 1.00D-09 XBig12= 4.73D-11 7.06D-07. 7 vectors produced by pass 7 Test12= 4.01D-14 1.00D-09 XBig12= 6.01D-14 1.78D-08. 3 vectors produced by pass 8 Test12= 4.01D-14 1.00D-09 XBig12= 1.14D-16 1.88D-09. 1 vectors produced by pass 9 Test12= 4.01D-14 1.00D-09 XBig12= 1.05D-16 1.62D-09. 1 vectors produced by pass 10 Test12= 4.01D-14 1.00D-09 XBig12= 1.06D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 685 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 326.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.763 36.585 287.350 5.169 20.527 319.384 402.577 47.182 308.723 5.545 30.802 401.803 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67396.100S 2024-09-19T09:42:45.000 -88.81522 -77.19335 -19.18258 -19.17213 -19.17207 -19.16641 -14.56706 -10.27267 -10.24355 -10.23474 -10.20914 -10.20848 -10.20472 -10.19891 -10.19781 -10.19486 -10.19418 -10.18859 -10.18664 -10.18640 -10.16304 -7.90313 -6.67639 -5.86760 -5.85981 -5.85958 -4.83980 -4.83778 -4.83529 -1.24790 -1.10009 -1.07194 -1.05881 -0.90009 -0.87640 -0.82330 -0.79395 -0.78269 -0.76532 -0.76102 -0.74432 -0.70614 -0.66406 -0.64635 -0.62772 -0.61978 -0.61778 -0.58389 -0.57598 -0.55359 -0.55219 -0.53919 -0.53253 -0.50364 -0.49317 -0.48180 -0.47085 -0.46733 -0.45877 -0.45573 -0.44991 -0.44184 -0.43609 -0.43322 -0.41722 -0.40625 -0.39161 -0.38469 -0.38019 -0.37912 -0.36899 -0.36053 -0.35052 -0.33715 -0.33525 -0.33437 -0.32506 -0.31413 -0.28880 -0.28147 -0.27481 -0.27062 -0.25531 -0.24951 -0.11108 -0.05173 -0.03493 -0.02907 -0.01360 -0.00207 0.00777 0.01475 0.01763 0.02143 0.02594 0.03120 0.03576 0.03798 0.04120 0.04331 0.04951 0.05220 0.05777 0.05855 0.06299 0.06893 0.07376 0.07535 0.07811 0.07924 0.08978 0.09230 0.09422 0.09657 0.10033 0.10487 0.10708 0.11334 0.11407 0.11838 0.12061 0.12346 0.12722 0.13281 0.13367 0.13852 0.14023 0.14373 0.14687 0.14983 0.15200 0.15521 0.15907 0.16208 0.16418 0.16943 0.17127 0.17320 0.17803 0.17975 0.18341 0.18640 0.18774 0.19146 0.19257 0.20024 0.20182 0.20564 0.20837 0.21069 0.21265 0.21442 0.21712 0.21839 0.22102 0.22448 0.22618 0.23120 0.23184 0.23364 0.23822 0.24186 0.24426 0.24688 0.24990 0.25282 0.25829 0.25928 0.26275 0.26660 0.27047 0.27555 0.27631 0.27863 0.27936 0.28331 0.29415 0.29601 0.29686 0.29828 0.30524 0.30939 0.31333 0.31756 0.31916 0.32256 0.32601 0.33290 0.33476 0.34013 0.34302 0.34765 0.35344 0.35396 0.36083 0.36842 0.37128 0.38040 0.38654 0.38843 0.40095 0.40576 0.41781 0.42173 0.42482 0.42965 0.44673 0.45211 0.45365 0.46465 0.46668 0.47962 0.48826 0.49739 0.51010 0.51791 0.52345 0.53254 0.53331 0.54028 0.54732 0.55114 0.55478 0.56076 0.56518 0.57285 0.57701 0.58525 0.58898 0.59568 0.60926 0.61834 0.62063 0.62205 0.63174 0.63751 0.64321 0.65132 0.65349 0.66157 0.67271 0.67761 0.68482 0.68761 0.69209 0.69811 0.70465 0.70830 0.71366 0.71501 0.71657 0.72072 0.72957 0.73815 0.74123 0.75343 0.75871 0.76541 0.76947 0.77854 0.78424 0.79779 0.81472 0.82108 0.82298 0.82472 0.83060 0.83815 0.84200 0.84818 0.85660 0.86210 0.86401 0.87249 0.87415 0.88218 0.88682 0.89183 0.89829 0.90253 0.91095 0.92286 0.93273 0.93572 0.94439 0.95904 0.96827 0.97483 0.98056 0.99096 1.00535 1.02191 1.02804 1.03439 1.03719 1.04890 1.05334 1.05874 1.06715 1.07132 1.08023 1.08759 1.09316 1.10187 1.11084 1.13328 1.13528 1.14133 1.16056 1.16774 1.17096 1.18101 1.19528 1.19883 1.20802 1.21950 1.22613 1.24537 1.24578 1.26610 1.29214 1.29616 1.30820 1.31866 1.34580 1.35794 1.38105 1.39748 1.40554 1.43052 1.46192 1.47199 1.49182 1.50897 1.51625 1.52339 1.52672 1.53068 1.54260 1.55190 1.56100 1.56355 1.56806 1.57134 1.57811 1.58659 1.59101 1.59941 1.60755 1.62015 1.63030 1.64233 1.64741 1.66265 1.66743 1.67052 1.68788 1.69255 1.70657 1.71261 1.72797 1.73291 1.74530 1.75775 1.76903 1.77667 1.77758 1.78224 1.78699 1.79689 1.82472 1.83094 1.83636 1.84617 1.84789 1.86943 1.87667 1.89144 1.90706 1.91053 1.91671 1.91859 1.92905 1.93346 1.94631 1.95074 1.95754 1.97107 1.98503 1.99432 1.99981 2.01615 2.02303 2.03044 2.03941 2.04367 2.05578 2.07373 2.07648 2.09102 2.09993 2.10518 2.12644 2.13294 2.14163 2.20020 2.21187 2.25386 2.27522 2.28574 2.28832 2.30794 2.31763 2.32577 2.33139 2.34565 2.40062 2.40733 2.41850 2.42482 2.43810 2.47363 2.47830 2.49343 2.50662 2.52619 2.52688 2.58837 2.60891 2.62265 2.62958 2.63994 2.65383 2.65996 2.67183 2.67984 2.68816 2.70240 2.71817 2.72380 2.73548 2.74303 2.74878 2.75560 2.76274 2.76969 2.77218 2.77622 2.78381 2.79316 2.79906 2.81058 2.81770 2.82374 2.83766 2.84351 2.84995 2.85276 2.86372 2.86968 2.87663 2.87829 2.88564 2.90215 2.90972 2.93037 2.93687 2.95347 2.95755 2.96404 2.99094 3.06497 3.07629 3.08194 3.10140 3.11339 3.11752 3.15899 3.19546 3.20303 3.24112 3.26313 3.29795 3.30474 3.32741 3.34771 3.35435 3.37919 3.38995 3.43396 3.45879 3.49650 3.51801 3.53724 3.54718 3.62220 3.62762 3.64458 3.67890 3.76435 3.79918 3.81434 3.81496 3.82117 3.83334 3.84419 3.96954 4.00021 4.00366 4.03841 4.13823 4.14942 4.15578 4.16391 4.19018 4.23584 4.52044 4.72305 4.82972 4.83639 4.97500 5.00274 5.09137 5.09982 5.11087 5.11850 5.15926 5.25816 5.48307 5.65404 5.75294 6.23990 7.21382 7.98896 13.99998 14.06291 14.12586 17.37436 17.39050 17.52531 23.59289 23.60263 23.85711 23.91396 23.93955 23.94998 23.97115 23.98849 24.02301 24.05560 24.08559 24.10210 24.17460 24.18199 35.38976 49.88353 49.92020 49.96255 49.98881 163.35473 189.18770 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 S P O O O O N 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 -0.240415 0.015138 -0.037985 -0.038589 -0.078128 -0.083504 -0.175175 2.107341 0.069779 -1.197661 -0.618643 -0.143819 -0.338824 -0.306939 -0.131344 -0.229694 -0.197486 0.134757 -0.096448 -0.405712 -0.535381 0.188004 0.183697 0.191891 0.193816 0.167220 0.167610 0.178085 0.195690 0.168882 0.189739 0.189010 0.174293 0.173540 0.167256 -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 S P O O O O N C C C C C C C C C C C C C C -0.240415 0.015138 -0.037985 -0.038589 -0.078128 -0.083504 -0.175175 2.107341 0.069779 -1.009657 -0.434946 0.241888 -0.171604 -0.139329 0.046741 -0.034004 -0.028604 0.134757 0.093290 -0.216702 -0.020292 -0.00000 -1.39612234e+00 2.80757084e-01 1.12146822e+00 3.71762864e+02 3.65847878e+01 2.87350254e+02 5.16926443e+00 2.05268758e+01 3.19384023e+02 -8.5881 -6.4870 -0.0011 0.0008 0.0014 5.8175 12.5867 22.8154 30.3627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4068 22.3629 30.2247 45.9800 50.1383 61.3850 76.3372 89.6811 107.9056 144.9732 178.3195 182.7669 203.9096 237.6596 252.8535 284.6760 289.8560 323.2183 349.1550 381.8825 403.3002 420.9142 425.2292 445.1059 491.7744 499.3527 506.2976 537.2418 599.0163 627.6595 629.9830 648.3716 699.2815 703.6435 731.9233 736.3511 749.7913 754.1797 771.7192 822.4142 823.4902 859.1653 860.8729 868.2419 883.5109 928.6783 947.4177 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-0.000003150 0.000001219 0.000002554 -0.000000885 -0.000008944 0.000000271 0.000002949 -0.000001292 0.000000434 -0.000004589 -0.000000724 -0.000002782 -0.000000803 0.000009250 -0.000002773 0.000001240 0.000007375 -0.000002629 -0.000001819 0.000006463 