Gaussian 16 GINC-HAMILTON35 APULGAR Optimization Phenthoate CONF213 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 84 84 544 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C12H17O4PS2)] C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 303.2297609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2203,1.0831,.983;3.4366,1.7238,1.3111;2.1311,.8492,.2065;-.5965,-1.8787,-1.3245;1.947,1.3623,-1.2948;2.3422,-.7224,-.0445;-.5114,-1.9296,.9116;-.8034,.1729,-.2375;-2.249,.5233,.0215;-.6015,-1.3288,-.1268;-2.988,1.1368,-.9849;-2.8555,.2482,1.2456;-4.3192,1.4674,-.7753;-4.1843,.5855,1.454;-4.9196,1.1939,.445;-.5112,-3.3134,-1.4226;-1.8536,-3.975,-1.2217;3.0343,1.2941,-2.2269;2.7862,-1.5749,1.0153;-.5336,.5113,-1.2369;-2.5211,1.3578,-1.937;-2.2972,-.2258,2.0434;-4.8849,1.9416,-1.5669;-4.6463,.3722,2.4092;-5.9567,1.4553,.6113;-.1404,-3.4925,-2.4303;.2326,-3.6922,-.7202;-1.7472,-5.0468,-1.3938;-2.237,-3.839,-.211;-2.5924,-3.5973,-1.929;2.7779,1.9506,-3.0544;3.1617,.2781,-2.5994;3.9675,1.6378,-1.7779;3.8072,-1.3285,1.3066;2.7578,-2.5912,.6302;2.1378,-1.5061,1.8893; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246075/Gau-1090367.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246075/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CONF21 #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 Phenthoate CONF213 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.0758 1.8346 1.9208 1.5972 1.6054 1.318 1.4405 1.4337 1.4307 1.2031 1.5099 1.5193 1.089 1.3912 1.3934 1.3876 1.0832 1.3867 1.083 1.3872 1.0823 1.3889 1.0823 1.0824 1.51 1.0886 1.0909 1.0907 1.0895 1.0903 1.0869 1.0897 1.0911 1.09 1.0872 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 102.0569 111.0512 102.082 106.8448 118.2063 116.5039 100.5285 118.5349 120.5553 120.5529 107.7581 111.5767 108.5491 110.1257 108.8138 109.9429 119.1293 121.4387 119.4318 125.149 110.2861 124.5074 120.3556 119.7971 119.8473 120.0713 120.6124 119.316 120.0754 119.6874 120.2371 120.3099 119.5934 120.0967 119.755 120.1469 120.098 112.0058 104.3051 110.0196 110.7262 111.6118 107.8535 108.833 112.4275 111.3596 107.6634 107.7118 108.6713 106.7 110.8117 111.4781 109.2985 108.9479 109.5306 110.7277 106.6554 111.8171 109.293 109.1798 109.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 30 -179.9923 53.1158 -51.9573 -167.1375 71.8537 -49.4503 -176.2157 61.6678 -66.2656 -85.0152 39.7603 168.8015 1.6564 -175.683 81.5002 -158.6994 -43.2541 -163.4708 77.6371 -44.6316 -66.6049 174.5825 55.391 119.5606 -60.2931 -118.5273 61.619 2.0445 -177.8091 -141.4309 41.2091 98.9502 -78.4098 -20.9401 161.6998 179.8728 -0.1577 -0.2705 179.6989 179.8289 0.0569 -0.0243 -179.7963 0.3581 -179.8048 -179.6113 0.2257 0.2327 -179.7319 -179.9924 0.0431 -0.1486 179.7306 -179.9847 -0.1055 -0.1463 179.9745 179.8181 -0.0612 175.0183 -65.7993 56.4288 59.0505 178.2329 -59.5391 -61.1144 58.068 -179.704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 563 A 544 A 862 563 2003.2302922348 36 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= 544 RedAO= T EigKep= 1.58D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.51D-07 NBFU= 543 Berny optimization. local minimum Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00286 0.00390 0.00649 0.00931 0.01253 0.01372 0.01553 0.01660 0.01863 0.02186 0.02224 0.02237 0.02241 0.02247 0.02253 0.02255 0.02256 0.02814 0.03172 0.04822 0.05366 0.05464 0.05710 0.05937 0.06031 0.06463 0.08361 0.10214 0.10251 0.10724 0.10726 0.11684 0.12478 0.13435 0.13924 0.14566 0.15401 0.15892 0.15966 0.15986 0.15999 0.16001 0.16002 0.16004 0.16034 0.16044 0.16085 0.16105 0.16191 0.16239 0.18303 0.19068 0.20224 0.21233 0.22002 0.22033 0.23046 0.23419 0.23959 0.24703 0.24945 0.25177 0.25279 0.25899 0.26383 0.26651 0.30710 0.31899 0.33141 0.34577 0.34696 0.34745 0.34757 0.34773 0.34801 0.34838 0.34943 0.34947 0.35085 0.35125 0.35198 0.35612 0.35690 0.35707 0.35718 0.35720 0.37376 0.39394 0.40890 0.41289 0.43088 0.43409 0.45548 0.46977 0.47591 0.47766 0.49913 0.50869 0.52112 0.65608 1.04071 -4.97740007e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.99113 3.53673 3.68429 3.03944 3.05924 2.52165 2.76516 2.75077 2.74164 2.28761 2.86273 2.88656 2.05387 2.64298 2.64603 2.63359 2.04987 2.63251 2.04716 2.63547 2.04928 2.63703 2.04922 2.04935 2.86282 2.05878 2.06102 2.06736 2.06369 2.06557 2.05640 2.06164 2.06335 2.06222 2.05631 2.06221 1.75813 1.96592 1.77147 1.86503 2.06499 2.02859 1.73507 2.05409 2.11838 2.12794 1.88561 1.95338 1.86271 1.94506 1.91444 1.90069 2.07569 2.12278 2.08465 2.17936 1.91580 2.18748 2.10004 2.08756 2.09559 2.09608 2.09329 2.09381 2.09575 2.08951 2.09792 2.09918 2.08791 2.09609 2.09065 2.09645 2.09609 1.93472 1.80924 1.89397 1.95277 1.95936 1.90714 1.90615 1.94061 1.93196 1.89102 1.89147 1.90152 1.84138 1.91974 1.92517 1.92521 1.91978 1.93071 1.91992 1.84430 1.92900 1.92326 1.92890 1.91682 3.10351 0.87756 -0.93150 -2.97229 1.16313 -0.91465 -3.00315 1.11993 -1.09212 -1.39127 0.82014 3.05669 0.02936 -3.07833 1.44392 -2.74132 -0.71537 -3.07716 1.12982 -1.00457 -1.15635 3.05119 0.97843 1.88343 -1.24640 -2.24693 0.90643 -0.14072 3.01265 -2.34816 0.82752 1.82129 -1.28621 -0.29296 2.88272 -3.13751 0.00547 -0.00742 3.13556 3.13540 -0.01020 0.00563 -3.13996 0.00477 -3.13786 -3.13822 0.00234 -0.00120 3.14018 -3.13879 0.00259 -0.00028 3.14078 -3.14083 0.00022 -0.00150 3.14063 3.14031 -0.00075 3.08359 -1.11370 1.00245 1.07341 -3.12388 -1.00772 -1.07828 1.00762 3.12377 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 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-0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00011 -0.00013 -0.00013 -0.00039 -0.00040 -0.00037 0.00006 0.00006 0.00008 0.00003 0.00003 -0.00004 -0.00005 -0.00005 0.00017 0.00016 0.00017 -0.00003 -0.00002 -0.00002 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00007 0.00000 -0.00000 0.00003 0.00003 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00004 0.00004 0.00004 3.99111 3.53673 3.68432 3.03948 3.05927 2.52167 2.76515 2.75074 2.74163 2.28761 2.86275 2.88653 2.05386 2.64299 2.64601 2.63358 2.04987 2.63252 2.04715 2.63548 2.04928 2.63701 2.04922 2.04935 2.86284 2.05878 2.06102 2.06735 2.06368 2.06556 2.05640 2.06164 2.06335 2.06223 2.05631 2.06221 1.75815 1.96592 1.77145 1.86507 2.06504 2.02856 1.73504 2.05409 2.11839 2.12794 1.88557 1.95339 1.86271 1.94510 1.91444 1.90069 2.07568 2.12279 2.08466 2.17935 1.91580 2.18749 2.10003 2.08756 2.09560 2.09607 2.09329 2.09382 2.09575 2.08952 2.09791 2.09918 2.08790 2.09610 2.09065 2.09644 2.09610 1.93474 1.80924 1.89397 1.95276 1.95936 1.90714 1.90614 1.94060 1.93196 1.89103 1.89148 1.90153 1.84139 1.91974 1.92518 1.92521 1.91978 1.93069 1.91993 1.84430 1.92900 1.92325 1.92890 1.91682 3.10351 0.87752 -0.93151 -2.97240 1.16300 -0.91478 -3.00354 1.11953 -1.09249 -1.39122 0.82019 3.05677 0.02940 -3.07831 1.44388 -2.74136 -0.71542 -3.07699 1.12998 -1.00440 -1.15638 3.05117 0.97841 1.88333 -1.24648 -2.24703 0.90634 -0.14080 3.01258 -2.34816 0.82752 1.82132 -1.28619 -0.29295 2.88272 -3.13749 0.00550 -0.00742 3.13557 3.13538 -0.01022 0.00563 -3.13997 0.00477 -3.13786 -3.13823 0.00233 -0.00120 3.14017 -3.13879 0.00259 -0.00028 3.14077 -3.14084 0.00022 -0.00149 3.14064 3.14032 -0.00073 3.08361 -1.11368 1.00247 1.07343 -3.12385 -1.00770 -1.07824 1.00766 3.12381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000844 0.000158 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.823514e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.112 1.8716 1.9496 1.6084 1.6189 1.3344 1.4633 1.4556 1.4508 1.2106 1.5149 1.5275 1.0869 1.3986 1.4002 1.3936 1.0847 1.3931 1.0833 1.3946 1.0844 1.3955 1.0844 1.0845 1.5149 1.0895 1.0906 1.094 1.0921 1.0931 1.0882 1.091 1.0919 1.0913 1.0882 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 100.7332 112.6392 101.4979 106.8586 118.3149 116.2296 99.412 117.6906 121.374 121.9219 108.0375 111.9205 106.7252 111.4439 109.6892 108.9017 118.9284 121.6263 119.4419 124.868 109.7672 125.3336 120.3232 119.6083 120.0684 120.0964 119.9365 119.9667 120.0778 119.7203 120.2018 120.2742 119.6284 120.0974 119.7852 120.1176 120.0972 110.8511 103.662 108.5163 111.8855 112.2632 109.2711 109.2144 111.1889 110.6934 108.3473 108.3734 108.9493 105.5034 109.9932 110.304 110.3065 109.9954 110.6216 110.0036 105.6706 110.5233 110.1946 110.5178 109.8256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 177.8178 50.2806 -53.371 -170.2995 66.6422 -52.4055 -172.0678 64.167 -62.5739 -79.7141 46.9904 175.1353 1.6824 -176.3754 82.7305 -157.066 -40.9877 -176.3082 64.7339 -57.5576 -66.2538 174.8201 56.0601 107.9125 -71.4132 -128.7397 51.9346 -8.0625 172.6119 -134.5398 47.4135 104.3522 -73.6945 -16.7856 165.1677 -179.766 0.3136 -0.4253 179.6543 179.6449 -0.5844 0.3226 -179.9067 0.2733 -179.7859 -179.8066 0.1342 -0.0686 179.9189 -179.8392 0.1483 -0.0159 179.9534 -179.9565 0.0129 -0.0861 179.9446 179.9265 -0.0429 176.6767 -63.8104 57.4364 61.5019 -178.9851 -57.7383 -61.7808 57.7322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0405109024 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2203,1.0831,.983;3.4366,1.7238,1.3111;2.1311,.8492,.2065;-.5965,-1.8787,-1.3245;1.947,1.3623,-1.2948;2.3422,-.7223,-.0445;-.5114,-1.9296,.9116;-.8033,.1729,-.2375;-2.249,.5233,.0215;-.6015,-1.3288,-.1268;-2.988,1.1368,-.9849;-2.8555,.2482,1.2456;-4.3192,1.4674,-.7753;-4.1843,.5855,1.454;-4.9196,1.1939,.445;-.5112,-3.3134,-1.4226;-1.8536,-3.975,-1.2217;3.0343,1.2941,-2.2269;2.7861,-1.5749,1.0153;-.5336,.5113,-1.2369;-2.5211,1.3577,-1.937;-2.2972,-.2258,2.0434;-4.8848,1.9416,-1.5669;-4.6463,.3722,2.4092;-5.9567,1.4553,.6113;-.1404,-3.4925,-2.4303;.2326,-3.6922,-.7202;-1.7472,-5.0468,-1.3938;-2.237,-3.839,-.211;-2.5924,-3.5973,-1.929;2.7779,1.9506,-3.0544;3.1617,.2781,-2.5994;3.9675,1.6378,-1.778;3.8072,-1.3285,1.3066;2.7578,-2.5912,.6302;2.1378,-1.5061,1.8893; 0.000000 3.295831 0.000000 2.075768 1.920771 0.000000 3.842398 6.015866 4.150383 0.000000 2.871866 3.023285 1.597163 4.120070 0.000000 2.969448 3.003167 1.605434 3.407597 2.462806 0.000000 3.101159 5.393893 3.899043 2.238317 4.663623 3.242658 0.000000 1.834615 4.772877 3.043941 2.331024 3.177579 3.276158 2.413829 0.000000 2.708386 5.952330 4.396137 3.211261 4.476976 4.757642 3.135028 1.509900 0.000000 2.779221 5.262290 3.510256 1.317952 3.886028 3.006603 1.203077 1.519282 2.483271 0.000000 3.764101 6.847698 5.263738 3.863602 4.949820 5.722864 4.374123 2.502019 1.391157 3.537049 0.000000 3.197874 6.463079 5.129026 4.028865 5.546018 5.442583 3.216994 2.533032 1.393438 3.074195 2.404597 0.000000 4.883277 8.035600 6.553827 5.035557 6.288590 7.050068 5.374477 3.784996 2.410808 4.696921 1.387637 2.777192 0.000000 4.457595 7.706747 6.442857 5.163748 6.764043 6.822815 4.484404 3.802911 2.408555 4.358881 2.771912 1.386721 2.401192 0.000000 5.169194 8.417649 7.063180 5.591178 7.085601 7.526314 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5.270603 3.209287 5.910262 5.923095 7.013035 7.023714 7.511476 1.089458 2.170804 5.138371 4.722058 4.188410 5.790538 5.815339 7.669364 7.688318 8.468844 0.000000 5.050692 6.480462 4.830580 2.084291 5.074789 3.483891 2.470306 4.019038 4.979668 2.554281 5.979456 5.304300 7.061754 6.500436 7.290928 1.090644 2.176351 5.474578 3.534034 4.283391 6.117278 4.889310 7.904408 6.996495 8.267195 1.777845 0.000000 6.920534 8.877633 7.106957 3.390796 7.105344 5.921181 4.066423 5.449656 5.862551 4.103896 6.591982 5.994771 7.343883 6.814091 7.446663 2.140735 1.093998 7.489494 6.018167 5.670694 