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3037,1.6391,-1.4561;1.9026,.9406,-.2957;.4703,1.0038,-1.1341;1.6385,1.7209,1.0843;-5.2489,-1.5079,-.9132;-4.8644,-1.3467,1.2095;-4.5291,-1.1943,.0348;2.015,-.7703,.2697;-.7425,.4605,-.7738;1.7841,-1.7933,-.6592;2.3568,-1.078,1.591;1.7074,3.178,1.233;1.8866,-3.1221,-.26;2.4601,-2.412,1.9797;-1.5792,.1045,-1.8351;-1.1449,.2879,.5537;2.2241,-3.4319,1.0584;-3.2185,-.6165,-.2471;-2.8267,-.4355,-1.5749;-2.3918,-.2596,.8169;.475,3.858,.6743;1.5196,-1.5558,-1.6839;2.533,-.287,2.309;1.7949,3.3209,2.3096;2.6235,3.5315,.7547;1.7013,-3.9142,-.9765;2.7223,-2.653,3.0037;-1.2356,.2527,-2.8509;-.5,.5783,1.3704;2.3028,-4.4685,1.367;-3.485,-.7192,-2.3843;-2.7201,-.404,1.8368;.5311,4.9277,.8976;.4068,3.74,-.4096;-.433,3.4582,1.1319; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3037,1.6391,-1.4561;1.9026,.9406,-.2957;.4703,1.0038,-1.1341;1.6385,1.7209,1.0843;-5.2489,-1.5079,-.9132;-4.8644,-1.3467,1.2095;-4.5291,-1.1943,.0348;2.015,-.7703,.2697;-.7425,.4605,-.7738;1.7841,-1.7933,-.6592;2.3568,-1.078,1.591;1.7074,3.178,1.233;1.8866,-3.1221,-.26;2.4601,-2.412,1.9797;-1.5792,.1045,-1.8351;-1.1449,.2879,.5537;2.2241,-3.4319,1.0584;-3.2185,-.6165,-.2471;-2.8267,-.4355,-1.5749;-2.3918,-.2596,.8169;.475,3.858,.6743;1.5196,-1.5558,-1.6839;2.533,-.287,2.309;1.7949,3.3209,2.3096;2.6235,3.5315,.7547;1.7013,-3.9142,-.9765;2.7223,-2.653,3.0037;-1.2356,.2527,-2.8509;-.5,.5783,1.3704;2.3028,-4.4685,1.367;-3.485,-.7192,-2.3843;-2.7201,-.404,1.8368;.5311,4.9277,.8976;.4068,3.74,-.4096;-.433,3.4582,1.1319; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction EPN CONF61 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 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 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 1 0 0 0 0 2 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 13.6000000 12.9400000 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 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 583 A 562 A 562 896 583 84 84 1969.8218914391 35 35 35 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 -0.0397483615 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.948744 0.000000 2.921609 1.660834 0.000000 3.038583 1.607137 2.607717 0.000000 9.129408 7.584191 6.250303 7.864526 0.000000 9.096052 7.299916 6.282958 7.191135 2.163262 0.000000 8.461930 6.784782 5.584949 6.902050 1.230970 1.231021 0.000000 3.231824 1.805430 2.739386 2.647839 7.396435 6.967132 6.561987 0.000000 4.269309 2.730512 1.376917 3.272650 4.919480 4.918213 4.210726 3.194965 0.000000 3.837463 2.760519 3.126534 3.925587 7.043326 6.920507 6.379366 1.401001 3.387706 0.000000 4.190946 2.800126 3.913933 2.933632 8.018866 7.236229 7.060473 1.399010 4.191075 2.429634 0.000000 3.485286 2.716788 3.443970 1.466343 8.657596 7.978803 7.710147 4.075727 4.173038 5.319793 4.320106 0.000000 5.109647 4.062936 4.448946 5.032235 7.344918 7.133585 6.705571 2.414192 4.473452 1.391268 2.797512 6.477124 0.000000 5.378497 4.090070 5.032213 4.307875 8.283436 7.441560 7.356246 2.411939 5.107884 2.793505 1.393381 5.689724 2.418600 0.000000 5.132419 3.897601 2.345269 4.635558 4.112958 4.708243 3.726301 4.256009 1.397473 4.036830 5.350529 5.446167 4.990386 6.099317 0.000000 5.065124 3.230272 2.443397 3.175219 4.713776 4.115370 3.730804 3.344426 1.397895 3.792282 3.899128 4.117005 4.634717 4.724312 2.434874 0.000000 5.762256 4.588669 5.249599 5.185999 7.964600 7.390406 7.187504 2.783859 5.225795 2.414288 2.417075 6.632380 1.395771 1.394489 5.945057 5.043981 0.000000 7.006318 5.352741 4.125392 5.552069 2.315393 2.315984 1.459829 5.261148 2.750910 5.155589 5.888541 6.391614 5.686865 6.358383 2.393469 2.399767 6.265196 0.000000 6.473052 5.088791 3.624333 5.626602 2.730365 3.568607 2.462737 5.191950 2.405865 4.892959 6.107684 6.442007 5.582282 6.670227 1.384044 2.807621 6.436071 1.396154 0.000000 6.419561 4.595660 3.687025 4.498542 3.565744 2.729361 2.460335 4.469898 2.401877 4.687121 4.880381 5.365978 5.259180 5.433824 2.797463 1.387006 5.606131 1.393836 2.437339 0.000000 4.178899 3.389694 3.378926 2.467622 8.004807 7.475590 7.139767 4.894528 3.888786 5.952248 5.361475 1.514345 7.182493 6.705107 4.960379 3.922325 7.506655 5.874693 5.864693 5.019359 0.000000 3.666455 2.881957 2.820376 4.291051 6.812335 7.012115 6.298451 2.163102 3.163965 1.084577 3.413795 5.563460 2.148346 3.878078 3.518775 3.937672 3.396494 5.039385 4.489611 4.820026 5.996769 0.000000 4.298754 2.947688 4.216154 2.516271 8.510683 7.553399 7.474530 2.158792 4.559804 3.411731 1.082669 3.720991 3.880170 2.151640 5.851221 4.115649 3.398494 6.302529 6.620647 5.145998 4.908036 4.310408 0.000000 4.391526 3.530654 4.357018 2.021460 9.127980 8.206274 8.096619 4.576881 4.912089 5.913518 4.492497 1.089659 6.937219 5.780865 6.237674 4.574398 6.881181 6.868340 7.110538 5.707644 2.169107 6.309238 3.682663 0.000000 2.988559 2.887230 3.820174 2.087439 9.494865 8.948271 8.602970 4.371648 4.806025 5.572957 4.692345 1.092199 6.770837 6.070704 6.009487 4.976178 6.981494 7.234498 7.132248 6.287265 2.174591 5.748601 4.123715 1.774445 0.000000 5.799819 4.906472 5.072171 6.000410 7.355213 7.380988 6.872999 3.396446 5.015142 2.146125 3.881505 7.428438 1.083996 3.401686 5.258246 5.300953 2.155639 5.967507 5.741246 5.772870 8.039694 2.468931 4.964157 7.947023 7.699816 0.000000 6.216921 4.946951 5.963677 4.897930 8.955106 7.904695 7.970256 3.394043 5.997420 3.877668 2.147115 6.177902 3.401560 1.084163 7.037106 5.441197 2.153858 7.071649 7.528093 6.055168 7.271188 4.962240 2.473161 6.085213 6.581515 4.298277 0.000000 4.947058 4.104905 2.534049 5.089329 4.791748 5.675612 4.611756 4.620734 2.144880 4.255365 5.865697 5.822071 5.277343 6.640327 1.082558 3.406025 6.389729 3.386298 2.152540 3.879684 5.324603 3.496217 6.412342 6.725276 6.216415 5.431583 7.640996 0.000000 4.856223 2.946134 2.719418 2.441424 5.667352 4.772718 4.599904 3.058652 2.161110 3.867919 3.309559 3.413240 4.695483 4.251560 3.415267 1.080334 4.857970 3.381362 3.887902 2.141787 3.491719 4.238098 3.290769 3.697448 4.342476 5.525968 4.846907 4.297257 0.000000 6.802520 5.672996 6.289602 6.231299 8.425706 7.819184 7.692181 3.868238 6.176733 3.395726 3.398322 7.670804 2.152446 2.151531 6.799665 5.930518 1.084382 6.922986 7.157579 6.329051 8.552847 4.290072 4.292446 7.862664 8.029812 2.482099 2.480082 7.252613 5.772842 0.000000 7.246415 6.011919 4.491758 6.650938 2.428459 3.900202 2.677317 6.107081 3.392120 5.647378 7.075190 7.431954 6.256276 7.566694 2.147633 3.888762 7.197578 2.156219 1.081223 3.413794 6.781438 5.122123 7.643990 8.138402 8.076882 6.252023 8.444014 2.494425 4.969044 7.850358 0.000000 7.162713 5.265459 4.581170 4.907019 3.895639 2.424862 2.672836 5.001116 3.387285 5.333675 5.127347 5.726994 5.745198 5.557668 3.878539 2.146248 5.849763 2.153175 3.413505 1.081157 5.452115 5.629982 5.275656 5.872342 6.724107 6.307559 6.003337 4.960824 2.472103 6.478486 4.301428 0.000000 4.903247 4.382005 4.419170 3.397805 8.837703 8.281077 7.989320 5.921441 4.936791 7.011830 6.315239 2.134851 8.244866 7.665781 5.931610 4.945232 8.530853 6.790265 6.793550 5.954680 1.094198 7.048187 5.761336 2.484528 2.519470 9.113818 8.167291 6.247257 4.494935 9.573283 7.667324 6.315063 0.000000 3.728405 3.176001 2.831262 2.797436 7.731830 7.502046 6.993421 4.836388 3.494114 5.707613 5.569366 2.169193 7.021496 6.911780 4.380964 3.905501 7.542816 5.669907 5.408176 5.033219 1.092403 5.559460 5.303614 3.081694 2.512533 7.783610 7.608095 4.562752 3.739956 8.609899 6.239407 5.656581 1.770552 0.000000 4.895885 3.719028 3.460495 2.703988 7.213695 6.536763 6.294999 4.961439 3.565625 5.975076 5.345112 2.161020 7.114681 6.599114 4.622079 3.300268 7.385037 5.124756 5.311994 4.214011 1.092651 6.072967 4.920281 2.523793 3.080546 7.959452 7.127848 5.175128 2.890522 8.388781 6.255316 4.543587 1.773140 1.777911 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5008,-.9371,-1.4487;-2.007,-.4597,-.2919;-.6145,-1.0195,-1.0033;-2.0126,-1.0635,1.1975;5.5569,-.0785,-.6953;5.0658,.1891,1.3944;4.7451,-.0468,.2295;-1.6767,1.2867,.0251;.6856,-.7623,-.6298;-1.1458,2.0616,-1.0145;-1.9714,1.8691,1.2625;-2.4755,-2.4126,1.5377;-.9025,3.4159,-.809;-1.7271,3.2271,1.4568;1.6253,-.8012,-1.6634;1.0707,-.5014,.6884;-1.1925,3.9987,.4257;3.3388,-.2996,-.0692;2.9616,-.5713,-1.3857;2.4083,-.2638,.968;-1.4513,-3.4663,1.1716;-.9175,1.6111,-1.9743;-2.3797,1.2694,2.0661;-2.6375,-2.3631,2.6141;-3.4347,-2.5839,1.0443;-.4853,4.0146,-1.6106;-1.9523,3.6801,2.4157;1.292,-1.007,-2.6726;.3421,-.4869,1.486;-1.0013,5.0544,.5833;3.7011,-.5946,-2.1742;2.7258,-.057,1.9806;-1.8005,-4.438,1.5337;-1.3143,-3.5356,.09;-.4866,-3.2519,1.6377; 0.3661933 0.1761419 0.1453070 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= 562 RedAO= T EigKep= 1.30D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 7.67D-07 NBFU= 561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.43037120730 -1637.43037120733 -0.000000000030 -1637.43037121 2 1.632693807600e+03 -7.792516573658e+03 2.552608433848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 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. PT1125.600S 2024-09-19T09:46:44.000 -88.81522 -77.19335 -19.18258 -19.17213 -19.17207 -19.16641 -14.56706 -10.27267 -10.24355 -10.23474 -10.20914 -10.20848 -10.20472 -10.19891 -10.19781 -10.19486 -10.19418 -10.18859 -10.18664 -10.18640 -10.16304 -7.90313 -6.67639 -5.86760 -5.85981 -5.85958 -4.83980 -4.83778 -4.83529 -1.24790 -1.10009 -1.07194 -1.05881 -0.90009 -0.87640 -0.82330 -0.79395 -0.78269 -0.76532 -0.76102 -0.74432 -0.70614 -0.66406 -0.64635 -0.62772 -0.61978 -0.61778 -0.58389 -0.57598 -0.55359 -0.55219 -0.53919 -0.53253 -0.50364 -0.49317 -0.48180 -0.47085 -0.46733 -0.45877 -0.45573 -0.44991 -0.44184 -0.43609 -0.43322 -0.41722 -0.40625 -0.39161 -0.38469 -0.38019 -0.37912 -0.36899 -0.36053 -0.35052 -0.33715 -0.33525 -0.33437 -0.32506 -0.31413 -0.28880 -0.28147 -0.27481 -0.27062 -0.25531 -0.24951 -0.11108 -0.05173 -0.03493 -0.02907 -0.01360 -0.00207 0.00777 0.01475 0.01763 0.02143 0.02594 0.03120 0.03576 0.03798 0.04120 0.04331 0.04951 0.05220 0.05777 0.05855 0.06299 0.06893 0.07376 0.07535 0.07811 0.07924 0.08978 0.09230 0.09422 0.09657 0.10033 0.10487 0.10708 0.11334 0.11407 0.11838 0.12061 0.12346 0.12722 0.13281 0.13367 0.13852 0.14023 0.14373 0.14687 0.14983 0.15200 0.15521 0.15907 0.16208 0.16418 0.16943 0.17127 0.17320 0.17803 0.17975 0.18341 0.18640 0.18774 0.19146 0.19257 0.20024 0.20182 0.20564 0.20837 0.21069 0.21265 0.21442 0.21712 0.21839 0.22102 0.22448 0.22618 0.23120 0.23184 0.23364 0.23822 0.24186 0.24426 0.24688 0.24990 0.25282 0.25829 0.25928 0.26275 0.26660 0.27047 0.27555 0.27631 0.27863 0.27936 0.28331 0.29415 0.29601 0.29686 0.29828 0.30524 0.30939 0.31333 0.31756 0.31916 0.32256 0.32601 0.33290 0.33476 0.34013 0.34302 0.34765 0.35344 0.35396 0.36083 0.36842 0.37128 0.38040 0.38654 0.38843 0.40095 0.40576 0.41781 0.42173 0.42482 0.42965 0.44673 0.45211 0.45365 0.46465 0.46668 0.47962 0.48826 0.49739 0.51010 0.51791 0.52345 0.53254 0.53331 0.54028 0.54732 0.55114 0.55478 0.56076 0.56518 0.57285 0.57701 0.58525 0.58898 0.59568 0.60926 0.61834 0.62063 0.62205 0.63174 0.63751 0.64321 0.65132 0.65349 0.66157 0.67271 0.67761 0.68482 0.68761 0.69209 0.69811 0.70465 0.70830 0.71366 0.71501 0.71657 0.72072 0.72957 0.73815 0.74123 0.75343 0.75871 0.76541 0.76947 0.77854 0.78424 0.79779 0.81472 0.82108 0.82298 0.82472 0.83060 0.83815 0.84200 0.84818 0.85660 0.86210 0.86401 0.87249 0.87415 0.88218 0.88682 0.89183 0.89829 0.90253 0.91095 0.92286 0.93273 0.93572 0.94439 0.95904 0.96827 0.97483 0.98056 0.99096 1.00535 1.02191 1.02804 1.03439 1.03719 1.04890 1.05334 1.05874 1.06715 1.07132 1.08023 1.08759 1.09316 1.10187 1.11084 1.13328 1.13528 1.14133 1.16056 1.16774 1.17096 1.18101 1.19528 1.19883 1.20802 1.21950 1.22613 1.24537 1.24578 1.26610 1.29214 1.29616 1.30820 1.31866 1.34580 1.35794 1.38105 1.39748 1.40554 1.43052 1.46192 1.47199 1.49182 1.50897 1.51625 1.52339 1.52672 1.53068 1.54260 1.55190 1.56100 1.56355 1.56806 1.57134 1.57811 1.58659 1.59101 1.59941 1.60755 1.62015 1.63030 1.64233 1.64741 1.66265 1.66743 1.67052 1.68788 1.69255 1.70657 1.71261 1.72797 1.73291 1.74530 1.75775 1.76903 1.77667 1.77758 1.78224 1.78699 1.79689 1.82472 1.83094 1.83636 1.84617 1.84789 1.86943 1.87667 1.89144 1.90706 1.91053 1.91671 1.91859 1.92905 1.93346 1.94631 1.95074 1.95754 1.97107 1.98503 1.99432 1.99981 2.01615 2.02303 2.03044 2.03941 2.04367 2.05578 2.07373 2.07648 2.09102 2.09993 2.10518 2.12644 2.13294 2.14163 2.20020 2.21187 2.25386 2.27522 2.28574 2.28832 2.30794 2.31763 2.32577 2.33139 2.34565 2.40062 2.40733 2.41850 2.42482 2.43810 2.47363 2.47830 2.49343 2.50662 2.52619 2.52688 2.58837 2.60891 2.62265 2.62958 2.63994 2.65383 2.65996 2.67183 2.67984 2.68816 2.70240 2.71817 2.72380 2.73548 2.74303 2.74878 2.75560 2.76274 2.76969 2.77218 2.77622 2.78381 2.79316 2.79906 2.81058 2.81770 2.82374 2.83766 2.84351 2.84995 2.85276 2.86372 2.86968 2.87663 2.87829 2.88564 2.90215 2.90972 2.93037 2.93687 2.95347 2.95755 2.96404 2.99094 3.06497 3.07629 3.08194 3.10140 3.11339 3.11752 3.15899 3.19546 3.20303 3.24112 3.26313 3.29795 3.30474 3.32741 3.34771 3.35435 3.37919 3.38995 3.43396 3.45879 3.49650 3.51801 3.53724 3.54718 3.62220 3.62762 3.64458 3.67890 3.76435 3.79918 3.81434 3.81496 3.82117 3.83334 3.84419 3.96954 4.00021 4.00366 4.03841 4.13823 4.14942 4.15578 4.16391 4.19018 4.23584 4.52044 4.72305 4.82972 4.83639 4.97500 5.00274 5.09137 5.09982 5.11087 5.11850 5.15926 5.25816 5.48307 5.65404 5.75294 6.23990 7.21382 7.98896 13.99998 14.06291 14.12586 17.37436 17.39050 17.52531 23.59289 23.60263 23.85711 23.91396 23.93955 23.94998 23.97115 23.98849 24.02301 24.05560 24.08559 24.10210 24.17460 24.18199 35.38976 49.88353 49.92020 49.96255 49.98881 163.35473 189.18770 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 S P O O O O N 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 -0.240415 0.015138 -0.037985 -0.038589 -0.078128 -0.083504 -0.175175 2.107341 0.069779 -1.197661 -0.618643 -0.143819 -0.338824 -0.306939 -0.131344 -0.229694 -0.197486 0.134757 -0.096448 -0.405712 -0.535381 0.188004 0.183697 0.191891 0.193816 0.167220 0.167610 0.178085 0.195690 0.168882 0.189739 0.189010 0.174293 0.173540 0.167256 -0.00000 -3.5486 0.7136 2.8505 4.6073 -197.0344 -118.5104 -129.8286 -3.2218 -21.1073 -5.9627 -48.5766 29.9474 18.6292 -3.2218 -21.1073 -5.9627 -207.6712 28.4663 13.5417 -10.7756 -24.5658 20.1378 5.6794 1.1384 27.9710 10.3180 -8224.9649 -2496.6867 -1102.6192 -14.6168 -249.7404 50.6759 -34.7718 -116.0309 -8.6221 -1489.2699 -1282.9839 -611.3985 -42.0551 -85.7728 -18.7086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction EPN CONF61octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.4303712 