6.819872 5.756994 8.068634 7.195153 8.235019 2.509169 2.517075 0.000000 5.685367 8.099029 6.324772 2.754074 6.499694 5.384599 2.792921 4.224755 4.387679 2.962957 5.247517 4.307547 5.917297 5.103576 5.856102 2.164156 1.092057 7.210874 5.483925 4.694503 5.685651 4.044222 6.752681 5.445051 6.657276 3.078948 2.520686 1.772443 0.000000 6.259530 8.608172 6.703090 2.697492 6.441588 5.848027 3.927345 4.527405 4.710532 3.536027 5.164207 5.048221 5.857540 5.756056 6.129231 2.158723 1.093050 6.945706 6.305514 4.598310 5.326374 5.123551 6.474577 6.311690 6.908247 2.507503 3.079705 1.773539 1.778368 0.000000 4.877174 4.584923 3.540591 4.784656 2.037128 3.970110 6.160145 4.721235 5.949737 5.186730 6.059830 7.220340 7.388304 8.364002 8.440960 5.720971 7.029035 1.088199 5.372535 3.839603 5.288190 7.444556 7.724674 9.330408 9.453018 5.367422 5.997345 7.758272 7.529333 7.024704 0.000000 4.685054 4.108140 2.973672 4.109181 2.096442 2.713035 5.281844 4.559567 6.003864 4.528849 6.483579 7.087054 7.873134 8.375282 8.722983 4.736767 6.198346 1.090972 3.964538 3.951153 5.939261 7.063901 8.407570 9.232605 9.788797 4.384157 4.756027 6.789949 6.712952 6.441737 1.788409 0.000000 4.782912 3.286130 2.926548 5.480059 2.100982 3.466906 6.315129 5.221779 6.591669 5.594596 6.973401 7.695805 8.329412 8.940629 9.224067 6.325246 7.759066 1.091875 4.656379 4.619221 6.372676 7.715621 8.800617 9.811756 10.268167 6.098224 6.296006 8.436384 8.147306 7.981784 1.785764 1.794849 0.000000 4.317647 3.165662 2.997975 5.044333 4.252404 2.092594 4.270586 5.079074 6.419620 4.550979 7.565105 6.762962 8.808539 8.129521 9.059243 5.300000 6.573465 4.594001 1.091282 5.398681 7.612403 6.132110 9.701480 8.583295 10.105015 5.638070 4.521593 7.015112 6.556993 7.361104 5.655614 4.220052 4.611261 0.000000 4.497654 4.511016 3.552043 3.844270 4.468810 2.035135 3.212248 4.583780 5.882041 3.581663 7.060845 6.183343 8.279656 7.545256 8.493396 3.738974 4.959496 4.807381 1.088152 4.935898 7.160978 5.539369 9.191866 7.989321 9.533528 4.121707 2.838030 5.292769 5.012836 5.827623 5.732425 4.164402 5.186103 1.787410 0.000000 3.304821 3.709500 2.932124 4.117455 4.288819 2.099018 2.724639 3.915666 5.052175 3.283018 6.332373 5.163767 7.462132 6.499769 7.536428 4.475317 5.506760 5.084060 1.091276 4.536659 6.590599 4.429257 8.433714 6.872426 8.551219 5.123327 3.737383 6.065652 5.252941 6.306167 6.024656 4.799687 5.390207 1.793485 1.783379 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4256,-.6074;3.7381,-1.7514,-.6908;2.2569,-.6941,.0086;-.575,2.0433,.7657;2.0635,-.6133,1.6033;2.2816,.8876,-.3355;-.6524,1.4927,-1.4215;-.7688,-.2424,.2854;-2.1841,-.7655,.1508;-.6467,1.1825,-.2514;-2.8104,-1.3189,1.2723;-2.8707,-.7204,-1.0687;-4.1101,-1.8133,1.18;-4.169,-1.2174,-1.1582;-4.7921,-1.7638,-.0355;-.5352,3.4709,.4468;-1.9312,4.0096,.21;3.0649,.0081,2.4577;2.5435,1.377,-1.6759;-.4731,-.2511,1.3312;-2.2789,-1.3604,2.217;-2.3927,-.2949,-1.9428;-4.5875,-2.2371,2.0566;-4.6942,-1.1774,-2.1061;-5.8032,-2.149,-.1082;-.071,3.9179,1.3252;.1153,3.6149,-.4167;-1.8758,5.0877,.0328;-2.3923,3.5412,-.6621;-2.5654,3.836,1.0831;2.7097,-.1381,3.4759;3.1391,1.0728,2.2318;4.0319,-.4814,2.3257;3.5688,1.1413,-1.9657;2.4053,2.4553,-1.6273;1.8363,.945,-2.3859; 0.4024987 0.2048156 0.1667717 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 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= 544 RedAO= T EigKep= 1.69D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.68D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 -1.14303225e+00 2.03560229e+00 1.63212825e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003221211 0.008625926 0.008933438 0.012357579 0.007418760 0.008292580 -0.005412743 0.001259266 0.000194300 0.000373139 0.003612913 -0.012149642 -0.005843690 0.001133827 -0.001783363 -0.000089575 -0.002658143 -0.007893961 0.001581242 -0.008602220 0.011865589 -0.002130929 0.000603560 -0.005759983 0.001142076 -0.000694082 -0.000662667 -0.001151763 0.007319705 0.001325420 0.001558109 0.001311283 -0.004608221 0.001033978 -0.002453000 0.004593156 -0.002317059 0.002137733 -0.003747869 -0.002082657 -0.000946632 0.004198277 -0.005032251 0.001068688 0.000999556 0.002891120 -0.011781503 -0.002658789 -0.003368733 -0.001836099 0.000740573 0.008619584 0.000166578 -0.009776351 0.004026136 -0.009790008 0.008029884 0.001328170 -0.001222576 0.000937725 0.000759413 0.000069420 -0.000919122 0.001078788 -0.000869015 -0.000381287 -0.000823098 0.000736783 -0.001088922 -0.000678094 -0.000335466 0.001369613 -0.001453591 0.000318322 0.000233843 0.000247294 0.001188775 -0.001406960 0.000177327 0.002253272 0.001897549 0.000585807 -0.002365221 -0.000417455 0.000404028 0.001587984 0.001871303 -0.000740845 0.001689189 -0.001519181 -0.001418684 0.001206142 -0.000587993 -0.001054932 -0.002254907 0.000780832 0.000367280 0.000866671 0.001401962 0.001324755 0.000884734 -0.000714908 -0.000786141 -0.000746687 -0.001510118 -0.002249828 0.001096029 -0.000078808 0.012357579 0.004048404 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1906.56984133326 -1906.56984206580 -0.000000732543 -1906.56984206718 -0.000000001383 -1906.56984207473 -0.000000007552 -1906.56984207500 -0.000000000263 -1906.56984207507 -0.000000000074 -1906.56984207492 0.000000000153 -1906.56984207486 0.000000000062 -1906.56984207 8 1.901723709939e+03 -8.489879254260e+03 2.687560751604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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) PT99116.400S 2024-05-16T20:35:10.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.017670 -0.320902 -0.100691 0.090242 -0.068636 -0.110839 -0.255302 0.410655 0.916047 -0.884941 0.172761 -0.751744 -0.274378 -0.484394 -0.202504 -0.087364 -0.437037 -0.381666 -0.346357 0.304337 0.150548 0.173021 0.160837 0.161213 0.160671 0.176715 0.186562 0.165455 0.163524 0.159348 0.186322 0.187768 0.203087 0.203107 0.185913 0.206296 -0.00000 -88.87238 -88.81873 -77.19812 -19.18022 -19.16768 -19.16758 -19.12661 -10.32048 -10.23645 -10.22876 -10.22716 -10.22467 -10.20168 -10.18297 -10.18137 -10.18048 -10.18003 -10.17969 -10.16185 -7.95873 -7.90654 -6.68041 -5.92261 -5.91884 -5.91239 -5.87091 -5.86331 -5.86301 -4.84263 -4.84198 -4.84055 -1.12251 -1.08893 -1.04551 -1.03696 -0.87629 -0.82923 -0.78512 -0.77294 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1.02175 1.02979 1.04126 1.04832 1.06596 1.06706 1.08169 1.08229 1.09214 1.10064 1.11579 1.12720 1.13680 1.14283 1.15702 1.17259 1.19188 1.19583 1.20369 1.21229 1.23928 1.25312 1.26673 1.27082 1.27909 1.29945 1.31668 1.32674 1.34404 1.35286 1.36565 1.38859 1.40062 1.41373 1.42538 1.45768 1.46511 1.47466 1.48058 1.48906 1.50279 1.51350 1.52511 1.53472 1.53989 1.54996 1.55590 1.55819 1.56853 1.56977 1.57415 1.58500 1.58953 1.59695 1.60028 1.61231 1.62215 1.63132 1.63668 1.64787 1.65509 1.65932 1.66394 1.67167 1.67618 1.68249 1.69640 1.70477 1.71973 1.72674 1.73796 1.74979 1.75220 1.76193 1.76580 1.76988 1.77824 1.78895 1.79088 1.80103 1.82269 1.83234 1.84445 1.84947 1.86003 1.86809 1.88311 1.88631 1.90023 1.92469 1.93634 1.94369 1.94632 1.95224 1.96253 1.97795 1.98582 1.99687 2.00767 2.01552 2.03043 2.04279 2.04953 2.06181 2.08764 2.09710 2.11337 2.12880 2.14289 2.15757 2.16790 2.16942 2.19069 2.19168 2.21416 2.25513 2.26904 2.30228 2.33653 2.36070 2.36478 2.38301 2.40415 2.41460 2.42112 2.44606 2.46385 2.46603 2.49157 2.49628 2.50443 2.51390 2.52012 2.53289 2.54205 2.57742 2.58951 2.59813 2.61220 2.62393 2.63753 2.64759 2.65128 2.66163 2.67085 2.69132 2.70320 2.70929 2.71462 2.72842 2.76026 2.76295 2.77627 2.78992 2.79173 2.80006 2.80610 2.81415 2.84055 2.84731 2.85193 2.87215 2.88157 2.88741 2.90368 2.90578 2.92346 2.92951 2.93832 2.94960 2.95806 2.97650 2.99491 3.01847 3.04088 3.05885 3.07256 3.08998 3.09365 3.11203 3.12697 3.16428 3.18916 3.20938 3.22969 3.27599 3.29743 3.34299 3.37965 3.39680 3.41047 3.42320 3.49768 3.54770 3.58525 3.62936 3.69138 3.69621 3.78641 3.79875 3.81035 3.81749 3.82087 3.82588 3.85604 3.98236 3.98897 4.00228 4.03154 4.03381 4.11663 4.13857 4.14934 4.18484 4.24348 4.30560 4.84468 5.04877 5.08155 5.10613 5.10934 5.12201 5.22593 5.25375 5.39352 5.45503 5.49622 5.62957 5.89143 7.15120 7.96218 8.02016 13.93749 13.95786 14.03391 17.35196 17.35830 17.37841 17.47446 17.49328 17.54121 23.60159 23.81861 23.85014 23.87611 23.91473 23.93685 23.95190 23.96013 23.99101 24.06975 24.09467 24.18836 49.89340 49.90309 49.92637 50.01882 163.27829 189.15891 189.22447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.054375 -0.340741 -0.169532 0.087287 -0.071283 -0.120212 -0.236944 0.695512 1.077612 -1.115387 0.192499 -0.943560 -0.316578 -0.504994 -0.199800 -0.055159 -0.444210 -0.336790 -0.295206 0.303038 0.155519 0.169549 0.162856 0.163154 0.162691 0.179069 0.187803 0.166582 0.164076 0.160277 0.185344 0.191784 0.201088 0.204353 0.187573 0.207103 -0.00000 -1.13540843e+00 2.23982967e+00 1.45029201e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8859 5.6931 3.6863 7.3708 -130.1175 -130.6241 -127.0996 17.2178 5.0289 -1.8766 -0.8371 -1.3437 2.1808 17.2178 5.0289 -1.8766 -73.8241 115.9505 33.4017 -19.0382 20.8441 23.0267 18.3481 5.7535 14.7046 -6.9471 -5570.4059 -2399.5779 -996.3698 344.1487 149.2448 -2.7370 5.6952 70.9728 -19.9012 -1395.7320 -997.9765 -613.1492 -54.2513 -28.8424 60.2041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1906.5698421 5.722E-9 6.057E-6 1.3843947,-2.0897493,0.7053546,-11.0917102,-7.0105133,-2.4968821 C01 [X(C12H17O4P1S2)] -0.9784062 -1.8343621 -2.0216758 0.000002958 0.000001042 -0.000001293 0.000011738 0.000006507 0.000012194 -0.000018450 0.000004406 0.000010231 0.000011472 -0.000006011 -0.000019541 -0.000000831 -0.000004035 -0.000023775 0.000003145 -0.000006915 -0.000000533 0.000004287 0.000000350 -0.000002151 0.000004500 -0.000008697 -0.000003591 -0.000007217 -0.000001867 0.000010846 -0.000005980 0.000014219 0.000019150 -0.000006339 0.000003602 -0.000005131 0.000007873 -0.000002074 -0.000003821 0.000006036 -0.000002040 -0.000005541 -0.000009974 0.000001797 -0.000003577 -0.000000015 -0.000008184 0.000007346 0.000000688 0.000004431 0.000000673 -0.000004590 -0.000007234 0.000000702 -0.000009702 0.000009903 0.000011617 -0.000000194 0.000000648 0.000002187 -0.000000647 -0.000000379 0.000001291 0.000000240 -0.000001309 0.000000971 -0.000000821 -0.000002074 -0.000001545 -0.000002432 -0.000002190 0.000000451 -0.000000499 -0.000003881 -0.000000765 -0.000001603 -0.000002799 -0.000001726 0.000000232 0.000001433 -0.000001251 0.000002570 0.000000892 -0.000000554 0.000003932 0.000000348 -0.000002712 0.000003001 -0.000001033 -0.000003577 0.000003382 0.000000683 -0.000001801 0.000000109 0.000002797 0.000000746 0.000002411 0.000002039 0.000001004 0.000000931 0.000002355 0.000002076 -0.000000058 0.000001596 0.000001102 0.000000693 0.000001356 -0.000000669 -0.000000848 0.000000316 0.000000966 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2167,1.223,.9638;3.5408,1.8198,1.1238;2.1373,.8713,.1587;-.4665,-1.7898,-1.333;1.9045,1.2261,-1.3927;2.3099,-.734,.0401;-.5268,-1.8879,.9208;-.8444,.2397,-.2236;-2.2953,.5713,.0591;-.5828,-1.2612,-.1133;-3.0003,1.3584,-.8571;-2.939,.1211,1.2183;-4.3349,1.6851,-.6236;-4.2724,.4511,1.4499;-4.9737,1.2323,.5305;-.2931,-3.2393,-1.4321;-1.6292,-3.9489,-1.3526;2.9305,.9657,-2.3919;2.6529,-1.5554,1.1858;-.5817,.5703,-1.2251;-2.5027,1.7134,-1.7532;-2.4001,-.4878,1.9341;-4.8732,2.2932,-1.3422;-4.7638,.0973,2.3495;-6.0119,1.4867,.7132;.1821,-3.3759,-2.4029;.3927,-3.5606,-.6473;-1.4749,-5.0234,-1.4887;-2.1034,-3.79,-.3818;-2.3017,-3.5953,-2.1384;2.534,1.3598,-3.3255;3.1038,-.108,-2.4775;3.8547,1.4848,-2.1301;3.662,-1.3177,1.5267;2.6079,-2.5841,.8339;1.9322,-1.408,1.9918; Gaussian 