RMSD=3.731e-10 Dipole=1.3322612,0.2597744,1.2013619 Quadrupole=-32.7880046,18.9771699,13.8108347,-15.7644294,12.7338944,6.6311566 PG=C01 [X(C14H14N1O4P1S1)] 0 3.3037306098 1.6391406525 -1.4560588557 0 1.9025639323 0.9406011979 -0.2957243061 0 0.4702786493 1.0037518921 -1.1341392087 0 1.638467802 1.7208530753 1.0842578792 0 -5.2488859228 -1.5079490879 -0.9132327604 0 -4.8643884916 -1.3466544371 1.2094657203 0 -4.5290802951 -1.1943367237 0.0348248587 0 2.0149764996 -0.7703019124 0.2697403496 0 -0.7425444742 0.4604862634 -0.7738314033 0 1.7840699394 -1.793317321 -0.6591979968 0 2.3567782774 -1.0779743865 1.5910043169 0 1.7073815289 3.1780089381 1.2329508824 0 1.8866259559 -3.1221469019 -0.2600471671 0 2.4601248399 -2.4120444839 1.9797029245 0 -1.5791978115 0.1045116013 -1.8350686725 0 -1.144897592 0.2878716192 0.5537329512 0 2.2241244259 -3.4319056723 1.0584064815 0 -3.218464449 -0.6164906729 -0.2470972616 0 -2.826681694 -0.4355483943 -1.5748815139 0 -2.3918146335 -0.2596065575 0.8168870128 0 0.4750304223 3.8580168717 0.674255681 0 1.5195519611 -1.5558093972 -1.6838573809 0 2.5330486583 -0.2869964032 2.308955673 0 1.7949040518 3.3209325017 2.309644641 0 2.6234674089 3.5315388927 0.7547224514 0 1.7012872671 -3.9142441467 -0.9764822889 0 2.7223319502 -2.6530080227 3.0037110763 0 -1.2356028141 0.252688274 -2.8509019674 0 -0.5000319675 0.5782697739 1.3703955404 0 2.3028336619 -4.4684749591 1.3669738023 0 -3.4850094084 -0.7192265409 -2.3843102319 0 -2.720134746 -0.4040175396 1.8368141067 0 0.5310964954 4.9277138955 0.8975808105 0 0.4067801593 3.7400024111 -0.4096069195 0 -0.4330186324 3.4581570917 1.1319085688 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3037,1.6391,-1.4561;1.9026,.9406,-.2957;.4703,1.0038,-1.1341;1.6385,1.7209,1.0843;-5.2489,-1.5079,-.9132;-4.8644,-1.3467,1.2095;-4.5291,-1.1943,.0348;2.015,-.7703,.2697;-.7425,.4605,-.7738;1.7841,-1.7933,-.6592;2.3568,-1.078,1.591;1.7074,3.178,1.233;1.8866,-3.1221,-.26;2.4601,-2.412,1.9797;-1.5792,.1045,-1.8351;-1.1449,.2879,.5537;2.2241,-3.4319,1.0584;-3.2185,-.6165,-.2471;-2.8267,-.4355,-1.5749;-2.3918,-.2596,.8169;.475,3.858,.6743;1.5196,-1.5558,-1.6839;2.533,-.287,2.309;1.7949,3.3209,2.3096;2.6235,3.5315,.7547;1.7013,-3.9142,-.9765;2.7223,-2.653,3.0037;-1.2356,.2527,-2.8509;-.5,.5783,1.3704;2.3028,-4.4685,1.367;-3.485,-.7192,-2.3843;-2.7201,-.404,1.8368;.5311,4.9277,.8976;.4068,3.74,-.4096;-.433,3.4582,1.1319; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum EPN CONF61 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 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 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 1 0 0 0 0 2 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 13.6000000 12.9400000 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 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 583 A 562 A 562 896 583 84 84 1969.8218914391 35 35 35 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 -0.0397483615 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.948744 0.000000 2.921609 1.660834 0.000000 3.038583 1.607137 2.607717 0.000000 9.129408 7.584191 6.250303 7.864526 0.000000 9.096052 7.299916 6.282958 7.191135 2.163262 0.000000 8.461930 6.784782 5.584949 6.902050 1.230970 1.231021 0.000000 3.231824 1.805430 2.739386 2.647839 7.396435 6.967132 6.561987 0.000000 4.269309 2.730512 1.376917 3.272650 4.919480 4.918213 4.210726 3.194965 0.000000 3.837463 2.760519 3.126534 3.925587 7.043326 6.920507 6.379366 1.401001 3.387706 0.000000 4.190946 2.800126 3.913933 2.933632 8.018866 7.236229 7.060473 1.399010 4.191075 2.429634 0.000000 3.485286 2.716788 3.443970 1.466343 8.657596 7.978803 7.710147 4.075727 4.173038 5.319793 4.320106 0.000000 5.109647 4.062936 4.448946 5.032235 7.344918 7.133585 6.705571 2.414192 4.473452 1.391268 2.797512 6.477124 0.000000 5.378497 4.090070 5.032213 4.307875 8.283436 7.441560 7.356246 2.411939 5.107884 2.793505 1.393381 5.689724 2.418600 0.000000 5.132419 3.897601 2.345269 4.635558 4.112958 4.708243 3.726301 4.256009 1.397473 4.036830 5.350529 5.446167 4.990386 6.099317 0.000000 5.065124 3.230272 2.443397 3.175219 4.713776 4.115370 3.730804 3.344426 1.397895 3.792282 3.899128 4.117005 4.634717 4.724312 2.434874 0.000000 5.762256 4.588669 5.249599 5.185999 7.964600 7.390406 7.187504 2.783859 5.225795 2.414288 2.417075 6.632380 1.395771 1.394489 5.945057 5.043981 0.000000 7.006318 5.352741 4.125392 5.552069 2.315393 2.315984 1.459829 5.261148 2.750910 5.155589 5.888541 6.391614 5.686865 6.358383 2.393469 2.399767 6.265196 0.000000 6.473052 5.088791 3.624333 5.626602 2.730365 3.568607 2.462737 5.191950 2.405865 4.892959 6.107684 6.442007 5.582282 6.670227 1.384044 2.807621 6.436071 1.396154 0.000000 6.419561 4.595660 3.687025 4.498542 3.565744 2.729361 2.460335 4.469898 2.401877 4.687121 4.880381 5.365978 5.259180 5.433824 2.797463 1.387006 5.606131 1.393836 2.437339 0.000000 4.178899 3.389694 3.378926 2.467622 8.004807 7.475590 7.139767 4.894528 3.888786 5.952248 5.361475 1.514345 7.182493 6.705107 4.960379 3.922325 7.506655 5.874693 5.864693 5.019359 0.000000 3.666455 2.881957 2.820376 4.291051 6.812335 7.012115 6.298451 2.163102 3.163965 1.084577 3.413795 5.563460 2.148346 3.878078 3.518775 3.937672 3.396494 5.039385 4.489611 4.820026 5.996769 0.000000 4.298754 2.947688 4.216154 2.516271 8.510683 7.553399 7.474530 2.158792 4.559804 3.411731 1.082669 3.720991 3.880170 2.151640 5.851221 4.115649 3.398494 6.302529 6.620647 5.145998 4.908036 4.310408 0.000000 4.391526 3.530654 4.357018 2.021460 9.127980 8.206274 8.096619 4.576881 4.912089 5.913518 4.492497 1.089659 6.937219 5.780865 6.237674 4.574398 6.881181 6.868340 7.110538 5.707644 2.169107 6.309238 3.682663 0.000000 2.988559 2.887230 3.820174 2.087439 9.494865 8.948271 8.602970 4.371648 4.806025 5.572957 4.692345 1.092199 6.770837 6.070704 6.009487 4.976178 6.981494 7.234498 7.132248 6.287265 2.174591 5.748601 4.123715 1.774445 0.000000 5.799819 4.906472 5.072171 6.000410 7.355213 7.380988 6.872999 3.396446 5.015142 2.146125 3.881505 7.428438 1.083996 3.401686 5.258246 5.300953 2.155639 5.967507 5.741246 5.772870 8.039694 2.468931 4.964157 7.947023 7.699816 0.000000 6.216921 4.946951 5.963677 4.897930 8.955106 7.904695 7.970256 3.394043 5.997420 3.877668 2.147115 6.177902 3.401560 1.084163 7.037106 5.441197 2.153858 7.071649 7.528093 6.055168 7.271188 4.962240 2.473161 6.085213 6.581515 4.298277 0.000000 4.947058 4.104905 2.534049 5.089329 4.791748 5.675612 4.611756 4.620734 2.144880 4.255365 5.865697 5.822071 5.277343 6.640327 1.082558 3.406025 6.389729 3.386298 2.152540 3.879684 5.324603 3.496217 6.412342 6.725276 6.216415 5.431583 7.640996 0.000000 4.856223 2.946134 2.719418 2.441424 5.667352 4.772718 4.599904 3.058652 2.161110 3.867919 3.309559 3.413240 4.695483 4.251560 3.415267 1.080334 4.857970 3.381362 3.887902 2.141787 3.491719 4.238098 3.290769 3.697448 4.342476 5.525968 4.846907 4.297257 0.000000 6.802520 5.672996 6.289602 6.231299 8.425706 7.819184 7.692181 3.868238 6.176733 3.395726 3.398322 7.670804 2.152446 2.151531 6.799665 5.930518 1.084382 6.922986 7.157579 6.329051 8.552847 4.290072 4.292446 7.862664 8.029812 2.482099 2.480082 7.252613 5.772842 0.000000 7.246415 6.011919 4.491758 