16 GINC-HAMILTON35 APULGAR Optimization Phenthoate CONF213 octanol EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2167,1.223,.9638;3.5408,1.8198,1.1238;2.1373,.8713,.1587;-.4665,-1.7898,-1.333;1.9045,1.2261,-1.3927;2.3099,-.734,.0401;-.5268,-1.8879,.9208;-.8444,.2397,-.2236;-2.2953,.5713,.0591;-.5828,-1.2612,-.1133;-3.0003,1.3584,-.8571;-2.939,.1211,1.2183;-4.3349,1.6851,-.6236;-4.2724,.4511,1.4499;-4.9737,1.2323,.5305;-.2931,-3.2393,-1.4321;-1.6292,-3.9489,-1.3526;2.9305,.9657,-2.3919;2.6529,-1.5554,1.1858;-.5817,.5703,-1.2251;-2.5027,1.7134,-1.7532;-2.4001,-.4878,1.9341;-4.8732,2.2932,-1.3422;-4.7638,.0973,2.3495;-6.0119,1.4868,.7132;.1821,-3.3759,-2.4029;.3927,-3.5606,-.6473;-1.4749,-5.0234,-1.4887;-2.1034,-3.79,-.3818;-2.3017,-3.5953,-2.1384;2.534,1.3598,-3.3255;3.1038,-.108,-2.4775;3.8547,1.4848,-2.1301;3.662,-1.3177,1.5268;2.6079,-2.5841,.8339;1.9322,-1.408,1.9918; Optimization Phenthoate CONF213 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CONF213/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 1 2 3 3 4 4 5 6 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 3 8 3 5 6 10 16 18 19 10 9 10 20 11 12 13 21 14 22 15 23 15 24 25 17 26 27 28 29 30 31 32 33 34 35 36 2.112 1.8716 1.9496 1.6084 1.6189 1.3344 1.4633 1.4556 1.4508 1.2106 1.5149 1.5275 1.0869 1.3986 1.4002 1.3936 1.0847 1.3931 1.0833 1.3946 1.0844 1.3955 1.0844 1.0845 1.5149 1.0895 1.0906 1.094 1.0921 1.0931 1.0882 1.091 1.0919 1.0913 1.0882 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 1 1 1 2 2 5 10 3 3 1 1 1 9 9 10 8 8 11 4 4 7 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14 4 4 4 17 17 26 16 16 16 28 28 29 5 5 5 31 31 32 6 6 6 34 34 35 1 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 8 2 5 6 5 6 6 16 18 19 9 10 20 10 20 20 11 12 12 7 8 8 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 17 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 100.7332 112.6392 101.4979 106.8586 118.3149 116.2296 99.412 117.6906 121.374 121.9219 108.0375 111.9205 106.7252 111.4439 109.6892 108.9017 118.9284 121.6263 119.4419 124.868 109.7672 125.3336 120.3232 119.6083 120.0684 120.0964 119.9365 119.9667 120.0778 119.7203 120.2018 120.2742 119.6284 120.0974 119.7852 120.1176 120.0972 110.8511 103.662 108.5163 111.8855 112.2632 109.2711 109.2144 111.1889 110.6934 108.3473 108.3734 108.9493 105.5034 109.9932 110.304 110.3065 109.9954 110.6216 110.0036 105.6706 110.5233 110.1946 110.5178 109.8256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 8 3 3 3 1 2 6 1 2 5 16 16 10 10 10 3 3 3 3 3 3 1 1 10 10 20 20 1 1 9 9 20 20 8 8 12 12 8 8 11 11 9 9 21 21 9 9 22 22 11 11 23 23 12 12 24 24 4 4 4 26 26 26 27 27 27 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 3 3 3 8 8 8 5 5 5 6 6 6 10 10 16 16 16 18 18 18 19 19 19 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 5 6 9 10 20 18 18 18 19 19 19 7 8 17 26 27 31 32 33 34 35 36 11 12 11 12 11 12 4 7 4 7 4 7 13 21 13 21 14 22 14 22 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25 28 29 30 28 29 30 28 29 30 177.8178 50.2806 -53.371 -170.2995 66.6422 -52.4055 -172.0678 64.167 -62.5739 -79.7141 46.9904 175.1353 1.6824 -176.3754 82.7305 -157.066 -40.9877 -176.3082 64.7339 -57.5576 -66.2538 174.8201 56.0601 107.9125 -71.4132 -128.7397 51.9346 -8.0625 172.6119 -134.5398 47.4135 104.3522 -73.6945 -16.7856 165.1677 -179.766 0.3136 -0.4253 179.6543 179.6449 -0.5844 0.3226 -179.9067 0.2733 -179.7859 -179.8066 0.1342 -0.0686 179.9189 -179.8392 0.1483 -0.0159 179.9534 -179.9565 0.0129 -0.0861 179.9446 179.9265 -0.0429 176.6767 -63.8104 57.4364 61.5019 -178.9851 -57.7383 -61.7808 57.7322 178.979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00149 0.00184 0.00250 0.00317 0.00444 0.00550 0.00656 0.01585 0.01717 0.01737 0.01766 0.01817 0.02089 0.02357 0.02378 0.02499 0.02683 0.02870 0.02884 0.04326 0.04458 0.04513 0.04542 0.05054 0.06014 0.06176 0.07518 0.08246 0.08347 0.08351 0.08390 0.09446 0.09671 0.10532 0.10813 0.10841 0.11499 0.11978 0.12200 0.12282 0.12330 0.12389 0.12707 0.12726 0.13132 0.13859 0.13951 0.14883 0.15696 0.16013 0.16476 0.17062 0.18400 0.18714 0.18739 0.18763 0.18850 0.19037 0.19349 0.19397 0.20364 0.21652 0.21769 0.22773 0.23437 0.23860 0.26528 0.28846 0.29334 0.29447 0.30908 0.31699 0.32035 0.33444 0.33575 0.33769 0.33787 0.33797 0.34234 0.34311 0.34321 0.34631 0.34902 0.35028 0.35190 0.35375 0.35452 0.35595 0.35678 0.35758 0.36239 0.36417 0.37464 0.41049 0.41734 0.42112 0.46178 0.46201 0.46781 0.50276 0.83060 Angle between quadratic step and forces= 76.19 degrees. 1 2 0.00068071 0.00000027 0.00000020 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 A60 A61 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 3.99113 3.53673 3.68429 3.03944 3.05924 2.52165 2.76516 2.75077 2.74164 2.28761 2.86273 2.88656 2.05387 2.64298 2.64603 2.63359 2.04987 2.63251 2.04716 2.63547 2.04928 2.63703 2.04922 2.04935 2.86282 2.05878 2.06102 2.06736 2.06369 2.06557 2.05640 2.06164 2.06335 2.06222 2.05631 2.06221 1.75813 1.96592 1.77147 1.86503 2.06499 2.02859 1.73507 2.05409 2.11838 2.12794 1.88561 1.95338 1.86271 1.94506 1.91444 1.90069 2.07569 2.12278 2.08465 2.17936 1.91580 2.18748 2.10004 2.08756 2.09559 2.09608 2.09329 2.09381 2.09575 2.08951 2.09792 2.09918 2.08791 2.09609 2.09065 2.09645 2.09609 1.93472 1.80924 1.89397 1.95277 1.95936 1.90714 1.90615 1.94061 1.93196 1.89102 1.89147 1.90152 1.84138 1.91974 1.92517 1.92521 1.91978 1.93071 1.91992 1.84430 1.92900 1.92326 1.92890 1.91682 3.10351 0.87756 -0.93150 -2.97229 1.16313 -0.91465 -3.00315 1.11993 -1.09212 -1.39127 0.82014 3.05669 0.02936 -3.07833 1.44392 -2.74132 -0.71537 -3.07716 1.12982 -1.00457 -1.15635 3.05119 0.97843 1.88343 -1.24640 -2.24693 0.90643 -0.14072 3.01265 -2.34816 0.82752 1.82129 -1.28621 -0.29296 2.88272 -3.13751 0.00547 -0.00742 3.13556 3.13540 -0.01020 0.00563 -3.13996 0.00477 -3.13786 -3.13822 0.00234 -0.00120 3.14018 -3.13879 0.00259 -0.00028 3.14078 -3.14083 0.00022 -0.00150 3.14063 3.14031 -0.00075 3.08359 -1.11370 1.00245 1.07341 -3.12388 -1.00772 -1.07828 1.00762 3.12377 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00007 0.00006 0.00003 0.00006 -0.00001 -0.00006 0.00001 -0.00001 0.00003 -0.00004 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00004 0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00006 0.00002 0.00005 -0.00004 -0.00001 -0.00005 -0.00093 -0.00096 -0.00090 0.00016 0.00018 0.00018 0.00022 0.00023 -0.00028 -0.00031 -0.00033 -0.00038 -0.00038 -0.00037 0.00034 0.00034 0.00036 -0.00011 -0.00012 -0.00010 -0.00012 -0.00011 -0.00012 -0.00038 -0.00037 -0.00034 -0.00033 -0.00033 -0.00032 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00012 -0.00011 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00007 -0.00006 -0.00006 -0.00001 0.00007 0.00006 0.00003 0.00006 -0.00001 -0.00006 0.00001 -0.00001 0.00003 -0.00004 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00004 0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00001 -0.00004 0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00006 0.00002 0.00005 -0.00004 -0.00001 -0.00005 -0.00093 -0.00096 -0.00090 0.00016 0.00018 0.00018 0.00022 0.00023 -0.00028 -0.00031 -0.00033 -0.00038 -0.00038 -0.00037 0.00034 0.00034 0.00036 -0.00011 -0.00012 -0.00010 -0.00012 -0.00011 -0.00012 -0.00038 -0.00037 -0.00034 -0.00033 -0.00033 -0.00032 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00012 -0.00011 -0.00010 -0.00011 -0.00009 -0.00009 -0.00009 -0.00007 -0.00006 3.99107 3.53672 3.68436 3.03950 3.05928 2.52171 2.76515 2.75072 2.74165 2.28760 2.86276 2.88652 2.05386 2.64300 2.64600 2.63357 2.04987 2.63253 2.04716 2.63549 2.04928 2.63701 2.04922 2.04935 2.86284 2.05878 2.06102 2.06736 2.06368 2.06557 2.05640 2.06165 2.06335 2.06223 2.05631 2.06221 1.75813 1.96594 1.77146 1.86507 2.06502 2.02855 1.73503 2.05407 2.11835 2.12793 1.88558 1.95341 1.86272 1.94504 1.91444 1.90070 2.07568 2.12277 2.08467 2.17934 1.91578 2.18752 2.10002 2.08755 2.09561 2.09607 2.09329 2.09382 2.09575 2.08953 2.09790 2.09917 2.08790 2.09611 2.09065 2.09643 2.09610 1.93477 1.80923 1.89396 1.95273 1.95937 1.90714 1.90613 1.94063 1.93194 1.89103 1.89148 1.90153 1.84139 1.91978 1.92517 1.92519 1.91978 1.93068 1.91993 1.84429 1.92898 1.92326 1.92892 1.91682 3.10357 0.87758 -0.93145 -2.97233 1.16311 -0.91470 -3.00408 1.11896 -1.09302 -1.39111 0.82032 3.05686 0.02959 -3.07810 1.44364 -2.74163 -0.71570 -3.07753 1.12944 -1.00494 -1.15601 3.05153 0.97879 1.88332 -1.24651 -2.24704 0.90631 -0.14083 3.01252 -2.34854 0.82715 1.82095 -1.28655 -0.29330 2.88240 -3.13751 0.00547 -0.00742 3.13557 3.13540 -0.01021 0.00562 -3.13998 0.00477 -3.13785 -3.13822 0.00234 -0.00120 3.14017 -3.13877 0.00260 -0.00028 3.14078 -3.14084 0.00022 -0.00150 3.14063 3.14032 -0.00074 3.08347 -1.11381 1.00235 1.07330 -3.12397 -1.00781 -1.07836 1.00755 3.12371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.003820 0.000681 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.131676e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 1994.0664264157 36 36 36 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 -0.0414335639 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.381082 0.000000 2.112016 1.949642 0.000000 3.849547 5.926547 4.010751 0.000000 2.898589 3.059868 1.608402 3.836761 0.000000 3.010738 3.035096 1.618882 3.272365 2.461575 0.000000 3.198814 5.507652 3.910399 2.256771 4.578275 3.186499 0.000000 1.871557 4.852079 3.071747 2.343625 3.145832 3.311701 2.436702 0.000000 2.748347 6.062428 4.443858 3.295018 4.491640 4.786639 3.149276 1.514894 0.000000 2.823203 5.294113 3.467031 1.334399 3.742999 2.944352 1.210551 1.527500 2.513983 0.000000 3.699099 6.850079 5.259690 4.069162 4.935748 5.777685 4.451776 2.510128 1.398606 3.641392 0.000000 3.352170 6.699428 5.239629 4.034051 5.612231 5.446977 3.153296 2.545604 1.400216 3.038928 2.417006 0.000000 4.842531 8.068336 6.569864 5.248087 6.303308 7.102483 5.445487 3.798982 2.422082 4.797768 1.393636 2.790547 0.000000 4.580833 7.938919 6.551930 5.220238 6.843585 6.835084 4.447554 3.820488 2.420229 4.357559 2.786286 1.393064 2.413667 0.000000 5.208456 8.555373 7.129842 5.737617 7.141984 7.560239 5.446390 4.313306 2.798723 5.090320 2.415657 2.418258 1.394632 1.395455 0.000000 5.090475 6.843027 5.033350 1.463261 4.977062 3.901227 2.723480 3.724051 4.555609 2.395091 5.366514 5.031692 6.421842 6.144949 6.764277 0.000000 5.960051 8.132694 6.301188 2.452395 6.266555 5.271788 3.260625 4.408589 4.782174 3.139263 5.503996 4.989023 6.292447 5.848172 6.448024 1.514939 0.000000 4.323395 3.669077 2.672767 4.500379 1.455645 3.031312 5.574042 4.413450 5.785494 4.742805 6.138764 6.942409 7.511974 8.179576 8.431329 5.384691 6.784133 0.000000 3.701905 3.490633 2.685042 4.016220 3.865924 1.450814 3.208026 4.176172 5.502490 3.499210 6.680065 5.837908 7.912282 7.215018 8.146554 4.285794 5.523500 4.385492 0.000000 2.419660 4.906506 3.065671 2.365329 2.576685 3.415122 3.263532 1.086859 2.141406 2.142460 2.570295 3.424678 3.961179 4.559693 4.775967 3.826143 4.640788 3.721991 4.559990 0.000000 3.875292 6.694229 5.088618 4.073642 4.448661 5.689152 4.901422 2.694655 2.152185 3.901640 1.084745 3.399327 2.152616 3.871027 3.398906 5.432736 5.743267 5.521434 6.775172 2.296907 0.000000 3.273457 6.424628 5.058300 4.013426 5.703845 5.082430 2.548757 2.757674 2.155948 2.844671 3.399934 1.083308 3.873850 2.149833 3.398895 4.831319 4.834891 7.017211 5.218482 3.795546 4.295557 0.000000 5.689480 8.780727 7.309006 6.007457 6.861351 7.916519 6.441609 4.658212 3.402083 5.705316 2.148654 3.874968 1.084430 3.398506 2.154666 7.182913 7.034756 7.985072 8.822988 4.625915 2.474756 4.958274 0.000000 5.290792 8.569504 7.281721 5.965604 7.729417 7.487398 4.892294 4.690662 3.400550 5.038964 3.870679 2.147134 3.397649 1.084398 2.154273 6.739510 6.316914 9.079456 7.687260 5.521862 4.955416 2.470275 4.296771 0.000000 6.239243 9.567384 8.191219 6.758278 8.195872 8.639287 6.443476 5.397746 3.883188 6.140774 3.398820 3.400479 2.153804 2.154328 1.084467 7.722922 7.281674 9.480497 9.195551 5.838172 4.295270 4.293611 2.484311 2.483075 0.000000 5.699634 7.121396 5.331317 2.020177 5.016510 4.180347 3.709974 4.344644 5.270603 3.209287 5.910262 5.923095 7.013035 7.023714 7.511476 1.089458 2.170804 5.138371 4.722058 4.188410 5.790538 5.815339 7.669364 7.688318 8.468844 0.000000 5.050692 6.480462 4.830580 2.084291 5.074789 3.483891 2.470306 4.019038 4.979668 2.554281 5.979456 5.304300 7.061754 6.500436 7.290928 1.090644 2.176351 5.474578 3.534034 4.283391 6.117278 4.889310 7.904408 6.996495 8.267195 1.777845 0.000000 6.920534 8.877633 7.106957 3.390796 7.105344 5.921181 4.066423 5.449656 5.862551 4.103896 6.591982 5.994771 7.343883 6.814091 7.446663 2.140735 1.093998 7.489494 6.018167 5.670694 6.819872 5.756994 8.068634 7.195153 8.235019 2.509169 2.517075 0.000000 5.685367 8.099029 6.324772 2.754074 6.499694 5.384599 2.792921 4.224755 4.387679 2.962957 5.247517 4.307547 5.917297 5.103576 5.856102 2.164156 1.092057 7.210874 5.483925 4.694503 5.685651 4.044222 6.752681 5.445051 6.657276 3.078948 2.520686 1.772443 0.000000 6.259530 8.608172 6.703090 2.697492 6.441588 5.848027 3.927345 4.527405 4.710532 3.536027 5.164207 5.048221 5.857540 5.756056 6.129231 2.158723 1.093050 6.945706 6.305514 4.598310 5.326374 5.123551 6.474577 6.311690 6.908247 2.507503 3.079705 1.773539 1.778368 0.000000 4.877174 4.584923 3.540591 4.784656 2.037128 3.970110 6.160145 4.721235 5.949737 5.186730 6.059830 7.220340 7.388304 8.364002 8.440960 5.720971 7.029035 1.088199 5.372535 3.839603 5.288190 7.444556 7.724674 9.330408 9.453018 5.367422 5.997345 7.758272 7.529333 7.024704 0.000000 4.685054 4.108140 2.973672 4.109181 2.096442 2.713035 5.281844 4.559567 6.003864 4.528849 6.483579 7.087054 7.873134 8.375282 8.722983 4.736767 6.198346 1.090972 3.964538 3.951153 5.939261 7.063901 8.407570 9.232605 9.788797 4.384157 4.756027 6.789949 6.712952 6.441737 1.788409 0.000000 4.782912 3.286130 2.926548 5.480059 2.100982 3.466906 6.315129 5.221779 6.591669 5.594596 6.973401 7.695805 8.329412 8.940629 9.224067 6.325246 7.759066 1.091875 4.656379 4.619221 6.372676 7.715621 8.800617 9.811756 10.268167 6.098224 6.296006 8.436384 8.147306 7.981784 1.785764 1.794849 0.000000 4.317647 3.165662 2.997975 5.044333 4.252404 2.092594 4.270586 5.079074 6.419620 4.550979 7.565105 6.762962 8.808539 8.129521 9.059243 5.300000 6.573465 4.594001 1.091282 5.398681 7.612403 6.132110 9.701480 8.583295 10.105015 5.638070 4.521593 7.015112 6.556993 7.361104 5.655614 4.220052 4.611261 0.000000 4.497654 4.511016 3.552043 3.844270 4.468810 2.035135 3.212248 4.583780 5.882041 3.581663 7.060845 6.183343 8.279656 7.545256 8.493396 3.738974 4.959496 4.807381 1.088152 4.935898 7.160978 5.539369 9.191866 7.989321 9.533528 4.121707 2.838030 5.292769 5.012836 5.827623 5.732425 4.164402 5.186103 1.787410 0.000000 3.304821 3.709500 2.932124 4.117455 4.288819 2.099018 2.724639 3.915666 5.052175 3.283018 6.332373 5.163767 7.462132 6.499769 7.536428 4.475317 5.506760 5.084060 1.091276 4.536659 6.590599 4.429257 8.433714 6.872426 8.551219 5.123327 3.737383 6.065652 5.252941 6.306167 6.024656 4.799687 5.390207 1.793485 1.783379 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4256,-.6074;3.7381,-1.7514,-.6908;2.2569,-.6941,.0086;-.575,2.0433,.7657;2.0635,-.6133,1.6033;2.2816,.8876,-.3355;-.6524,1.4927,-1.4215;-.7688,-.2424,.2854;-2.1841,-.7655,.1508;-.6467,1.1825,-.2514;-2.8104,-1.3189,1.2723;-2.8707,-.7204,-1.0687;-4.1101,-1.8133,1.18;-4.169,-1.2174,-1.1582;-4.7921,-1.7638,-.0355;-.5352,3.4709,.4468;-1.9312,4.0096,.21;3.0649,.0081,2.4577;2.5435,1.377,-1.6759;-.4731,-.2511,1.3312;-2.2789,-1.3604,2.217;-2.3927,-.2949,-1.9428;-4.5875,-2.2371,2.0566;-4.6942,-1.1774,-2.1061;-5.8032,-2.149,-.1082;-.071,3.9179,1.3252;.1153,3.6149,-.4167;-1.8758,5.0877,.0328;-2.3923,3.5412,-.6621;-2.5654,3.836,1.0831;2.7097,-.1381,3.4759;3.1391,1.0728,2.2318;4.0319,-.4814,2.3257;3.5688,1.1413,-1.9657;2.4053,2.4553,-1.6273;1.8363,.945,-2.3859; 0.4024987 0.2048156 0.1667717 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= 544 RedAO= T EigKep= 1.69D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.68D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.56984207491 -1906.56984207 1 1.901723709487e+03 -8.489879253025e+03 2.687560750821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11107 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.86D-14 1.00D-09 XBig12= 2.86D+02 6.62D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.86D-14 1.00D-09 XBig12= 4.63D+01 1.04D+00. 108 vectors produced by pass 2 Test12= 3.86D-14 1.00D-09 XBig12= 3.57D-01 4.82D-02. 108 vectors produced by pass 3 Test12= 3.86D-14 1.00D-09 XBig12= 1.94D-03 3.78D-03. 108 vectors produced by pass 4 Test12= 3.86D-14 1.00D-09 XBig12= 1.31D-05 4.60D-04. 93 vectors produced by pass 5 Test12= 3.86D-14 1.00D-09 XBig12= 3.27D-08 1.16D-05. 36 vectors produced by pass 6 Test12= 3.86D-14 1.00D-09 XBig12= 4.89D-11 7.48D-07. 3 vectors produced by pass 7 Test12= 3.86D-14 1.00D-09 XBig12= 7.44D-14 3.68D-08. 1 vectors produced by pass 8 Test12= 3.86D-14 1.00D-09 XBig12= 1.18D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 673 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.844 9.878 261.833 -5.349 -2.281 278.191 386.476 5.836 286.144 -9.135 1.079 329.915 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50789.100S 2024-05-16T21:11:06.000 -88.87238 -88.81873 -77.19812 -19.18022 -19.16768 -19.16758 -19.12661 -10.32048 -10.23645 -10.22876 -10.22716 -10.22467 -10.20168 -10.18297 -10.18137 -10.18048 -10.18003 -10.17969 -10.16185 -7.95873 -7.90654 -6.68041 -5.92261 -5.91884 -5.91239 -5.87091 -5.86331 -5.86301 -4.84263 -4.84198 -4.84055 -1.12251 -1.08893 -1.04551 -1.03696 -0.87629 -0.82923 -0.78512 -0.77294 -0.75569 -0.73839 -0.71126 -0.70565 -0.69376 -0.65030 -0.61754 -0.59951 -0.57517 -0.56076 -0.53152 -0.52429 -0.51757 -0.50566 -0.49296 -0.48610 -0.47502 -0.47080 -0.46104 -0.46003 -0.44799 -0.44777 -0.43662 -0.43037 -0.42475 -0.41146 -0.40268 -0.38805 -0.38117 -0.37853 -0.36713 -0.35778 -0.35647 -0.35325 -0.34991 -0.34508 -0.32965 -0.32062 -0.31429 -0.30132 -0.27818 -0.26774 -0.26489 -0.25282 -0.25227 -0.04864 -0.02846 -0.01914 -0.00327 0.00269 0.00753 0.00958 0.01378 0.01721 0.02470 0.02955 0.03166 0.03464 0.03579 0.04366 0.04549 0.05104 0.05158 0.05642 0.05861 0.05968 0.06924 0.07306 0.07546 0.07704 0.07935 0.08562 0.08680 0.08970 0.09269 0.09808 0.10288 0.10572 0.10741 0.11361 0.11432 0.11811 0.12117 0.12477 0.12673 0.12911 0.13263 0.13449 0.13961 0.14390 0.15054 0.15526 0.15721 0.16196 0.16312 0.16814 0.16913 0.17127 0.17645 0.17926 0.18075 0.18250 0.18767 0.19107 0.19329 0.19944 0.20365 0.20475 0.20852 0.21025 0.21451 0.21591 0.21863 0.22176 0.22358 0.22517 0.23223 0.23303 0.23687 0.24056 0.24493 0.24821 0.25298 0.25556 0.25601 0.25736 0.26519 0.26822 0.27116 0.27766 0.28367 0.28429 0.29266 0.29403 0.29763 0.30105 0.30838 0.31221 0.31530 0.31647 0.32308 0.32487 0.32904 0.33354 0.33823 0.34499 0.35437 0.35633 0.35873 0.36373 0.36536 0.37300 0.37338 0.38331 0.38789 0.39224 0.40073 0.40382 0.40942 0.41005 0.42173 0.43080 0.43350 0.44010 0.44977 0.45394 0.47531 0.48422 0.49088 0.49819 0.51024 0.51937 0.52585 0.53351 0.53531 0.53956 0.54194 0.54866 0.55487 0.55636 0.56239 0.56975 0.57525 0.58216 0.58682 0.58995 0.59680 0.60053 0.61283 0.62542 0.63343 0.63972 0.64496 0.64940 0.65317 0.66124 0.66622 0.67727 0.68053 0.68747 0.69124 0.69493 0.69923 0.70342 0.70369 0.71011 0.71434 0.72644 0.72928 0.73647 0.73854 0.73945 0.75270 0.75694 0.76584 0.76832 0.77693 0.77969 0.79377 0.80208 0.82194 0.82640 0.82976 0.83379 0.84071 0.85110 0.85402 0.86223 0.87246 0.88414 0.88566 0.89244 0.89567 0.90935 0.93016 0.93740 0.94507 0.95546 0.96179 0.97934 0.98456 0.99438 1.00628 1.00819 1.02175 1.02979 1.04126 1.04832 1.06596 1.06706 1.08169 1.08229 1.09214 1.10064 1.11579 1.12720 1.13680 1.14283 1.15702 1.17259 1.19188 1.19583 1.20369 1.21229 1.23928 1.25312 1.26673 1.27082 1.27909 1.29945 1.31668 1.32674 1.34404 1.35286 1.36565 1.38859 1.40062 1.41373 1.42538 1.45768 1.46511 1.47466 1.48058 1.48906 1.50279 1.51350 1.52511 1.53472 1.53989 1.54996 1.55590 1.55819 1.56853 1.56977 1.57415 1.58500 1.58953 1.59695 1.60028 1.61231 1.62215 1.63132 1.63668 1.64787 1.65509 1.65932 1.66394 1.67167 1.67618 1.68249 1.69640 1.70477 1.71973 1.72674 1.73796 1.74979 1.75220 1.76193 1.76580 1.76988 1.77824 1.78895 1.79088 1.80103 1.82269 1.83234 1.84445 1.84947 1.86003 1.86809 1.88311 1.88631 1.90023 1.92469 1.93634 1.94369 1.94632 1.95224 1.96253 1.97795 1.98582 1.99687 2.00767 2.01552 2.03043 2.04279 2.04953 2.06181 2.08764 2.09710 2.11337 2.12880 2.14289 2.15757 2.16790 2.16942 2.19069 2.19168 2.21416 2.25513 2.26904 2.30228 2.33653 2.36070 2.36478 2.38301 2.40415 2.41460 2.42112 2.44606 2.46385 2.46603 2.49157 2.49628 2.50443 2.51390 2.52012 2.53289 2.54205 2.57742 2.58951 2.59813 2.61220 2.62393 2.63753 2.64759 2.65128 2.66163 2.67085 2.69132 2.70320 2.70929 2.71462 2.72842 2.76026 2.76295 2.77627 2.78992 2.79173 2.80006 2.80610 2.81415 2.84055 2.84731 2.85193 2.87215 2.88157 2.88741 2.90368 2.90578 2.92346 2.92951 2.93832 2.94960 2.95806 2.97650 2.99491 3.01847 3.04088 3.05885 3.07256 3.08998 3.09365 3.11203 3.12697 3.16428 3.18916 3.20938 3.22969 3.27599 3.29743 3.34299 3.37965 3.39680 3.41047 3.42320 3.49768 3.54770 3.58525 3.62936 3.69138 3.69621 3.78641 3.79875 3.81035 3.81749 3.82087 3.82588 3.85604 3.98236 3.98897 4.00228 4.03154 4.03381 4.11663 4.13857 4.14934 4.18484 4.24348 4.30560 4.84468 5.04877 5.08155 5.10613 5.10934 5.12201 5.22593 5.25375 5.39352 5.45503 5.49622 5.62957 5.89143 7.15120 7.96218 8.02016 13.93749 13.95786 14.03391 17.35196 17.35830 17.37841 17.47446 17.49328 17.54121 23.60159 23.81861 23.85014 23.87611 23.91473 23.93685 23.95190 23.96013 23.99101 24.06975 24.09467 24.18836 49.89340 49.90309 49.92637 50.01882 163.27829 189.15891 189.22447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.054374 -0.340740 -0.169532 0.087287 -0.071283 -0.120212 -0.236944 0.695512 1.077612 -1.115387 0.192499 -0.943560 -0.316578 -0.504994 -0.199800 -0.055159 -0.444210 -0.336790 -0.295206 0.303038 0.155519 0.169549 0.162856 0.163154 0.162691 0.179069 0.187803 0.166582 0.164076 0.160277 0.185344 0.191784 0.201088 0.204353 0.187573 0.207103 -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 S S P O O O O C C C C C C C C C C C C -0.054374 -0.340740 -0.169532 0.087287 -0.071283 -0.120212 -0.236944 0.998550 1.077612 -1.115387 0.348018 -0.774011 -0.153721 -0.341840 -0.037108 0.311713 0.046724 0.241425 0.303823 0.00000 -1.13540801e+00 2.23982921e+00 1.45029102e+00 3.65844085e+02 9.87808428e+00 2.61832803e+02 -5.34899354e+00 -2.28081911e+00 2.78191367e+02 -5.0267 -0.0007 0.0025 0.0028 3.1970 7.6286 16.7866 32.8147 35.8620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8383 32.5665 35.8125 