6.650938 2.428459 3.900202 2.677317 6.107081 3.392120 5.647378 7.075190 7.431954 6.256276 7.566694 2.147633 3.888762 7.197578 2.156219 1.081223 3.413794 6.781438 5.122123 7.643990 8.138402 8.076882 6.252023 8.444014 2.494425 4.969044 7.850358 0.000000 7.162713 5.265459 4.581170 4.907019 3.895639 2.424862 2.672836 5.001116 3.387285 5.333675 5.127347 5.726994 5.745198 5.557668 3.878539 2.146248 5.849763 2.153175 3.413505 1.081157 5.452115 5.629982 5.275656 5.872342 6.724107 6.307559 6.003337 4.960824 2.472103 6.478486 4.301428 0.000000 4.903247 4.382005 4.419170 3.397805 8.837703 8.281077 7.989320 5.921441 4.936791 7.011830 6.315239 2.134851 8.244866 7.665781 5.931610 4.945232 8.530853 6.790265 6.793550 5.954680 1.094198 7.048187 5.761336 2.484528 2.519470 9.113818 8.167291 6.247257 4.494935 9.573283 7.667324 6.315063 0.000000 3.728405 3.176001 2.831262 2.797436 7.731830 7.502046 6.993421 4.836388 3.494114 5.707613 5.569366 2.169193 7.021496 6.911780 4.380964 3.905501 7.542816 5.669907 5.408176 5.033219 1.092403 5.559460 5.303614 3.081694 2.512533 7.783610 7.608095 4.562752 3.739956 8.609899 6.239407 5.656581 1.770552 0.000000 4.895885 3.719028 3.460495 2.703988 7.213695 6.536763 6.294999 4.961439 3.565625 5.975076 5.345112 2.161020 7.114681 6.599114 4.622079 3.300268 7.385037 5.124756 5.311994 4.214011 1.092651 6.072967 4.920281 2.523793 3.080546 7.959452 7.127848 5.175128 2.890522 8.388781 6.255316 4.543587 1.773140 1.777911 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5008,-.9371,-1.4487;-2.007,-.4597,-.2919;-.6145,-1.0195,-1.0033;-2.0126,-1.0635,1.1975;5.5569,-.0785,-.6953;5.0658,.1891,1.3944;4.7451,-.0468,.2295;-1.6767,1.2867,.0251;.6856,-.7623,-.6298;-1.1458,2.0616,-1.0145;-1.9714,1.8691,1.2625;-2.4755,-2.4126,1.5377;-.9025,3.4159,-.809;-1.7271,3.2271,1.4568;1.6253,-.8012,-1.6634;1.0707,-.5014,.6884;-1.1925,3.9987,.4257;3.3388,-.2996,-.0692;2.9616,-.5713,-1.3857;2.4083,-.2638,.968;-1.4513,-3.4663,1.1716;-.9175,1.6111,-1.9743;-2.3797,1.2694,2.0661;-2.6375,-2.3631,2.6141;-3.4347,-2.5839,1.0443;-.4853,4.0146,-1.6106;-1.9523,3.6801,2.4157;1.292,-1.007,-2.6726;.3421,-.4869,1.486;-1.0013,5.0544,.5833;3.7011,-.5946,-2.1742;2.7258,-.057,1.9806;-1.8005,-4.438,1.5337;-1.3143,-3.5356,.09;-.4866,-3.2519,1.6377; 0.3661933 0.1761419 0.1453070 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= 562 RedAO= T EigKep= 1.30D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 7.67D-07 NBFU= 561 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.43037120729 -1637.43037120735 -0.000000000054 -1637.43037121 2 1.632693807600e+03 -7.792516573659e+03 2.552608433848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 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 3.3466 370.48 0.0024 0.000 84 85 0.70555 -1637.30738693 2 Singlet-A 3.5133 352.90 0.0938 0.000 83 85 0.70508 3 Singlet-A 3.8088 325.52 0.0005 0.000 78 85 0.69428 4 Singlet-A 3.8807 319.49 0.1595 0.000 82 85 0.69533 5 Singlet-A 3.9725 312.11 0.0596 0.000 79 85 -0.34181 80 85 0.51248 81 85 -0.31184 82 85 -0.10530 6 Singlet-A 4.0027 309.75 0.1493 0.000 79 85 -0.15702 80 85 0.27208 81 85 0.62869 7 Singlet-A 4.2769 289.89 0.0049 0.000 79 85 0.58641 80 85 0.38738 8 Singlet-A 4.4641 277.74 0.0004 0.000 74 85 0.63677 76 85 -0.25575 77 85 0.12469 9 Singlet-A 4.7090 263.29 0.1015 0.000 83 86 -0.20721 84 86 0.66037 10 Singlet-A 4.8048 258.04 0.0331 0.000 83 86 0.66218 84 86 0.20473 PT24266S 2024-09-19T11:19:41.000 -88.81522 -77.19335 -19.18258 -19.17213 -19.17207 -19.16641 -14.56706 -10.27267 -10.24355 -10.23474 -10.20914 -10.20848 -10.20472 -10.19891 -10.19781 -10.19486 -10.19418 -10.18859 -10.18664 -10.18640 -10.16304 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0.17320 0.17803 0.17975 0.18341 0.18640 0.18774 0.19146 0.19257 0.20024 0.20182 0.20564 0.20837 0.21069 0.21265 0.21442 0.21712 0.21839 0.22102 0.22448 0.22618 0.23120 0.23184 0.23364 0.23822 0.24186 0.24426 0.24688 0.24990 0.25282 0.25829 0.25928 0.26275 0.26660 0.27047 0.27555 0.27631 0.27863 0.27936 0.28331 0.29415 0.29601 0.29686 0.29828 0.30524 0.30939 0.31333 0.31756 0.31916 0.32256 0.32601 0.33290 0.33476 0.34013 0.34302 0.34765 0.35344 0.35396 0.36083 0.36842 0.37128 0.38040 0.38654 0.38843 0.40095 0.40576 0.41781 0.42173 0.42482 0.42965 0.44673 0.45211 0.45365 0.46465 0.46668 0.47962 0.48826 0.49739 0.51010 0.51791 0.52345 0.53254 0.53331 0.54028 0.54732 0.55114 0.55478 0.56076 0.56518 0.57285 0.57701 0.58525 0.58898 0.59568 0.60926 0.61834 0.62063 0.62205 0.63174 0.63751 0.64321 0.65132 0.65349 0.66157 0.67271 0.67761 0.68482 0.68761 0.69209 0.69811 0.70465 0.70830 0.71366 0.71501 0.71657 0.72072 0.72957 0.73815 0.74123 0.75343 0.75871 0.76541 0.76947 0.77854 0.78424 0.79779 0.81472 0.82108 0.82298 0.82472 0.83060 0.83815 0.84200 0.84818 0.85660 0.86210 0.86401 0.87249 0.87415 0.88218 0.88682 0.89183 0.89829 0.90253 0.91095 0.92286 0.93273 0.93572 0.94439 0.95904 0.96827 0.97483 0.98056 0.99096 1.00535 1.02191 1.02804 1.03439 1.03719 1.04890 1.05334 1.05874 1.06715 1.07132 1.08023 1.08759 1.09316 1.10187 1.11084 1.13328 1.13528 1.14133 1.16056 1.16774 1.17096 1.18101 1.19528 1.19883 1.20802 1.21950 1.22613 1.24537 1.24578 1.26610 1.29214 1.29616 1.30820 1.31866 1.34580 1.35794 1.38105 1.39748 1.40554 1.43052 1.46192 1.47199 1.49182 1.50897 1.51625 1.52339 1.52672 1.53068 1.54260 1.55190 1.56100 1.56355 1.56806 1.57134 1.57811 1.58659 1.59101 1.59941 1.60755 1.62015 1.63030 1.64233 1.64741 1.66265 1.66743 1.67052 1.68788 1.69255 1.70657 1.71261 1.72797 1.73291 1.74530 1.75775 1.76903 1.77667 1.77758 1.78224 1.78699 1.79689 1.82472 1.83094 1.83636 1.84617 1.84789 1.86943 1.87667 1.89144 1.90706 1.91053 1.91671 1.91859 1.92905 1.93346 1.94631 1.95074 1.95754 1.97107 1.98503 1.99432 1.99981 2.01615 2.02303 2.03044 2.03941 2.04367 2.05578 2.07373 2.07648 2.09102 2.09993 2.10518 2.12644 2.13294 2.14163 2.20020 2.21187 2.25386 2.27522 2.28574 2.28832 2.30794 2.31763 2.32577 2.33139 2.34565 2.40062 2.40733 2.41850 2.42482 2.43810 2.47363 2.47830 2.49343 2.50662 2.52619 2.52688 2.58837 2.60891 2.62265 2.62958 2.63994 2.65383 2.65996 2.67183 2.67984 2.68816 2.70240 2.71817 2.72380 2.73548 2.74303 2.74878 2.75560 2.76274 2.76969 2.77218 2.77622 2.78381 2.79316 2.79906 2.81058 2.81770 2.82374 2.83766 2.84351 2.84995 2.85276 2.86372 2.86968 2.87663 2.87829 2.88564 2.90215 2.90972 2.93037 2.93687 2.95347 2.95755 2.96404 2.99094 3.06497 3.07629 3.08194 3.10140 3.11339 3.11752 3.15899 3.19546 3.20303 3.24112 3.26313 3.29795 3.30474 3.32741 3.34771 3.35435 3.37919 3.38995 3.43396 3.45879 3.49650 3.51801 3.53724 3.54718 3.62220 3.62762 3.64458 3.67890 3.76435 3.79918 3.81434 3.81496 3.82117 3.83334 3.84419 3.96954 4.00021 4.00366 4.03841 4.13823 4.14942 4.15578 4.16391 4.19018 4.23584 4.52044 4.72305 4.82972 4.83639 4.97500 5.00274 5.09137 5.09982 5.11087 5.11850 5.15926 5.25816 5.48307 5.65404 5.75294 6.23990 7.21382 7.98896 13.99998 14.06291 14.12586 17.37436 17.39050 17.52531 23.59289 23.60263 23.85711 23.91396 23.93955 23.94998 23.97115 23.98849 24.02301 24.05560 24.08559 24.10210 24.17460 24.18199 35.38976 49.88353 49.92020 49.96255 49.98881 163.35473 189.18770 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 S P O O O O N 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 -0.240415 0.015138 -0.037985 -0.038589 -0.078128 -0.083504 -0.175175 2.107341 0.069779 -1.197661 -0.618643 -0.143819 -0.338824 -0.306939 -0.131344 -0.229694 -0.197486 0.134757 -0.096448 -0.405712 -0.535381 0.188004 0.183697 0.191891 0.193816 0.167220 0.167610 0.178085 0.195690 0.168882 0.189739 0.189010 0.174293 0.173540 0.167256 -0.00000 -3.5486 0.7136 2.8505 4.6073 -197.0344 -118.5104 -129.8286 -3.2218 -21.1073 -5.9627 -48.5766 29.9474 18.6292 -3.2218 -21.1073 -5.9627 -207.6712 28.4663 13.5417 -10.7756 -24.5658 20.1378 5.6794 1.1384 27.9710 10.3180 -8224.9649 -2496.6867 -1102.6192 -14.6168 -249.7404 50.6759 -34.7718 -116.0309 -8.6221 -1489.2699 -1282.9839 -611.3985 -42.0551 -85.7728 -18.7086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum EPN CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.4303712 RMSD=2.361e-10 PG=C01 [X(C14H14N1O4P1S1)] 0 3.3037306098 1.6391406525 -1.4560588557 0 1.9025639323 0.9406011979 -0.2957243061 0 0.4702786493 1.0037518921 -1.1341392087 0 1.638467802 1.7208530753 1.0842578792 0 -5.2488859228 -1.5079490879 -0.9132327604 0 -4.8643884916 -1.3466544371 1.2094657203 0 -4.5290802951 -1.1943367237 0.0348248587 0 2.0149764996 -0.7703019124 0.2697403496 0 -0.7425444742 0.4604862634 -0.7738314033 0 1.7840699394 -1.793317321 -0.6591979968 0 2.3567782774 -1.0779743865 1.5910043169 0 1.7073815289 3.1780089381 1.2329508824 0 1.8866259559 -3.1221469019 -0.2600471671 0 2.4601248399 -2.4120444839 1.9797029245 0 -1.5791978115 0.1045116013 -1.8350686725 0 -1.144897592 0.2878716192 0.5537329512 0 2.2241244259 -3.4319056723 1.0584064815 0 -3.218464449 -0.6164906729 -0.2470972616 0 -2.826681694 -0.4355483943 -1.5748815139 0 -2.3918146335 -0.2596065575 0.8168870128 0 0.4750304223 3.8580168717 0.674255681 0 1.5195519611 -1.5558093972 -1.6838573809 0 2.5330486583 -0.2869964032 2.308955673 0 1.7949040518 3.3209325017 2.309644641 0 2.6234674089 3.5315388927 0.7547224514 0 1.7012872671 -3.9142441467 -0.9764822889 0 2.7223319502 -2.6530080227 3.0037110763 0 -1.2356028141 0.252688274 -2.8509019674 0 -0.5000319675 0.5782697739 1.3703955404 0 2.3028336619 -4.4684749591 1.3669738023 0 -3.4850094084 -0.7192265409 -2.3843102319 0 -2.720134746 -0.4040175396 1.8368141067 0 0.5310964954 4.9277138955 0.8975808105 0 0.4067801593 3.7400024111 -0.4096069195 0 -0.4330186324 3.4581570917 1.1319085688 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3037,1.6391,-1.4561;1.9026,.9406,-.2957;.4703,1.0038,-1.1341;1.6385,1.7209,1.0843;-5.2489,-1.5079,-.9132;-4.8644,-1.3467,1.2095;-4.5291,-1.1943,.0348;2.015,-.7703,.2697;-.7425,.4605,-.7738;1.7841,-1.7933,-.6592;2.3568,-1.078,1.591;1.7074,3.178,1.233;1.8866,-3.1221,-.26;2.4601,-2.412,1.9797;-1.5792,.1045,-1.8351;-1.1449,.2879,.5537;2.2241,-3.4319,1.0584;-3.2185,-.6165,-.2471;-2.8267,-.4355,-1.5749;-2.3918,-.2596,.8169;.475,3.858,.6743;1.5196,-1.5558,-1.6839;2.533,-.287,2.309;1.7949,3.3209,2.3096;2.6235,3.5315,.7547;1.7013,-3.9142,-.9765;2.7223,-2.653,3.0037;-1.2356,.2527,-2.8509;-.5,.5783,1.3704;2.3028,-4.4685,1.367;-3.485,-.7192,-2.3843;-2.7201,-.404,1.8368;.5311,4.9277,.8976;.4068,3.74,-.4096;-.433,3.4582,1.1319; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point EPN CONF61 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 32 31 16 16 16 16 14 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 31.9720718 30.9737634 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 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 1 0 0 0 0 2 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 13.6000000 12.9400000 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 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 1087 A 961 A 961 1400 1087 84 84 1969.8218914391 35 35 35 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 -0.0397483615 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.948744 0.000000 2.921609 1.660834 0.000000 3.038583 1.607137 2.607717 0.000000 9.129408 7.584191 6.250303 7.864526 0.000000 9.096052 7.299916 6.282958 7.191135 2.163262 0.000000 8.461930 6.784782 5.584949 6.902050 1.230970 1.231021 0.000000 3.231824 1.805430 2.739386 2.647839 7.396435 6.967132 6.561987 0.000000 4.269309 2.730512 1.376917 3.272650 4.919480 4.918213 4.210726 3.194965 0.000000 3.837463 2.760519 3.126534 3.925587 7.043326 6.920507 6.379366 1.401001 3.387706 0.000000 4.190946 2.800126 3.913933 2.933632 8.018866 7.236229 7.060473 1.399010 4.191075 2.429634 0.000000 3.485286 2.716788 3.443970 1.466343 8.657596 7.978803 7.710147 4.075727 4.173038 5.319793 4.320106 0.000000 5.109647 4.062936 4.448946 5.032235 7.344918 7.133585 6.705571 2.414192 4.473452 1.391268 2.797512 6.477124 0.000000 5.378497 4.090070 5.032213 4.307875 8.283436 7.441560 7.356246 2.411939 5.107884 2.793505 1.393381 5.689724 2.418600 0.000000 5.132419 3.897601 2.345269 4.635558 4.112958 4.708243 3.726301 4.256009 1.397473 4.036830 5.350529 5.446167 4.990386 6.099317 0.000000 5.065124 3.230272 2.443397 3.175219 4.713776 4.115370 3.730804 3.344426 1.397895 3.792282 3.899128 4.117005 4.634717 4.724312 2.434874 0.000000 5.762256 4.588669 5.249599 5.185999 7.964600 7.390406 7.187504 2.783859 5.225795 2.414288 2.417075 6.632380 1.395771 1.394489 5.945057 5.043981 0.000000 7.006318 5.352741 4.125392 5.552069 2.315393 2.315984 1.459829 5.261148 2.750910 5.155589 5.888541 6.391614 5.686865 6.358383 2.393469 2.399767 6.265196 0.000000 6.473052 5.088791 3.624333 5.626602 2.730365 3.568607 2.462737 5.191950 2.405865 4.892959 6.107684 6.442007 5.582282 6.670227 1.384044 2.807621 6.436071 1.396154 0.000000 6.419561 4.595660 3.687025 4.498542 3.565744 2.729361 2.460335 4.469898 2.401877 4.687121 4.880381 5.365978 5.259180 5.433824 2.797463 1.387006 5.606131 1.393836 2.437339 0.000000 4.178899 3.389694 3.378926 2.467622 8.004807 7.475590 7.139767 4.894528 3.888786 5.952248 5.361475 1.514345 7.182493 6.705107 4.960379 3.922325 7.506655 5.874693 5.864693 5.019359 0.000000 3.666455 2.881957 2.820376 4.291051 6.812335 7.012115 6.298451 2.163102 3.163965 1.084577 3.413795 5.563460 2.148346 3.878078 3.518775 3.937672 3.396494 5.039385 4.489611 4.820026 5.996769 0.000000 4.298754 2.947688 4.216154 2.516271 8.510683 7.553399 7.474530 2.158792 4.559804 3.411731 1.082669 3.720991 3.880170 2.151640 5.851221 4.115649 3.398494 6.302529 6.620647 5.145998 4.908036 4.310408 0.000000 4.391526 3.530654 4.357018 2.021460 9.127980 8.206274 8.096619 4.576881 4.912089 5.913518 4.492497 1.089659 6.937219 5.780865 6.237674 4.574398 6.881181 6.868340 7.110538 5.707644 2.169107 6.309238 3.682663 0.000000 2.988559 2.887230 3.820174 2.087439 9.494865 8.948271 8.602970 4.371648 4.806025 5.572957 4.692345 1.092199 6.770837 6.070704 6.009487 4.976178 6.981494 7.234498 7.132248 6.287265 2.174591 5.748601 4.123715 1.774445 0.000000 5.799819 4.906472 5.072171 6.000410 7.355213 7.380988 6.872999 3.396446 5.015142 2.146125 3.881505 7.428438 1.083996 3.401686 5.258246 5.300953 2.155639 5.967507 5.741246 5.772870 8.039694 2.468931 4.964157 7.947023 7.699816 0.000000 6.216921 4.946951 5.963677 4.897930 8.955106 7.904695 7.970256 3.394043 5.997420 3.877668 2.147115 6.177902 3.401560 1.084163 7.037106 5.441197 2.153858 7.071649 7.528093 6.055168 7.271188 4.962240 2.473161 6.085213 6.581515 4.298277 0.000000 4.947058 4.104905 2.534049 5.089329 4.791748 