45.1073 54.4369 64.1962 66.9647 84.7451 104.9014 115.0452 117.9660 137.0364 144.2407 158.2715 168.6787 186.6123 201.5656 226.0327 247.4244 287.0548 302.0961 320.5067 341.4501 354.8139 376.6056 414.7718 416.2493 462.0232 499.5796 510.1606 570.5884 623.3108 629.8755 701.3665 711.1259 740.6357 744.6113 761.7881 776.9742 800.2293 820.5387 860.7955 865.6696 878.4450 937.9486 962.2579 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Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 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oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CON #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 Phenthoate CONF213 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 1994.0664264157 36 36 36 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 -0.0414335639 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.381082 0.000000 2.112016 1.949642 0.000000 3.849547 5.926547 4.010751 0.000000 2.898589 3.059868 1.608402 3.836761 0.000000 3.010738 3.035096 1.618882 3.272365 2.461575 0.000000 3.198814 5.507652 3.910399 2.256771 4.578275 3.186499 0.000000 1.871557 4.852079 3.071747 2.343625 3.145832 3.311701 2.436702 0.000000 2.748347 6.062428 4.443858 3.295018 4.491640 4.786639 3.149276 1.514894 0.000000 2.823203 5.294113 3.467031 1.334399 3.742999 2.944352 1.210551 1.527500 2.513983 0.000000 3.699099 6.850079 5.259690 4.069162 4.935748 5.777685 4.451776 2.510128 1.398606 3.641392 0.000000 3.352170 6.699428 5.239629 4.034051 5.612231 5.446977 3.153296 2.545604 1.400216 3.038928 2.417006 0.000000 4.842531 8.068336 6.569864 5.248087 6.303308 7.102483 5.445487 3.798982 2.422082 4.797768 1.393636 2.790547 0.000000 4.580833 7.938919 6.551930 5.220238 6.843585 6.835084 4.447554 3.820488 2.420229 4.357559 2.786286 1.393064 2.413667 0.000000 5.208456 8.555373 7.129842 5.737617 7.141984 7.560239 5.446390 4.313306 2.798723 5.090320 2.415657 2.418258 1.394632 1.395455 0.000000 5.090475 6.843027 5.033350 1.463261 4.977062 3.901227 2.723480 3.724051 4.555609 2.395091 5.366514 5.031692 6.421842 6.144949 6.764277 0.000000 5.960051 8.132694 6.301188 2.452395 6.266555 5.271788 3.260625 4.408589 4.782174 3.139263 5.503996 4.989023 6.292447 5.848172 6.448024 1.514939 0.000000 4.323395 3.669077 2.672767 4.500379 1.455645 3.031312 5.574042 4.413450 5.785494 4.742805 6.138764 6.942409 7.511974 8.179576 8.431329 5.384691 6.784133 0.000000 3.701905 3.490633 2.685042 4.016220 3.865924 1.450814 3.208026 4.176172 5.502490 3.499210 6.680065 5.837908 7.912282 7.215018 8.146554 4.285794 5.523500 4.385492 0.000000 2.419660 4.906506 3.065671 2.365329 2.576685 3.415122 3.263532 1.086859 2.141406 2.142460 2.570295 3.424678 3.961179 4.559693 4.775967 3.826143 4.640788 3.721991 4.559990 0.000000 3.875292 6.694229 5.088618 4.073642 4.448661 5.689152 4.901422 2.694655 2.152185 3.901640 1.084745 3.399327 2.152616 3.871027 3.398906 5.432736 5.743267 5.521434 6.775172 2.296907 0.000000 3.273457 6.424628 5.058300 4.013426 5.703845 5.082430 2.548757 2.757674 2.155948 2.844671 3.399934 1.083308 3.873850 2.149833 3.398895 4.831319 4.834891 7.017211 5.218482 3.795546 4.295557 0.000000 5.689480 8.780727 7.309006 6.007457 6.861351 7.916519 6.441609 4.658212 3.402083 5.705316 2.148654 3.874968 1.084430 3.398506 2.154666 7.182913 7.034756 7.985072 8.822988 4.625915 2.474756 4.958274 0.000000 5.290792 8.569504 7.281721 5.965604 7.729417 7.487398 4.892294 4.690662 3.400550 5.038964 3.870679 2.147134 3.397649 1.084398 2.154273 6.739510 6.316914 9.079456 7.687260 5.521862 4.955416 2.470275 4.296771 0.000000 6.239243 9.567384 8.191219 6.758278 8.195872 8.639287 6.443476 5.397746 3.883188 6.140774 3.398820 3.400479 2.153804 2.154328 1.084467 7.722922 7.281674 9.480497 9.195551 5.838172 4.295270 4.293611 2.484311 2.483075 0.000000 5.699634 7.121396 5.331317 2.020177 5.016510 4.180347 3.709974 4.344644 5.270603 3.209287 5.910262 5.923095 7.013035 7.023714 7.511476 1.089458 2.170804 5.138371 4.722058 4.188410 5.790538 5.815339 7.669364 7.688318 8.468844 0.000000 5.050692 6.480462 4.830580 2.084291 5.074789 3.483891 2.470306 4.019038 4.979668 2.554281 5.979456 5.304300 7.061754 6.500436 7.290928 1.090644 2.176351 5.474578 3.534034 4.283391 6.117278 4.889310 7.904408 6.996495 8.267195 1.777845 0.000000 6.920534 8.877633 7.106957 3.390796 7.105344 5.921181 4.066423 5.449656 5.862551 4.103896 6.591982 5.994771 7.343883 6.814091 7.446663 2.140735 1.093998 7.489494 6.018167 5.670694 6.819872 5.756994 8.068634 7.195153 8.235019 2.509169 2.517075 0.000000 5.685367 8.099029 6.324772 2.754074 6.499694 5.384599 2.792921 4.224755 4.387679 2.962957 5.247517 4.307547 5.917297 5.103576 5.856102 2.164156 1.092057 7.210874 5.483925 4.694503 5.685651 4.044222 6.752681 5.445051 6.657276 3.078948 2.520686 1.772443 0.000000 6.259530 8.608172 6.703090 2.697492 6.441588 5.848027 3.927345 4.527405 4.710532 3.536027 5.164207 5.048221 5.857540 5.756056 6.129231 2.158723 1.093050 6.945706 6.305514 4.598310 5.326374 5.123551 6.474577 6.311690 6.908247 2.507503 3.079705 1.773539 1.778368 0.000000 4.877174 4.584923 3.540591 4.784656 2.037128 3.970110 6.160145 4.721235 5.949737 5.186730 6.059830 7.220340 7.388304 8.364002 8.440960 5.720971 7.029035 1.088199 5.372535 3.839603 5.288190 7.444556 7.724674 9.330408 9.453018 5.367422 5.997345 7.758272 7.529333 7.024704 0.000000 4.685054 4.108140 2.973672 4.109181 2.096442 2.713035 5.281844 4.559567 6.003864 4.528849 6.483579 7.087054 7.873134 8.375282 8.722983 4.736767 6.198346 1.090972 3.964538 3.951153 5.939261 7.063901 8.407570 9.232605 9.788797 4.384157 4.756027 6.789949 6.712952 6.441737 1.788409 0.000000 4.782912 3.286130 2.926548 5.480059 2.100982 3.466906 6.315129 5.221779 6.591669 5.594596 6.973401 7.695805 8.329412 8.940629 9.224067 6.325246 7.759066 1.091875 4.656379 4.619221 6.372676 7.715621 8.800617 9.811756 10.268167 6.098224 6.296006 8.436384 8.147306 7.981784 1.785764 1.794849 0.000000 4.317647 3.165662 2.997975 5.044333 4.252404 2.092594 4.270586 5.079074 6.419620 4.550979 7.565105 6.762962 8.808539 8.129521 9.059243 5.300000 6.573465 4.594001 1.091282 5.398681 7.612403 6.132110 9.701480 8.583295 10.105015 5.638070 4.521593 7.015112 6.556993 7.361104 5.655614 4.220052 4.611261 0.000000 4.497654 4.511016 3.552043 3.844270 4.468810 2.035135 3.212248 4.583780 5.882041 3.581663 7.060845 6.183343 8.279656 7.545256 8.493396 3.738974 4.959496 4.807381 1.088152 4.935898 7.160978 5.539369 9.191866 7.989321 9.533528 4.121707 2.838030 5.292769 5.012836 5.827623 5.732425 4.164402 5.186103 1.787410 0.000000 3.304821 3.709500 2.932124 4.117455 4.288819 2.099018 2.724639 3.915666 5.052175 3.283018 6.332373 5.163767 7.462132 6.499769 7.536428 4.475317 5.506760 5.084060 1.091276 4.536659 6.590599 4.429257 8.433714 6.872426 8.551219 5.123327 3.737383 6.065652 5.252941 6.306167 6.024656 4.799687 5.390207 1.793485 1.783379 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4256,-.6074;3.7381,-1.7514,-.6908;2.2569,-.6941,.0086;-.575,2.0433,.7657;2.0635,-.6133,1.6033;2.2816,.8876,-.3355;-.6524,1.4927,-1.4215;-.7688,-.2424,.2854;-2.1841,-.7655,.1508;-.6467,1.1825,-.2514;-2.8104,-1.3189,1.2723;-2.8707,-.7204,-1.0687;-4.1101,-1.8133,1.18;-4.169,-1.2174,-1.1582;-4.7921,-1.7638,-.0355;-.5352,3.4709,.4468;-1.9312,4.0096,.21;3.0649,.0081,2.4577;2.5435,1.377,-1.6759;-.4731,-.2511,1.3312;-2.2789,-1.3604,2.217;-2.3927,-.2949,-1.9428;-4.5875,-2.2371,2.0566;-4.6942,-1.1774,-2.1061;-5.8032,-2.149,-.1082;-.071,3.9179,1.3252;.1153,3.6149,-.4167;-1.8758,5.0877,.0328;-2.3923,3.5412,-.6621;-2.5654,3.836,1.0831;2.7097,-.1381,3.4759;3.1391,1.0728,2.2318;4.0319,-.4814,2.3257;3.5688,1.1413,-1.9657;2.4053,2.4553,-1.6273;1.8363,.945,-2.3859; 0.4024987 0.2048156 0.1667717 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= 544 RedAO= T EigKep= 1.69D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.68D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.56984207496 -1906.56984207489 0.000000000070 -1906.56984207 2 1.901723709757e+03 -8.489879250418e+03 2.687560747943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 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. PT894.800S 2024-05-16T21:11:46.000 -88.87238 -88.81873 -77.19812 -19.18022 -19.16768 -19.16758 -19.12661 -10.32048 -10.23645 -10.22876 -10.22716 -10.22467 -10.20168 -10.18297 -10.18137 -10.18048 -10.18003 -10.17969 -10.16185 -7.95873 -7.90654 -6.68041 -5.92261 -5.91884 -5.91239 -5.87091 -5.86331 -5.86301 -4.84263 -4.84198 -4.84055 -1.12251 -1.08893 -1.04551 -1.03696 -0.87629 -0.82923 -0.78512 -0.77294 -0.75569 -0.73839 -0.71126 -0.70565 -0.69376 -0.65030 -0.61754 -0.59951 -0.57517 -0.56076 -0.53152 -0.52429 -0.51757 -0.50566 -0.49296 -0.48610 -0.47502 -0.47080 -0.46104 -0.46003 -0.44799 -0.44777 -0.43662 -0.43037 -0.42475 -0.41146 -0.40268 -0.38805 -0.38117 -0.37853 -0.36713 -0.35778 -0.35647 -0.35325 -0.34991 -0.34508 -0.32965 -0.32062 -0.31429 -0.30132 -0.27818 -0.26774 -0.26489 -0.25282 -0.25227 -0.04864 -0.02846 -0.01914 -0.00327 0.00269 0.00753 0.00958 0.01378 0.01721 0.02470 0.02955 0.03166 0.03464 0.03579 0.04366 0.04549 0.05104 0.05158 0.05642 0.05861 0.05968 0.06924 0.07306 0.07546 0.07704 0.07935 0.08562 0.08680 0.08970 0.09269 0.09808 0.10288 0.10572 0.10741 0.11361 0.11432 0.11811 0.12117 0.12477 0.12673 0.12911 0.13263 0.13449 0.13961 0.14390 0.15054 0.15526 0.15721 0.16196 0.16312 0.16814 0.16913 0.17127 0.17645 0.17926 0.18075 0.18250 0.18767 0.19107 0.19329 0.19944 0.20365 0.20475 0.20852 0.21025 0.21451 0.21591 0.21863 0.22176 0.22358 0.22517 0.23223 0.23303 0.23687 0.24056 0.24493 0.24821 0.25298 0.25556 0.25601 0.25736 0.26519 0.26822 0.27116 0.27766 0.28367 0.28429 0.29266 0.29403 0.29763 0.30105 0.30838 0.31221 0.31530 0.31647 0.32308 0.32487 0.32904 0.33354 0.33823 0.34499 0.35437 0.35633 0.35873 0.36373 0.36536 0.37300 0.37338 0.38331 0.38789 0.39224 0.40073 0.40382 0.40942 0.41005 0.42173 0.43080 0.43350 0.44010 0.44977 0.45394 0.47531 0.48422 0.49088 0.49819 0.51024 0.51937 0.52585 0.53351 0.53531 0.53956 0.54194 0.54866 0.55487 0.55636 0.56239 0.56975 0.57525 0.58216 0.58682 0.58995 0.59680 0.60053 0.61283 0.62542 0.63343 0.63972 0.64496 0.64940 0.65317 0.66124 0.66622 0.67727 0.68053 0.68747 0.69124 0.69493 0.69923 0.70342 0.70369 0.71011 0.71434 0.72644 0.72928 0.73647 0.73854 0.73945 0.75270 0.75694 0.76584 0.76832 0.77693 0.77969 0.79377 0.80208 0.82194 0.82640 0.82976 0.83379 0.84071 0.85110 0.85402 0.86223 0.87246 0.88414 0.88566 0.89244 0.89567 0.90935 0.93016 0.93740 0.94507 0.95546 0.96179 0.97934 0.98456 0.99438 1.00628 1.00819 1.02175 1.02979 1.04126 1.04832 1.06596 1.06706 1.08169 1.08229 1.09214 1.10064 1.11579 1.12720 1.13680 1.14283 1.15702 1.17259 1.19188 1.19583 1.20369 1.21229 1.23928 1.25312 1.26673 1.27082 1.27909 1.29945 1.31668 1.32674 1.34404 1.35286 1.36565 1.38859 1.40062 1.41373 1.42538 1.45768 1.46511 1.47466 1.48058 1.48906 1.50279 1.51350 1.52511 1.53472 1.53989 1.54996 1.55590 1.55819 1.56853 1.56977 1.57415 1.58500 1.58953 1.59695 1.60028 1.61231 1.62215 1.63132 1.63668 1.64787 1.65509 1.65932 1.66394 1.67167 1.67618 1.68249 1.69640 1.70477 1.71973 1.72674 1.73796 1.74979 1.75220 1.76193 1.76580 1.76988 1.77824 1.78895 1.79088 1.80103 1.82269 1.83234 1.84445 1.84947 1.86003 1.86809 1.88311 1.88631 1.90023 1.92469 1.93634 1.94369 1.94632 1.95224 1.96253 1.97795 1.98582 1.99687 2.00767 2.01552 2.03043 2.04279 2.04953 2.06181 2.08764 2.09710 2.11337 2.12880 2.14289 2.15757 2.16790 2.16942 2.19069 2.19168 2.21416 2.25513 2.26904 2.30228 