5.675612 4.611756 4.620734 2.144880 4.255365 5.865697 5.822071 5.277343 6.640327 1.082558 3.406025 6.389729 3.386298 2.152540 3.879684 5.324603 3.496217 6.412342 6.725276 6.216415 5.431583 7.640996 0.000000 4.856223 2.946134 2.719418 2.441424 5.667352 4.772718 4.599904 3.058652 2.161110 3.867919 3.309559 3.413240 4.695483 4.251560 3.415267 1.080334 4.857970 3.381362 3.887902 2.141787 3.491719 4.238098 3.290769 3.697448 4.342476 5.525968 4.846907 4.297257 0.000000 6.802520 5.672996 6.289602 6.231299 8.425706 7.819184 7.692181 3.868238 6.176733 3.395726 3.398322 7.670804 2.152446 2.151531 6.799665 5.930518 1.084382 6.922986 7.157579 6.329051 8.552847 4.290072 4.292446 7.862664 8.029812 2.482099 2.480082 7.252613 5.772842 0.000000 7.246415 6.011919 4.491758 6.650938 2.428459 3.900202 2.677317 6.107081 3.392120 5.647378 7.075190 7.431954 6.256276 7.566694 2.147633 3.888762 7.197578 2.156219 1.081223 3.413794 6.781438 5.122123 7.643990 8.138402 8.076882 6.252023 8.444014 2.494425 4.969044 7.850358 0.000000 7.162713 5.265459 4.581170 4.907019 3.895639 2.424862 2.672836 5.001116 3.387285 5.333675 5.127347 5.726994 5.745198 5.557668 3.878539 2.146248 5.849763 2.153175 3.413505 1.081157 5.452115 5.629982 5.275656 5.872342 6.724107 6.307559 6.003337 4.960824 2.472103 6.478486 4.301428 0.000000 4.903247 4.382005 4.419170 3.397805 8.837703 8.281077 7.989320 5.921441 4.936791 7.011830 6.315239 2.134851 8.244866 7.665781 5.931610 4.945232 8.530853 6.790265 6.793550 5.954680 1.094198 7.048187 5.761336 2.484528 2.519470 9.113818 8.167291 6.247257 4.494935 9.573283 7.667324 6.315063 0.000000 3.728405 3.176001 2.831262 2.797436 7.731830 7.502046 6.993421 4.836388 3.494114 5.707613 5.569366 2.169193 7.021496 6.911780 4.380964 3.905501 7.542816 5.669907 5.408176 5.033219 1.092403 5.559460 5.303614 3.081694 2.512533 7.783610 7.608095 4.562752 3.739956 8.609899 6.239407 5.656581 1.770552 0.000000 4.895885 3.719028 3.460495 2.703988 7.213695 6.536763 6.294999 4.961439 3.565625 5.975076 5.345112 2.161020 7.114681 6.599114 4.622079 3.300268 7.385037 5.124756 5.311994 4.214011 1.092651 6.072967 4.920281 2.523793 3.080546 7.959452 7.127848 5.175128 2.890522 8.388781 6.255316 4.543587 1.773140 1.777911 0.000000 C14H14NO4PS 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 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5008,-.9371,-1.4487;-2.007,-.4597,-.2919;-.6145,-1.0195,-1.0033;-2.0126,-1.0635,1.1975;5.5569,-.0785,-.6953;5.0658,.1891,1.3944;4.7451,-.0468,.2295;-1.6767,1.2867,.0251;.6856,-.7623,-.6298;-1.1458,2.0616,-1.0145;-1.9714,1.8691,1.2625;-2.4755,-2.4126,1.5377;-.9025,3.4159,-.809;-1.7271,3.2271,1.4568;1.6253,-.8012,-1.6634;1.0707,-.5014,.6884;-1.1925,3.9987,.4257;3.3388,-.2996,-.0692;2.9616,-.5713,-1.3857;2.4083,-.2638,.968;-1.4513,-3.4663,1.1716;-.9175,1.6111,-1.9743;-2.3797,1.2694,2.0661;-2.6375,-2.3631,2.6141;-3.4347,-2.5839,1.0443;-.4853,4.0146,-1.6106;-1.9523,3.6801,2.4157;1.292,-1.007,-2.6726;.3421,-.4869,1.486;-1.0013,5.0544,.5833;3.7011,-.5946,-2.1742;2.7258,-.057,1.9806;-1.8005,-4.438,1.5337;-1.3143,-3.5356,.09;-.4866,-3.2519,1.6377; 0.3661933 0.1761419 0.1453070 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= 961 RedAO= T EigKep= 1.13D-06 NBF= 961 NBsUse= 958 1.00D-06 EigRej= 9.10D-07 NBFU= 958 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= 1071 1071 1071 1071 1071 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.43451076969 -1637.52268732024 -0.088176550544 -1637.52062134118 0.002065979058 -1637.52447542556 -0.003854084378 -1637.52452371354 -0.000048287982 -1637.52453616609 -0.000012452553 -1637.52453704820 -0.000000882108 -1637.52453709220 -0.000000044000 -1637.52453710554 -0.000000013342 -1637.52453710734 -0.000000001798 -1637.52453710733 0.000000000012 -1637.52453710759 -0.000000000263 -1637.52453711 12 1.632290258786e+03 -7.792855284942e+03 2.553256528046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413195954 LenY= 1412013298 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. PT29462.400S 2024-09-19T13:13:24.000 -88.81251 -77.18061 -19.18086 -19.17062 -19.17056 -19.16433 -14.56435 -10.26978 -10.24083 -10.23227 -10.20682 -10.20629 -10.20108 -10.19648 -10.19550 -10.19258 -10.19197 -10.18687 -10.18478 -10.18456 -10.16146 -7.89987 -6.66027 -5.86334 -5.85716 -5.85698 -4.82396 -4.82192 -4.81959 -1.24167 -1.09360 -1.06649 -1.05293 -0.89681 -0.87358 -0.81907 -0.78946 -0.78013 -0.76308 -0.75884 -0.73889 -0.70196 -0.66035 -0.64367 -0.62486 -0.61724 -0.61534 -0.58108 -0.57342 -0.55038 -0.54947 -0.53730 -0.52957 -0.50116 -0.49081 -0.47959 -0.46902 -0.46541 -0.45651 -0.45394 -0.44792 -0.43933 -0.43415 -0.43091 -0.41502 -0.40454 -0.39067 -0.38374 -0.37881 -0.37762 -0.36707 -0.35881 -0.34805 -0.33510 -0.33434 -0.33261 -0.32390 -0.31291 -0.28789 -0.28057 -0.27385 -0.26976 -0.25448 -0.24888 -0.10885 -0.05154 -0.03456 -0.02885 -0.01243 -0.00265 0.00756 0.01346 0.01634 0.02060 0.02563 0.03025 0.03444 0.03650 0.03966 0.04208 0.04763 0.05136 0.05598 0.05617 0.06197 0.06731 0.07223 0.07374 0.07709 0.07771 0.08836 0.09042 0.09270 0.09474 0.09874 0.10271 0.10500 0.11156 0.11194 0.11695 0.11921 0.12220 0.12458 0.13060 0.13220 0.13568 0.13673 0.14039 0.14348 0.14663 0.14828 0.15130 0.15498 0.15978 0.16130 0.16594 0.16758 0.17026 0.17512 0.17554 0.17892 0.18255 0.18354 0.18525 0.18796 0.19197 0.19555 0.19769 0.19945 0.20324 0.20388 0.20829 0.20941 0.21040 0.21348 0.21784 0.22035 0.22264 0.22357 0.22831 0.23108 0.23428 0.23586 0.24009 0.24486 0.24885 0.24913 0.25016 0.25374 0.25821 0.26168 0.26257 0.26497 0.26839 0.26929 0.27285 0.28120 0.28608 0.28769 0.28987 0.29352 0.29950 0.30054 0.30448 0.30895 0.31105 0.31489 0.31634 0.31865 0.32254 0.32585 0.33078 0.33209 0.33804 0.34062 0.34232 0.34493 0.34923 0.35198 0.35743 0.36153 0.36472 0.36712 0.37273 0.38204 0.38731 0.38848 0.39551 0.40054 0.40212 0.40602 0.40822 0.41470 0.41996 0.42368 0.42648 0.43132 0.44036 0.44156 0.44744 0.44946 0.45349 0.46367 0.46574 0.46861 0.46926 0.47400 0.47505 0.47641 0.48020 0.48444 0.48848 0.49768 0.50080 0.50189 0.51360 0.51865 0.52394 0.52720 0.53332 0.53480 0.53663 0.53818 0.54455 0.54560 0.55472 0.56012 0.56238 0.56489 0.56868 0.57387 0.57752 0.58206 0.58310 0.58923 0.59086 0.59268 0.59435 0.59897 0.60291 0.60433 0.61046 0.61365 0.61671 0.62177 0.62759 0.63128 0.63494 0.63650 0.64043 0.64607 0.64976 0.65597 0.66415 0.66783 0.67457 0.67800 0.68003 0.68532 0.69121 0.69633 0.69951 0.70275 0.70817 0.71131 0.71656 0.72058 0.72764 0.72921 0.73953 0.74288 0.74785 0.75467 0.75871 0.76172 0.76695 0.76869 0.77576 0.78804 0.79356 0.79440 0.80151 0.80719 0.81609 0.82046 0.82650 0.83310 0.83674 0.84452 0.84712 0.85354 0.86174 0.86682 0.87099 0.88429 0.89351 0.89502 0.90108 0.90748 0.91715 0.91827 0.92710 0.93427 0.93669 0.94416 0.95155 0.95562 0.96284 0.97120 0.97758 0.98013 0.98394 0.98901 0.99795 1.00415 1.01392 1.01751 1.02307 1.03002 1.03842 1.03951 1.04369 1.04499 1.04655 1.05375 1.05945 1.06522 1.07275 1.07657 1.08077 1.09353 1.09942 1.09977 1.10425 1.11315 1.11346 1.11939 1.12001 1.12661 1.12813 1.13325 1.13626 1.14198 1.15021 1.15223 1.15905 1.17042 1.17768 1.18216 1.18444 1.18737 1.19210 1.19875 1.20198 1.21003 1.21863 1.21920 1.22190 1.22617 1.22782 1.23302 1.24020 1.24600 1.25259 1.25621 1.26062 1.26229 1.27260 