2.33653 2.36070 2.36478 2.38301 2.40415 2.41460 2.42112 2.44606 2.46385 2.46603 2.49157 2.49628 2.50443 2.51390 2.52012 2.53289 2.54205 2.57742 2.58951 2.59813 2.61220 2.62393 2.63753 2.64759 2.65128 2.66163 2.67085 2.69132 2.70320 2.70929 2.71462 2.72842 2.76026 2.76295 2.77627 2.78992 2.79173 2.80006 2.80610 2.81415 2.84055 2.84731 2.85193 2.87215 2.88157 2.88741 2.90368 2.90578 2.92346 2.92951 2.93832 2.94960 2.95806 2.97650 2.99491 3.01847 3.04088 3.05885 3.07256 3.08998 3.09365 3.11203 3.12697 3.16428 3.18916 3.20938 3.22969 3.27599 3.29743 3.34299 3.37965 3.39680 3.41047 3.42320 3.49768 3.54770 3.58525 3.62936 3.69138 3.69621 3.78641 3.79875 3.81035 3.81749 3.82087 3.82588 3.85604 3.98236 3.98897 4.00228 4.03154 4.03381 4.11663 4.13857 4.14934 4.18484 4.24348 4.30560 4.84468 5.04877 5.08155 5.10613 5.10934 5.12201 5.22593 5.25375 5.39352 5.45503 5.49622 5.62957 5.89143 7.15120 7.96218 8.02016 13.93749 13.95786 14.03391 17.35196 17.35830 17.37841 17.47446 17.49328 17.54121 23.60159 23.81861 23.85014 23.87611 23.91473 23.93685 23.95190 23.96013 23.99101 24.06975 24.09467 24.18836 49.89340 49.90309 49.92637 50.01882 163.27829 189.15891 189.22447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.054375 -0.340740 -0.169532 0.087287 -0.071283 -0.120212 -0.236944 0.695512 1.077612 -1.115387 0.192499 -0.943560 -0.316578 -0.504994 -0.199800 -0.055159 -0.444210 -0.336790 -0.295206 0.303038 0.155519 0.169549 0.162856 0.163154 0.162691 0.179069 0.187803 0.166582 0.164076 0.160277 0.185344 0.191784 0.201088 0.204353 0.187573 0.207103 -0.00000 -2.8859 5.6931 3.6863 7.3708 -130.1175 -130.6241 -127.0996 17.2178 5.0289 -1.8766 -0.8371 -1.3437 2.1808 17.2178 5.0289 -1.8766 -73.8241 115.9505 33.4017 -19.0382 20.8441 23.0267 18.3481 5.7535 14.7046 -6.9471 -5570.4058 -2399.5779 -996.3698 344.1486 149.2448 -2.7370 5.6952 70.9728 -19.9012 -1395.7320 -997.9765 -613.1492 -54.2513 -28.8424 60.2041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Phenthoate CONF213 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.5698421 RMSD=7.477e-09 Dipole=-0.9784061,-1.8343621,-2.0216755 Quadrupole=1.3843955,-2.0897494,0.7053539,-11.0917094,-7.0105127,-2.4968825 PG=C01 [X(C12H17O4P1S2)] 0 0.2166917825 1.2229890399 0.9638431312 0 3.5408312824 1.8198369203 1.1238053426 0 2.1372880952 0.8712625229 0.1587274846 0 -0.4665067102 -1.7897744104 -1.3330037055 0 1.9044852213 1.226112709 -1.3926720022 0 2.3098719938 -0.7340186501 0.0401222294 0 -0.5267867208 -1.8879273348 0.9208260897 0 -0.8444309738 0.2397383698 -0.2235756528 0 -2.2953142411 0.5712831928 0.0591230389 0 -0.5828423614 -1.2611515393 -0.1133133087 0 -3.0003315547 1.3584478034 -0.8570757669 0 -2.938961567 0.1211030128 1.2182872407 0 -4.3348638282 1.6851265492 -0.6235698577 0 -4.2724106069 0.4511238298 1.4498637868 0 -4.9736961237 1.2322965401 0.5304824779 0 -0.2930904393 -3.2393374987 -1.4321332071 0 -1.6291965212 -3.9489426625 -1.3526263945 0 2.9304818801 0.9657029361 -2.3918818824 0 2.6529430489 -1.5554161777 1.1857528934 0 -0.581696075 0.5702814091 -1.2250621586 0 -2.50268899 1.7133589308 -1.7532125808 0 -2.4000515531 -0.4878030382 1.934084311 0 -4.8731953108 2.2931843852 -1.3422163288 0 -4.7638120183 0.0973136267 2.3494537026 0 -6.0119328847 1.4867496038 0.7132015207 0 0.1820978985 -3.3758546595 -2.4029462511 0 0.3927393984 -3.5605933391 -0.647316601 0 -1.4748640124 -5.0234235232 -1.4886572362 0 -2.1034110905 -3.7899613128 -0.3818362561 0 -2.301733522 -3.5952700544 -2.138354341 0 2.5339711774 1.3598434041 -3.3254820001 0 3.1038150019 -0.1080048065 -2.4774797508 0 3.8547242745 1.4847732671 -2.1300928648 0 3.6619660891 -1.3177386477 1.5267496001 0 2.6079042997 -2.5841230004 0.8338880274 0 1.9321697988 -1.4080490447 1.9917625099 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2167,1.223,.9638;3.5408,1.8198,1.1238;2.1373,.8713,.1587;-.4665,-1.7898,-1.333;1.9045,1.2261,-1.3927;2.3099,-.734,.0401;-.5268,-1.8879,.9208;-.8444,.2397,-.2236;-2.2953,.5713,.0591;-.5828,-1.2612,-.1133;-3.0003,1.3584,-.8571;-2.939,.1211,1.2183;-4.3349,1.6851,-.6236;-4.2724,.4511,1.4499;-4.9737,1.2323,.5305;-.2931,-3.2393,-1.4321;-1.6292,-3.9489,-1.3526;2.9305,.9657,-2.3919;2.6529,-1.5554,1.1858;-.5817,.5703,-1.2251;-2.5027,1.7134,-1.7532;-2.4001,-.4878,1.9341;-4.8732,2.2932,-1.3422;-4.7638,.0973,2.3495;-6.0119,1.4868,.7132;.1821,-3.3759,-2.4029;.3927,-3.5606,-.6473;-1.4749,-5.0234,-1.4887;-2.1034,-3.79,-.3818;-2.3017,-3.5953,-2.1384;2.534,1.3598,-3.3255;3.1038,-.108,-2.4775;3.8547,1.4848,-2.1301;3.662,-1.3177,1.5268;2.6079,-2.5841,.8339;1.9322,-1.408,1.9918; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CON #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 Phenthoate CONF213 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 862 563 84 84 1994.0664264157 36 36 36 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 -0.0414335639 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.381082 0.000000 2.112016 1.949642 0.000000 3.849547 5.926547 4.010751 0.000000 2.898589 3.059868 1.608402 3.836761 0.000000 3.010738 3.035096 1.618882 3.272365 2.461575 0.000000 3.198814 5.507652 3.910399 2.256771 4.578275 3.186499 0.000000 1.871557 4.852079 3.071747 2.343625 3.145832 3.311701 2.436702 0.000000 2.748347 6.062428 4.443858 3.295018 4.491640 4.786639 3.149276 1.514894 0.000000 2.823203 5.294113 3.467031 1.334399 3.742999 2.944352 1.210551 1.527500 2.513983 0.000000 3.699099 6.850079 5.259690 4.069162 4.935748 5.777685 4.451776 2.510128 1.398606 3.641392 0.000000 3.352170 6.699428 5.239629 4.034051 5.612231 5.446977 3.153296 2.545604 1.400216 3.038928 2.417006 0.000000 4.842531 8.068336 6.569864 5.248087 6.303308 7.102483 5.445487 3.798982 2.422082 4.797768 1.393636 2.790547 0.000000 4.580833 7.938919 6.551930 5.220238 6.843585 6.835084 4.447554 3.820488 2.420229 4.357559 2.786286 1.393064 2.413667 0.000000 5.208456 8.555373 7.129842 5.737617 7.141984 7.560239 5.446390 4.313306 2.798723 5.090320 2.415657 2.418258 1.394632 1.395455 0.000000 5.090475 6.843027 5.033350 1.463261 4.977062 3.901227 2.723480 3.724051 4.555609 2.395091 5.366514 5.031692 6.421842 6.144949 6.764277 0.000000 5.960051 8.132694 6.301188 2.452395 6.266555 5.271788 3.260625 4.408589 4.782174 3.139263 5.503996 4.989023 6.292447 5.848172 6.448024 1.514939 0.000000 4.323395 3.669077 2.672767 4.500379 1.455645 3.031312 5.574042 4.413450 5.785494 4.742805 6.138764 6.942409 7.511974 8.179576 8.431329 5.384691 6.784133 0.000000 3.701905 3.490633 2.685042 4.016220 3.865924 1.450814 3.208026 4.176172 5.502490 3.499210 6.680065 5.837908 7.912282 7.215018 8.146554 4.285794 5.523500 4.385492 0.000000 2.419660 4.906506 3.065671 2.365329 2.576685 3.415122 3.263532 1.086859 2.141406 2.142460 2.570295 3.424678 3.961179 4.559693 4.775967 3.826143 4.640788 3.721991 4.559990 0.000000 3.875292 6.694229 5.088618 4.073642 4.448661 5.689152 4.901422 2.694655 2.152185 3.901640 1.084745 3.399327 2.152616 3.871027 3.398906 5.432736 5.743267 5.521434 6.775172 2.296907 0.000000 3.273457 6.424628 5.058300 4.013426 5.703845 5.082430 2.548757 2.757674 2.155948 2.844671 3.399934 1.083308 3.873850 2.149833 3.398895 4.831319 4.834891 7.017211 5.218482 3.795546 4.295557 0.000000 5.689480 8.780727 7.309006 6.007457 6.861351 7.916519 6.441609 4.658212 3.402083 5.705316 2.148654 3.874968 1.084430 3.398506 2.154666 7.182913 7.034756 7.985072 8.822988 4.625915 2.474756 4.958274 0.000000 5.290792 8.569504 7.281721 5.965604 7.729417 7.487398 4.892294 4.690662 3.400550 5.038964 3.870679 2.147134 3.397649 1.084398 2.154273 6.739510 6.316914 9.079456 7.687260 5.521862 4.955416 2.470275 4.296771 0.000000 6.239243 9.567384 8.191219 6.758278 8.195872 8.639287 6.443476 5.397746 3.883188 6.140774 3.398820 3.400479 2.153804 2.154328 1.084467 7.722922 7.281674 9.480497 9.195551 5.838172 4.295270 4.293611 2.484311 2.483075 0.000000 5.699634 7.121396 5.331317 2.020177 5.016510 4.180347 3.709974 4.344644 5.270603 3.209287 5.910262 5.923095 7.013035 7.023714 7.511476 1.089458 2.170804 5.138371 4.722058 4.188410 5.790538 5.815339 7.669364 7.688318 8.468844 0.000000 5.050692 6.480462 4.830580 2.084291 5.074789 3.483891 2.470306 4.019038 4.979668 2.554281 5.979456 5.304300 7.061754 6.500436 7.290928 1.090644 2.176351 5.474578 3.534034 4.283391 6.117278 4.889310 7.904408 6.996495 8.267195 1.777845 0.000000 6.920534 8.877633 7.106957 3.390796 7.105344 5.921181 4.066423 5.449656 5.862551 4.103896 6.591982 5.994771 7.343883 6.814091 7.446663 2.140735 1.093998 7.489494 6.018167 5.670694 6.819872 5.756994 8.068634 7.195153 8.235019 2.509169 2.517075 0.000000 5.685367 8.099029 6.324772 2.754074 6.499694 5.384599 2.792921 4.224755 4.387679 2.962957 5.247517 4.307547 5.917297 5.103576 5.856102 2.164156 1.092057 7.210874 5.483925 4.694503 5.685651 4.044222 6.752681 5.445051 6.657276 3.078948 2.520686 1.772443 0.000000 6.259530 8.608172 6.703090 2.697492 6.441588 5.848027 3.927345 4.527405 4.710532 3.536027 5.164207 5.048221 5.857540 5.756056 6.129231 2.158723 1.093050 6.945706 6.305514 4.598310 5.326374 5.123551 6.474577 6.311690 6.908247 2.507503 3.079705 1.773539 1.778368 0.000000 4.877174 4.584923 3.540591 4.784656 2.037128 3.970110 6.160145 4.721235 5.949737 5.186730 6.059830 7.220340 7.388304 8.364002 8.440960 5.720971 7.029035 1.088199 5.372535 3.839603 5.288190 7.444556 7.724674 9.330408 9.453018 5.367422 5.997345 7.758272 7.529333 7.024704 0.000000 4.685054 4.108140 2.973672 4.109181 2.096442 2.713035 5.281844 4.559567 6.003864 4.528849 6.483579 7.087054 7.873134 8.375282 8.722983 4.736767 6.198346 1.090972 3.964538 3.951153 5.939261 7.063901 8.407570 9.232605 9.788797 4.384157 4.756027 6.789949 6.712952 6.441737 1.788409 0.000000 4.782912 3.286130 2.926548 5.480059 2.100982 3.466906 6.315129 5.221779 6.591669 5.594596 6.973401 7.695805 8.329412 8.940629 9.224067 6.325246 7.759066 1.091875 4.656379 4.619221 6.372676 7.715621 8.800617 9.811756 10.268167 6.098224 6.296006 8.436384 8.147306 7.981784 1.785764 1.794849 0.000000 4.317647 3.165662 2.997975 5.044333 4.252404 2.092594 4.270586 5.079074 6.419620 4.550979 7.565105 6.762962 8.808539 8.129521 9.059243 5.300000 6.573465 4.594001 1.091282 5.398681 7.612403 6.132110 9.701480 8.583295 10.105015 5.638070 4.521593 7.015112 6.556993 7.361104 5.655614 4.220052 4.611261 0.000000 4.497654 4.511016 3.552043 3.844270 4.468810 2.035135 3.212248 4.583780 5.882041 3.581663 7.060845 6.183343 8.279656 7.545256 8.493396 3.738974 4.959496 4.807381 1.088152 4.935898 7.160978 5.539369 9.191866 7.989321 9.533528 4.121707 2.838030 5.292769 5.012836 5.827623 5.732425 4.164402 5.186103 1.787410 0.000000 3.304821 3.709500 2.932124 4.117455 4.288819 2.099018 2.724639 3.915666 5.052175 3.283018 6.332373 5.163767 7.462132 6.499769 7.536428 4.475317 5.506760 5.084060 1.091276 4.536659 6.590599 4.429257 8.433714 6.872426 8.551219 5.123327 3.737383 6.065652 5.252941 6.306167 6.024656 4.799687 5.390207 1.793485 1.783379 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4256,-.6074;3.7381,-1.7514,-.6908;2.2569,-.6941,.0086;-.575,2.0433,.7657;2.0635,-.6133,1.6033;2.2816,.8876,-.3355;-.6524,1.4927,-1.4215;-.7688,-.2424,.2854;-2.1841,-.7655,.1508;-.6467,1.1825,-.2514;-2.8104,-1.3189,1.2723;-2.8707,-.7204,-1.0687;-4.1101,-1.8133,1.18;-4.169,-1.2174,-1.1582;-4.7921,-1.7638,-.0355;-.5352,3.4709,.4468;-1.9312,4.0096,.21;3.0649,.0081,2.4577;2.5435,1.377,-1.6759;-.4731,-.2511,1.3312;-2.2789,-1.3604,2.217;-2.3927,-.2949,-1.9428;-4.5875,-2.2371,2.0566;-4.6942,-1.1774,-2.1061;-5.8032,-2.149,-.1082;-.071,3.9179,1.3252;.1153,3.6149,-.4167;-1.8758,5.0877,.0328;-2.3923,3.5412,-.6621;-2.5654,3.836,1.0831;2.7097,-.1381,3.4759;3.1391,1.0728,2.2318;4.0319,-.4814,2.3257;3.5688,1.1413,-1.9657;2.4053,2.4553,-1.6273;1.8363,.945,-2.3859; 0.4024987 0.2048156 0.1667717 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= 544 RedAO= T EigKep= 1.69D-06 NBF= 544 NBsUse= 543 1.00D-06 EigRej= 8.68D-07 NBFU= 543 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= 556 556 556 556 556 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.56984207496 -1906.56984207507 -0.000000000107 -1906.56984208 2 1.901723709757e+03 -8.489879250418e+03 2.687560747943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246079115 LenY= 4245761583 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7845 259.14 0.0002 0.000 80 85 -0.16599 83 85 -0.41476 84 85 0.52257 -1906.39401359 2 Singlet-A 4.9545 250.25 0.3333 0.000 83 85 0.53476 84 85 0.43351 3 Singlet-A 5.0271 246.63 0.0101 0.000 81 86 -0.16314 81 87 -0.12912 82 85 0.57772 83 86 -0.23793 83 87 -0.11810 84 86 -0.14796 4 Singlet-A 5.1289 241.73 0.0007 0.000 80 85 0.20351 80 86 -0.11480 83 86 -0.32069 83 87 0.20215 84 86 0.45346 84 87 -0.22192 5 Singlet-A 5.2712 235.21 0.0113 0.000 79 85 -0.19342 80 85 -0.26073 81 85 0.52755 83 86 -0.20126 83 87 0.14614 6 Singlet-A 5.3501 231.74 0.0942 0.000 80 85 -0.19972 81 86 -0.17833 82 85 0.12272 83 86 0.36119 83 87 -0.21718 84 86 0.37391 84 87 -0.23561 7 Singlet-A 5.4042 229.42 0.0269 0.000 80 85 0.52169 81 85 0.37087 82 85 0.11107 83 86 0.20543 8 Singlet-A 5.6464 219.58 0.0086 0.000 79 85 0.39486 79 87 0.11774 80 86 0.11460 81 85 0.14105 81 86 -0.12403 82 85 -0.17454 82 86 0.31898 82 87 -0.17243 83 86 -0.10917 83 87 -0.15101 84 87 -0.16852 9 Singlet-A 5.7249 216.57 0.0243 0.000 79 85 0.23789 80 85 -0.10897 80 86 0.13306 81 86 0.15086 82 85 0.15259 82 87 0.17112 83 86 0.19285 83 87 0.41837 84 87 -0.24296 10 Singlet-A 5.7451 215.81 0.0391 0.000 79 85 0.34279 80 85 -0.12865 80 86 -0.29938 80 87 0.10936 82 86 -0.18190 82 87 0.15747 84 86 0.14922 84 87 0.33246 PT21384.900S 2024-05-16T21:26:49.000 -88.87238 -88.81873 -77.19812 -19.18022 -19.16768 -19.16758 -19.12661 -10.32048 -10.23645 -10.22876 -10.22716 -10.22467 -10.20168 -10.18297 -10.18137 -10.18048 -10.18003 -10.17969 -10.16185 -7.95873 -7.90654 -6.68041 -5.92261 -5.91884 -5.91239 -5.87091 -5.86331 -5.86301 -4.84263 -4.84198 -4.84055 -1.12251 -1.08893 -1.04551 -1.03696 -0.87629 -0.82923 -0.78512 -0.77294 -0.75569 -0.73839 -0.71126 -0.70565 -0.69376 -0.65030 -0.61754 -0.59951 -0.57517 -0.56076 -0.53152 -0.52429 -0.51757 -0.50566 -0.49296 -0.48610 -0.47502 -0.47080 -0.46104 -0.46003 -0.44799 -0.44777 -0.43662 -0.43037 -0.42475 -0.41146 -0.40268 -0.38805 -0.38117 -0.37853 -0.36713 -0.35778 -0.35647 -0.35325 -0.34991 -0.34508 -0.32965 -0.32062 -0.31429 -0.30132 -0.27818 -0.26774 -0.26489 -0.25282 -0.25227 -0.04864 -0.02846 -0.01914 -0.00327 0.00269 0.00753 0.00958 0.01378 0.01721 0.02470 0.02955 0.03166 0.03464 0.03579 0.04366 0.04549 0.05104 0.05158 0.05642 0.05861 0.05968 0.06924 0.07306 0.07546 0.07704 0.07935 0.08562 0.08680 0.08970 0.09269 0.09808 0.10288 0.10572 0.10741 0.11361 0.11432 0.11811 0.12117 0.12477 0.12673 0.12911 0.13263 0.13449 0.13961 0.14390 0.15054 0.15526 0.15721 0.16196 0.16312 0.16814 0.16913 0.17127 0.17645 0.17926 0.18075 0.18250 0.18767 0.19107 0.19329 0.19944 0.20365 0.20475 0.20852 0.21025 0.21451 0.21591 0.21863 0.22176 0.22358 0.22517 0.23223 0.23303 0.23687 0.24056 0.24493 0.24821 0.25298 0.25556 0.25601 0.25736 0.26519 0.26822 0.27116 0.27766 0.28367 0.28429 0.29266 0.29403 0.29763 0.30105 0.30838 0.31221 0.31530 0.31647 0.32308 0.32487 0.32904 0.33354 0.33823 0.34499 0.35437 0.35633 0.35873 0.36373 0.36536 0.37300 0.37338 0.38331 0.38789 0.39224 0.40073 0.40382 0.40942 0.41005 0.42173 0.43080 0.43350 0.44010 0.44977 0.45394 0.47531 0.48422 0.49088 0.49819 0.51024 0.51937 0.52585 0.53351 0.53531 0.53956 0.54194 0.54866 0.55487 0.55636 0.56239 0.56975 0.57525 0.58216 0.58682 0.58995 0.59680 0.60053 0.61283 0.62542 0.63343 0.63972 0.64496 0.64940 0.65317 0.66124 0.66622 0.67727 0.68053 0.68747 0.69124 0.69493 0.69923 0.70342 0.70369 0.71011 0.71434 0.72644 0.72928 0.73647 0.73854 0.73945 0.75270 0.75694 0.76584 0.76832 0.77693 0.77969 0.79377 0.80208 0.82194 0.82640 0.82976 0.83379 0.84071 0.85110 0.85402 0.86223 0.87246 0.88414 0.88566 0.89244 0.89567 0.90935 0.93016 0.93740 0.94507 0.95546 0.96179 0.97934 0.98456 0.99438 1.00628 1.00819 1.02175 1.02979 1.04126 1.04832 1.06596 1.06706 1.08169 1.08229 1.09214 1.10064 1.11579 1.12720 1.13680 1.14283 1.15702 1.17259 1.19188 1.19583 1.20369 1.21229 1.23928 1.25312 1.26673 1.27082 1.27909 1.29945 1.31668 1.32674 1.34404 1.35286 1.36565 1.38859 1.40062 1.41373 1.42538 1.45768 1.46511 1.47466 1.48058 1.48906 1.50279 1.51350 1.52511 1.53472 1.53989 1.54996 1.55590 1.55819 1.56853 1.56977 1.57415 1.58500 1.58953 1.59695 1.60028 1.61231 1.62215 1.63132 1.63668 1.64787 1.65509 1.65932 1.66394 1.67167 1.67618 1.68249 1.69640 1.70477 1.71973 1.72674 1.73796 1.74979 1.75220 1.76193 1.76580 1.76988 1.77824 1.78895 1.79088 1.80103 1.82269 1.83234 1.84445 1.84947 1.86003 1.86809 1.88311 1.88631 1.90023 1.92469 1.93634 1.94369 1.94632 1.95224 1.96253 1.97795 1.98582 1.99687 2.00767 2.01552 2.03043 2.04279 2.04953 2.06181 2.08764 2.09710 2.11337 2.12880 2.14289 2.15757 2.16790 2.16942 2.19069 2.19168 2.21416 2.25513 2.26904 2.30228 2.33653 2.36070 2.36478 2.38301 2.40415 2.41460 2.42112 2.44606 2.46385 2.46603 2.49157 2.49628 2.50443 2.51390 2.52012 2.53289 2.54205 2.57742 2.58951 2.59813 2.61220 2.62393 2.63753 2.64759 2.65128 2.66163 2.67085 2.69132 2.70320 2.70929 2.71462 2.72842 2.76026 2.76295 2.77627 2.78992 2.79173 2.80006 2.80610 2.81415 2.84055 2.84731 2.85193 2.87215 2.88157 2.88741 2.90368 2.90578 2.92346 2.92951 2.93832 2.94960 2.95806 2.97650 2.99491 3.01847 3.04088 3.05885 3.07256 3.08998 3.09365 3.11203 3.12697 3.16428 3.18916 3.20938 3.22969 3.27599 3.29743 3.34299 3.37965 3.39680 3.41047 3.42320 3.49768 3.54770 3.58525 3.62936 3.69138 3.69621 3.78641 3.79875 3.81035 3.81749 3.82087 3.82588 3.85604 3.98236 3.98897 4.00228 4.03154 4.03381 4.11663 4.13857 4.14934 4.18484 4.24348 4.30560 4.84468 5.04877 5.08155 5.10613 5.10934 5.12201 5.22593 5.25375 5.39352 5.45503 5.49622 5.62957 5.89143 7.15120 7.96218 8.02016 13.93749 13.95786 14.03391 17.35196 17.35830 17.37841 17.47446 17.49328 17.54121 23.60159 23.81861 23.85014 23.87611 23.91473 23.93685 23.95190 23.96013 23.99101 24.06975 24.09467 24.18836 49.89340 49.90309 49.92637 50.01882 163.27829 189.15891 189.22447 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.054375 -0.340740 -0.169532 0.087287 -0.071283 -0.120212 -0.236944 0.695512 1.077612 -1.115387 0.192499 -0.943560 -0.316578 -0.504994 -0.199800 -0.055159 -0.444210 -0.336790 -0.295206 0.303038 0.155519 0.169549 0.162856 0.163154 0.162691 0.179069 0.187803 0.166582 0.164076 0.160277 0.185344 0.191784 0.201088 0.204353 0.187573 0.207103 -0.00000 -2.8859 5.6931 3.6863 7.3708 -130.1175 -130.6241 -127.0996 17.2178 5.0289 -1.8766 -0.8371 -1.3437 2.1808 17.2178 5.0289 -1.8766 -73.8241 115.9505 33.4017 -19.0382 20.8441 23.0267 18.3481 5.7535 14.7046 -6.9471 -5570.4058 -2399.5779 -996.3698 344.1486 149.2448 -2.7370 5.6952 70.9728 -19.9012 -1395.7320 -997.9765 -613.1492 -54.2513 -28.8424 60.2041 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Phenthoate CONF213 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.5698421 RMSD=7.478e-09 PG=C01 [X(C12H17O4P1S2)] 0 0.2166917825 1.2229890399 0.9638431312 0 3.5408312824 1.8198369203 1.1238053426 0 2.1372880952 0.8712625229 0.1587274846 0 -0.4665067102 -1.7897744104 -1.3330037055 0 1.9044852213 1.226112709 -1.3926720022 0 2.3098719938 -0.7340186501 0.0401222294 0 -0.5267867208 -1.8879273348 0.9208260897 0 -0.8444309738 0.2397383698 -0.2235756528 0 -2.2953142411 0.5712831928 0.0591230389 0 -0.5828423614 -1.2611515393 -0.1133133087 0 -3.0003315547 1.3584478034 -0.8570757669 0 -2.938961567 0.1211030128 1.2182872407 0 -4.3348638282 1.6851265492 -0.6235698577 0 -4.2724106069 0.4511238298 1.4498637868 0 -4.9736961237 1.2322965401 0.5304824779 0 -0.2930904393 -3.2393374987 -1.4321332071 0 -1.6291965212 -3.9489426625 -1.3526263945 0 2.9304818801 0.9657029361 -2.3918818824 0 2.6529430489 -1.5554161777 1.1857528934 0 -0.581696075 0.5702814091 -1.2250621586 0 -2.50268899 1.7133589308 -1.7532125808 0 -2.4000515531 -0.4878030382 1.934084311 0 -4.8731953108 2.2931843852 -1.3422163288 0 -4.7638120183 0.0973136267 2.3494537026 0 -6.0119328847 1.4867496038 0.7132015207 0 0.1820978985 -3.3758546595 -2.4029462511 0 0.3927393984 -3.5605933391 -0.647316601 0 -1.4748640124 -5.0234235232 -1.4886572362 0 -2.1034110905 -3.7899613128 -0.3818362561 0 -2.301733522 -3.5952700544 -2.138354341 0 2.5339711774 1.3598434041 -3.3254820001 0 3.1038150019 -0.1080048065 -2.4774797508 0 3.8547242745 1.4847732671 -2.1300928648 0 3.6619660891 -1.3177386477 1.5267496001 0 2.6079042997 -2.5841230004 0.8338880274 0 1.9321697988 -1.4080490447 1.9917625099 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H17O4PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2167,1.223,.9638;3.5408,1.8198,1.1238;2.1373,.8713,.1587;-.4665,-1.7898,-1.333;1.9045,1.2261,-1.3927;2.3099,-.734,.0401;-.5268,-1.8879,.9208;-.8444,.2397,-.2236;-2.2953,.5713,.0591;-.5828,-1.2612,-.1133;-3.0003,1.3584,-.8571;-2.939,.1211,1.2183;-4.3349,1.6851,-.6236;-4.2724,.4511,1.4499;-4.9737,1.2323,.5305;-.2931,-3.2393,-1.4321;-1.6292,-3.9489,-1.3526;2.9305,.9657,-2.3919;2.6529,-1.5554,1.1858;-.5817,.5703,-1.2251;-2.5027,1.7134,-1.7532;-2.4001,-.4878,1.9341;-4.8732,2.2932,-1.3422;-4.7638,.0973,2.3495;-6.0119,1.4868,.7132;.1821,-3.3759,-2.4029;.3927,-3.5606,-.6473;-1.4749,-5.0234,-1.4887;-2.1034,-3.79,-.3818;-2.3017,-3.5953,-2.1384;2.534,1.3598,-3.3255;3.1038,-.108,-2.4775;3.8547,1.4848,-2.1301;3.662,-1.3177,1.5268;2.6079,-2.5841,.8339;1.9322,-1.408,1.9918; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Phenthoate/gaussian/octanol/CON #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 Phenthoate CONF213 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 32 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1032 A 918 A 918 1331 1032 84 84 1994.0664264157 36 36 36 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 -0.0414335639 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.381082 0.000000 2.112016 1.949642 0.000000 3.849547 5.926547 4.010751 0.000000 2.898589 3.059868 1.608402 3.836761 0.000000 3.010738 3.035096 1.618882 3.272365 2.461575 0.000000 3.198814 5.507652 3.910399 2.256771 4.578275 3.186499 0.000000 1.871557 4.852079 3.071747 2.343625 3.145832 3.311701 2.436702 0.000000 2.748347 6.062428 4.443858 3.295018 4.491640 4.786639 3.149276 1.514894 0.000000 2.823203 5.294113 3.467031 1.334399 3.742999 2.944352 1.210551 1.527500 2.513983 0.000000 3.699099 6.850079 5.259690 4.069162 4.935748 5.777685 4.451776 2.510128 1.398606 3.641392 0.000000 3.352170 6.699428 5.239629 4.034051 5.612231 5.446977 3.153296 2.545604 1.400216 3.038928 2.417006 0.000000 4.842531 8.068336 6.569864 5.248087 6.303308 7.102483 5.445487 3.798982 2.422082 4.797768 1.393636 2.790547 0.000000 4.580833 7.938919 6.551930 5.220238 6.843585 6.835084 4.447554 3.820488 2.420229 4.357559 2.786286 1.393064 2.413667 0.000000 5.208456 8.555373 7.129842 5.737617 7.141984 7.560239 5.446390 4.313306 2.798723 5.090320 2.415657 2.418258 1.394632 1.395455 0.000000 5.090475 6.843027 5.033350 1.463261 