1.27732 1.27988 1.28348 1.28736 1.29073 1.29742 1.30118 1.30396 1.30818 1.31124 1.32023 1.32191 1.32429 1.33200 1.33629 1.34003 1.34448 1.35261 1.35365 1.35990 1.36749 1.36985 1.37684 1.38303 1.38926 1.39291 1.39765 1.39991 1.40415 1.40733 1.41394 1.41524 1.42048 1.42451 1.43207 1.43426 1.43844 1.44736 1.45011 1.45234 1.46268 1.47193 1.47852 1.48393 1.49236 1.49516 1.50179 1.51392 1.51908 1.52472 1.52901 1.53939 1.54414 1.54792 1.55876 1.56759 1.57769 1.59173 1.59659 1.59968 1.60208 1.60939 1.61945 1.62835 1.63238 1.63899 1.64464 1.64873 1.66101 1.66611 1.67440 1.68264 1.68895 1.70053 1.70112 1.71274 1.71883 1.72236 1.73068 1.73849 1.74329 1.76675 1.77286 1.79273 1.80109 1.80935 1.81824 1.82499 1.83062 1.85095 1.85749 1.86824 1.89014 1.89283 1.89540 1.90751 1.92238 1.92775 1.93703 1.94462 1.95662 1.95967 1.96701 1.97418 1.98784 1.99378 2.00100 2.00852 2.01158 2.01894 2.02443 2.02899 2.04110 2.04674 2.05844 2.07517 2.07983 2.08377 2.10722 2.12698 2.13179 2.13484 2.14359 2.15085 2.15681 2.17138 2.19202 2.19998 2.20249 2.22779 2.24721 2.25940 2.27055 2.28218 2.29629 2.30699 2.30828 2.32083 2.33969 2.34373 2.35375 2.36387 2.36798 2.37161 2.38082 2.41225 2.41821 2.43059 2.44540 2.46282 2.46665 2.47678 2.48779 2.49879 2.51099 2.52222 2.52871 2.54812 2.57851 2.58562 2.59272 2.62749 2.63334 2.64700 2.66426 2.67706 2.69186 2.70527 2.71449 2.73798 2.74384 2.75925 2.76606 2.77375 2.78097 2.79447 2.80234 2.80527 2.81051 2.81278 2.82090 2.83124 2.84028 2.84740 2.86024 2.86713 2.87996 2.88473 2.88924 2.89211 2.89540 2.90683 2.91602 2.92467 2.93310 2.93771 2.94239 2.95464 2.96637 2.97481 2.98844 2.99292 2.99968 3.01551 3.04497 3.04750 3.06322 3.06551 3.07228 3.07435 3.09039 3.10648 3.12871 3.13128 3.13769 3.14524 3.16577 3.17319 3.17587 3.18937 3.20501 3.21921 3.22620 3.23139 3.24646 3.25007 3.25259 3.26102 3.27150 3.27427 3.28429 3.29179 3.29625 3.30064 3.31835 3.31921 3.33129 3.34126 3.34170 3.35682 3.36379 3.36964 3.38080 3.38663 3.39471 3.39964 3.40518 3.41454 3.42477 3.43165 3.43538 3.44288 3.45226 3.45352 3.46919 3.48997 3.50034 3.52360 3.52947 3.54438 3.55621 3.56760 3.57022 3.57805 3.59572 3.60008 3.60637 3.61949 3.63042 3.63782 3.64466 3.65183 3.65513 3.66410 3.67072 3.67322 3.68112 3.68426 3.69473 3.71404 3.72211 3.73482 3.74690 3.75199 3.76394 3.78958 3.79708 3.80602 3.81551 3.82438 3.82592 3.84117 3.86060 3.86940 3.87486 3.88675 3.94090 3.94641 3.95624 3.96740 3.97347 4.00086 4.02524 4.04047 4.07759 4.08867 4.09953 4.11711 4.14781 4.16969 4.17964 4.18408 4.19132 4.19426 4.21757 4.22239 4.22916 4.23974 4.25438 4.26319 4.26752 4.28259 4.28626 4.29942 4.30804 4.31992 4.32696 4.33109 4.33415 4.34999 4.35738 4.36011 4.37203 4.38759 4.39617 4.39856 4.41067 4.41413 4.42892 4.45026 4.45318 4.46134 4.47205 4.47572 4.47803 4.49741 4.51355 4.53601 4.53892 4.54177 4.55022 4.56379 4.57219 4.57374 4.58491 4.61113 4.61444 4.61722 4.62267 4.63453 4.68227 4.69815 4.71150 4.72316 4.72604 4.73364 4.75432 4.77502 4.78314 4.80671 4.81217 4.84453 4.86455 4.86882 4.87279 4.88458 4.90588 4.91959 4.96075 4.99258 5.00589 5.01342 5.02417 5.03456 5.04884 5.07405 5.09457 5.13699 5.14737 5.15718 5.16614 5.19174 5.20894 5.23686 5.26490 5.31514 5.32639 5.35311 5.37029 5.37980 5.41458 5.43185 5.44826 5.46621 5.47264 5.49221 5.51698 5.53446 5.54526 5.56833 5.59146 5.62283 5.62777 5.66129 5.69660 5.70285 5.71131 5.73284 5.76325 5.81904 5.82684 5.84534 5.87544 5.88114 5.91541 5.92422 5.93717 5.94877 5.95641 5.99102 6.00287 6.05673 6.17509 6.21322 6.22926 6.25081 6.34164 6.34642 6.41575 6.42372 6.62446 6.64352 6.77520 6.93394 7.07568 7.08676 7.09365 7.11279 7.14277 7.14770 7.15519 7.16893 7.17951 7.20585 7.20858 7.21812 7.22663 7.24099 7.26691 7.29312 7.31372 7.33100 7.33807 7.35564 7.37012 7.38335 7.40248 7.42300 7.42904 7.43715 7.45009 7.45742 7.46972 7.47451 7.48987 7.51167 7.53373 7.56198 7.60441 7.63275 7.64275 7.64672 7.66360 7.72127 7.78162 7.81211 7.83897 7.85935 7.88843 7.89030 7.91603 7.92257 7.94380 7.94907 7.95929 7.97437 7.98539 8.01504 8.04693 8.06999 8.12633 8.16331 8.21511 8.25171 8.25400 8.26023 8.26594 8.28956 8.33413 8.38576 8.42536 8.42934 8.47660 8.49240 8.53944 8.65464 9.36923 9.37164 10.31666 10.37168 10.73297 11.20437 11.27556 14.28616 14.28872 14.32041 14.34108 14.35031 14.37095 14.41283 14.41853 14.43478 14.46350 14.54613 14.55586 14.56416 14.57145 14.59528 14.65618 14.74179 14.80573 14.85327 14.92192 14.97284 15.05102 15.42161 17.53075 17.53746 17.90313 23.90770 24.05828 24.24201 24.50027 24.92597 24.93229 24.94181 25.00261 25.34468 25.34802 25.38776 25.44139 25.78290 25.79730 36.11725 50.18040 50.23204 50.33291 50.50001 164.22968 189.41979 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 S P O O O O N 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 -0.826836 1.067873 -0.554616 -0.413562 -0.446390 -0.458827 -0.061287 1.338669 0.781496 -0.701935 -0.104873 0.108905 -0.419301 -0.454561 -0.312351 0.050545 -0.351848 0.449305 -0.349145 -0.182382 -0.560816 0.165121 0.174154 0.171344 0.186437 0.157454 0.156755 0.168448 0.169788 0.156201 0.184668 0.181693 0.165710 0.188334 0.175831 -0.00000 -3.4327 0.5881 2.8027 4.4704 -195.7094 -118.3207 -129.0101 -3.0897 -20.8048 -5.6371 -48.0293 29.3594 18.6699 -3.0897 -20.8048 -5.6371 -199.6933 26.5991 13.4983 -10.6119 -24.0590 20.1046 6.2967 0.2159 26.7456 10.0999 -8151.9110 -2504.3714 -1100.7679 -12.4796 -249.3680 50.3361 -32.4439 -111.8610 -8.0576 -1485.0407 -1271.6595 -612.0786 -39.9240 -82.3712 -16.6609 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ11 ALCAMI 2024-09-19T00:00:00.000 0 Single Point EPN CONF61 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.5245371 RMSD=9.129e-09 Dipole=1.2769511,0.2920566,1.1736528 Quadrupole=-32.4663833,18.5803889,13.8859944,-15.4667389,12.5596662,6.4180048 PG=C01 [X(C14H14N1O4P1S1)] 0 3.3037306098 1.6391406525 -1.4560588557 0 1.9025639323 0.9406011979 -0.2957243061 0 0.4702786493 1.0037518921 -1.1341392087 0 1.638467802 1.7208530753 1.0842578792 0 -5.2488859228 -1.5079490879 -0.9132327604 0 -4.8643884916 -1.3466544371 1.2094657203 0 -4.5290802951 -1.1943367237 0.0348248587 0 2.0149764996 -0.7703019124 0.2697403496 0 -0.7425444742 0.4604862634 -0.7738314033 0 1.7840699394 -1.793317321 -0.6591979968 0 2.3567782774 -1.0779743865 1.5910043169 0 1.7073815289 3.1780089381 1.2329508824 0 1.8866259559 -3.1221469019 -0.2600471671 0 2.4601248399 -2.4120444839 1.9797029245 0 -1.5791978115 0.1045116013 -1.8350686725 0 -1.144897592 0.2878716192 0.5537329512 0 2.2241244259 -3.4319056723 1.0584064815 0 -3.218464449 -0.6164906729 -0.2470972616 0 -2.826681694 -0.4355483943 -1.5748815139 0 -2.3918146335 -0.2596065575 0.8168870128 0 0.4750304223 3.8580168717 0.674255681 0 1.5195519611 -1.5558093972 -1.6838573809 0 2.5330486583 -0.2869964032 2.308955673 0 1.7949040518 3.3209325017 2.309644641 0 2.6234674089 3.5315388927 0.7547224514 0 1.7012872671 -3.9142441467 -0.9764822889 0 2.7223319502 -2.6530080227 3.0037110763 0 -1.2356028141 0.252688274 -2.8509019674 0 -0.5000319675 0.5782697739 1.3703955404 0 2.3028336619 -4.4684749591 1.3669738023 0 -3.4850094084 -0.7192265409 -2.3843102319 0 -2.720134746 -0.4040175396 1.8368141067 0 0.5310964954 4.9277138955 0.8975808105 0 0.4067801593 3.7400024111 -0.4096069195 0 -0.4330186324 3.4581570917 1.1319085688