4.977062 3.901227 2.723480 3.724051 4.555609 2.395091 5.366514 5.031692 6.421842 6.144949 6.764277 0.000000 5.960051 8.132694 6.301188 2.452395 6.266555 5.271788 3.260625 4.408589 4.782174 3.139263 5.503996 4.989023 6.292447 5.848172 6.448024 1.514939 0.000000 4.323395 3.669077 2.672767 4.500379 1.455645 3.031312 5.574042 4.413450 5.785494 4.742805 6.138764 6.942409 7.511974 8.179576 8.431329 5.384691 6.784133 0.000000 3.701905 3.490633 2.685042 4.016220 3.865924 1.450814 3.208026 4.176172 5.502490 3.499210 6.680065 5.837908 7.912282 7.215018 8.146554 4.285794 5.523500 4.385492 0.000000 2.419660 4.906506 3.065671 2.365329 2.576685 3.415122 3.263532 1.086859 2.141406 2.142460 2.570295 3.424678 3.961179 4.559693 4.775967 3.826143 4.640788 3.721991 4.559990 0.000000 3.875292 6.694229 5.088618 4.073642 4.448661 5.689152 4.901422 2.694655 2.152185 3.901640 1.084745 3.399327 2.152616 3.871027 3.398906 5.432736 5.743267 5.521434 6.775172 2.296907 0.000000 3.273457 6.424628 5.058300 4.013426 5.703845 5.082430 2.548757 2.757674 2.155948 2.844671 3.399934 1.083308 3.873850 2.149833 3.398895 4.831319 4.834891 7.017211 5.218482 3.795546 4.295557 0.000000 5.689480 8.780727 7.309006 6.007457 6.861351 7.916519 6.441609 4.658212 3.402083 5.705316 2.148654 3.874968 1.084430 3.398506 2.154666 7.182913 7.034756 7.985072 8.822988 4.625915 2.474756 4.958274 0.000000 5.290792 8.569504 7.281721 5.965604 7.729417 7.487398 4.892294 4.690662 3.400550 5.038964 3.870679 2.147134 3.397649 1.084398 2.154273 6.739510 6.316914 9.079456 7.687260 5.521862 4.955416 2.470275 4.296771 0.000000 6.239243 9.567384 8.191219 6.758278 8.195872 8.639287 6.443476 5.397746 3.883188 6.140774 3.398820 3.400479 2.153804 2.154328 1.084467 7.722922 7.281674 9.480497 9.195551 5.838172 4.295270 4.293611 2.484311 2.483075 0.000000 5.699634 7.121396 5.331317 2.020177 5.016510 4.180347 3.709974 4.344644 5.270603 3.209287 5.910262 5.923095 7.013035 7.023714 7.511476 1.089458 2.170804 5.138371 4.722058 4.188410 5.790538 5.815339 7.669364 7.688318 8.468844 0.000000 5.050692 6.480462 4.830580 2.084291 5.074789 3.483891 2.470306 4.019038 4.979668 2.554281 5.979456 5.304300 7.061754 6.500436 7.290928 1.090644 2.176351 5.474578 3.534034 4.283391 6.117278 4.889310 7.904408 6.996495 8.267195 1.777845 0.000000 6.920534 8.877633 7.106957 3.390796 7.105344 5.921181 4.066423 5.449656 5.862551 4.103896 6.591982 5.994771 7.343883 6.814091 7.446663 2.140735 1.093998 7.489494 6.018167 5.670694 6.819872 5.756994 8.068634 7.195153 8.235019 2.509169 2.517075 0.000000 5.685367 8.099029 6.324772 2.754074 6.499694 5.384599 2.792921 4.224755 4.387679 2.962957 5.247517 4.307547 5.917297 5.103576 5.856102 2.164156 1.092057 7.210874 5.483925 4.694503 5.685651 4.044222 6.752681 5.445051 6.657276 3.078948 2.520686 1.772443 0.000000 6.259530 8.608172 6.703090 2.697492 6.441588 5.848027 3.927345 4.527405 4.710532 3.536027 5.164207 5.048221 5.857540 5.756056 6.129231 2.158723 1.093050 6.945706 6.305514 4.598310 5.326374 5.123551 6.474577 6.311690 6.908247 2.507503 3.079705 1.773539 1.778368 0.000000 4.877174 4.584923 3.540591 4.784656 2.037128 3.970110 6.160145 4.721235 5.949737 5.186730 6.059830 7.220340 7.388304 8.364002 8.440960 5.720971 7.029035 1.088199 5.372535 3.839603 5.288190 7.444556 7.724674 9.330408 9.453018 5.367422 5.997345 7.758272 7.529333 7.024704 0.000000 4.685054 4.108140 2.973672 4.109181 2.096442 2.713035 5.281844 4.559567 6.003864 4.528849 6.483579 7.087054 7.873134 8.375282 8.722983 4.736767 6.198346 1.090972 3.964538 3.951153 5.939261 7.063901 8.407570 9.232605 9.788797 4.384157 4.756027 6.789949 6.712952 6.441737 1.788409 0.000000 4.782912 3.286130 2.926548 5.480059 2.100982 3.466906 6.315129 5.221779 6.591669 5.594596 6.973401 7.695805 8.329412 8.940629 9.224067 6.325246 7.759066 1.091875 4.656379 4.619221 6.372676 7.715621 8.800617 9.811756 10.268167 6.098224 6.296006 8.436384 8.147306 7.981784 1.785764 1.794849 0.000000 4.317647 3.165662 2.997975 5.044333 4.252404 2.092594 4.270586 5.079074 6.419620 4.550979 7.565105 6.762962 8.808539 8.129521 9.059243 5.300000 6.573465 4.594001 1.091282 5.398681 7.612403 6.132110 9.701480 8.583295 10.105015 5.638070 4.521593 7.015112 6.556993 7.361104 5.655614 4.220052 4.611261 0.000000 4.497654 4.511016 3.552043 3.844270 4.468810 2.035135 3.212248 4.583780 5.882041 3.581663 7.060845 6.183343 8.279656 7.545256 8.493396 3.738974 4.959496 4.807381 1.088152 4.935898 7.160978 5.539369 9.191866 7.989321 9.533528 4.121707 2.838030 5.292769 5.012836 5.827623 5.732425 4.164402 5.186103 1.787410 0.000000 3.304821 3.709500 2.932124 4.117455 4.288819 2.099018 2.724639 3.915666 5.052175 3.283018 6.332373 5.163767 7.462132 6.499769 7.536428 4.475317 5.506760 5.084060 1.091276 4.536659 6.590599 4.429257 8.433714 6.872426 8.551219 5.123327 3.737383 6.065652 5.252941 6.306167 6.024656 4.799687 5.390207 1.793485 1.783379 0.000000 C12H17O4PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 303.2297609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;4;5;6;7;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,-1.4256,-.6074;3.7381,-1.7514,-.6908;2.2569,-.6941,.0086;-.575,2.0433,.7657;2.0635,-.6133,1.6033;2.2816,.8876,-.3355;-.6524,1.4927,-1.4215;-.7688,-.2424,.2854;-2.1841,-.7655,.1508;-.6467,1.1825,-.2514;-2.8104,-1.3189,1.2723;-2.8707,-.7204,-1.0687;-4.1101,-1.8133,1.18;-4.169,-1.2174,-1.1582;-4.7921,-1.7638,-.0355;-.5352,3.4709,.4468;-1.9312,4.0096,.21;3.0649,.0081,2.4577;2.5435,1.377,-1.6759;-.4731,-.2511,1.3312;-2.2789,-1.3604,2.217;-2.3927,-.2949,-1.9428;-4.5875,-2.2371,2.0566;-4.6942,-1.1774,-2.1061;-5.8032,-2.149,-.1082;-.071,3.9179,1.3252;.1153,3.6149,-.4167;-1.8758,5.0877,.0328;-2.3923,3.5412,-.6621;-2.5654,3.836,1.0831;2.7097,-.1381,3.4759;3.1391,1.0728,2.2318;4.0319,-.4814,2.3257;3.5688,1.1413,-1.9657;2.4053,2.4553,-1.6273;1.8363,.945,-2.3859; 0.4024987 0.2048156 0.1667717 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= 918 RedAO= T EigKep= 1.12D-06 NBF= 918 NBsUse= 917 1.00D-06 EigRej= 5.39D-07 NBFU= 917 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= 1022 1022 1022 1022 1022 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1906.57458881921 -1906.65982606753 -0.085237248321 -1906.65619730116 0.003628766371 -1906.66224604463 -0.006048743471 -1906.66233966601 -0.000093621382 -1906.66234736640 -0.000007700387 -1906.66234841406 -0.000001047663 -1906.66234848619 -0.000000072132 -1906.66234850329 -0.000000017099 -1906.66234850397 -0.000000000678 -1906.66234850406 -0.000000000086 -1906.66234850417 -0.000000000115 -1906.66234850 12 1.901366055390e+03 -8.490193178148e+03 2.688139823611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244568487 LenY= 4243502431 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. PT21580.400S 2024-05-16T21:41:57.000 -88.86971 -88.81540 -77.18464 -19.17931 -19.16543 -19.16523 -19.12441 -10.31679 -10.23367 -10.22684 -10.22450 -10.22157 -10.20013 -10.18150 -10.17979 -10.17903 -10.17866 -10.17830 -10.16042 -7.95510 -7.90268 -6.66318 -5.91853 -5.91513 -5.90971 -5.86606 -5.86008 -5.85979 -4.82574 -4.82523 -4.82354 -1.11828 -1.08111 -1.03944 -1.03288 -0.87414 -0.82562 -0.77934 -0.76989 -0.75415 -0.73439 -0.70560 -0.70216 -0.69040 -0.64794 -0.61612 -0.59793 -0.57127 -0.55901 -0.52958 -0.52007 -0.51544 -0.50240 -0.49067 -0.48376 -0.47306 -0.46897 -0.45952 -0.45861 -0.44616 -0.44545 -0.43445 -0.42872 -0.42331 -0.40941 -0.40093 -0.38626 -0.38041 -0.37676 -0.36549 -0.35618 -0.35483 -0.35163 -0.34863 -0.34378 -0.32822 -0.31966 -0.31232 -0.29993 -0.27692 -0.26674 -0.26457 -0.25191 -0.25123 -0.04816 -0.02754 -0.01785 -0.00279 0.00262 0.00676 0.00885 0.01316 0.01585 0.02238 0.02874 0.03017 0.03336 0.03470 0.04228 0.04372 0.04934 0.05019 0.05513 0.05673 0.05846 0.06775 0.07208 0.07364 0.07470 0.07692 0.08273 0.08541 0.08761 0.09062 0.09588 0.10115 0.10284 0.10546 0.11115 0.11159 0.11523 0.11921 0.12152 0.12379 0.12683 0.12799 0.13213 0.13663 0.14137 0.14483 0.15100 0.15179 0.15723 0.15794 0.16317 0.16328 0.16560 0.17052 0.17321 0.17474 0.17686 0.18271 0.18567 0.18884 0.19338 0.19484 0.19777 0.20099 0.20240 0.20365 0.20910 0.21113 0.21182 0.21517 0.21659 0.22203 0.22417 0.22699 0.22880 0.23362 0.23568 0.23973 0.24199 0.24404 0.24720 0.24888 0.25358 0.25825 0.25954 0.26237 0.26620 0.27068 0.27539 0.27769 0.28093 0.28501 0.29194 0.29615 0.29789 0.30377 0.30636 0.31022 0.31606 0.31719 0.31878 0.32026 0.32549 0.32883 0.33137 0.33544 0.33834 0.34180 0.34543 0.34709 0.35164 0.35498 0.35791 0.36114 0.36530 0.36910 0.37063 0.37436 0.37717 0.38041 0.38978 0.39160 0.39995 0.40604 0.41016 0.41679 0.42008 0.42139 0.42936 0.43204 0.43683 0.43939 0.44405 0.44566 0.45084 0.45545 0.46223 0.46622 0.47065 0.47545 0.47646 0.47960 0.48522 0.48950 0.49247 0.49753 0.50180 0.50738 0.51032 0.52007 0.52345 0.52507 0.52831 0.53125 0.53399 0.53823 0.54472 0.54717 0.55002 0.55867 0.56131 0.56365 0.56775 0.56912 0.57345 0.57736 0.58344 0.58613 0.58799 0.58853 0.59551 0.60067 0.60750 0.61195 0.61484 0.61958 0.62467 0.62758 0.63029 0.63768 0.64142 0.64468 0.65117 0.65182 0.65872 0.66594 0.67036 0.67631 0.67707 0.68661 0.68968 0.69544 0.69636 0.70001 0.70492 0.71119 0.71522 0.72479 0.73116 0.73245 0.73673 0.74182 0.74575 0.75205 0.75868 0.76444 0.76876 0.77556 0.78024 0.78490 0.79193 0.79944 0.80634 0.81447 0.81707 0.82613 0.82962 0.83194 0.83596 0.84593 0.85163 0.86295 0.86345 0.86930 0.87043 0.88131 0.89936 0.90310 0.90667 0.91281 0.91669 0.91840 0.92981 0.94596 0.94975 0.95579 0.95635 0.96836 0.97195 0.97739 0.98344 0.98500 0.99563 0.99979 1.00857 1.01817 1.02178 1.02327 1.03103 1.04245 1.04492 1.04986 1.05199 1.05528 1.06038 1.06578 1.07545 1.08325 1.08890 1.09016 1.09416 1.09970 1.11064 1.11311 1.11500 1.12030 1.12232 1.12594 1.12955 1.13437 1.14037 1.14842 1.15070 1.15250 1.15494 1.16170 1.16616 1.17016 1.17821 1.17963 1.18673 1.18831 1.19298 1.19790 1.20293 1.20709 1.20955 1.21270 1.21847 1.21984 1.22889 1.23426 1.23798 1.24230 1.24486 1.24933 1.25462 1.26026 1.26530 1.26921 1.27543 1.27939 1.28614 1.29071 1.29212 1.30380 1.30837 1.31383 1.31832 1.32156 1.32858 1.33442 1.33953 1.34168 1.34743 1.35373 1.35837 1.36300 1.36963 1.37254 1.37503 1.38423 1.38525 1.39169 1.39525 1.40194 1.40768 1.41451 1.41871 1.42367 1.42904 1.43618 1.43712 1.44496 1.44848 1.44986 1.46303 1.46929 1.48125 1.48454 1.49371 1.49901 1.50107 1.50870 1.51839 1.51999 1.53062 1.53327 1.54580 1.55032 1.55320 1.57094 1.57754 1.59300 1.60225 1.61110 1.62404 1.62935 1.64024 1.64881 1.65604 1.66444 1.67053 1.67904 1.69775 1.71101 1.71378 1.71778 1.72469 1.73117 1.74510 1.75911 1.76703 1.77687 1.78780 1.79378 1.79681 1.80283 1.81287 1.83030 1.83544 1.85085 1.86253 1.86582 1.87479 1.88643 1.89436 1.90228 1.91984 1.92438 1.92738 1.93863 1.94304 1.95118 1.95699 1.96419 1.97278 1.98400 1.99070 2.00159 2.00602 2.01207 2.02258 2.03120 2.03576 2.04674 2.05318 2.06127 2.06469 2.07142 2.08025 2.10202 2.10604 2.11287 2.11344 2.12657 2.13401 2.14488 2.15147 2.16342 2.17372 2.17938 2.19220 2.19688 2.21187 2.21523 2.23417 2.24523 2.26085 2.27454 2.27593 2.28109 2.28752 2.30921 2.31181 2.32665 2.33284 2.34819 2.35872 2.37122 2.37786 2.39998 2.41182 2.42915 2.44291 2.44758 2.46927 2.48183 2.49328 2.50052 2.53374 2.54523 2.54897 2.56902 2.58443 2.62412 2.63988 2.65951 2.69242 2.70764 2.72488 2.74288 2.75857 2.77464 2.78715 2.79371 2.80055 2.80707 2.81175 2.81475 2.83568 2.84087 2.84462 2.86064 2.86371 2.87135 2.88350 2.88807 2.89306 2.91113 2.92435 2.92831 2.93310 2.93924 2.94329 2.94779 2.95532 2.96499 2.96911 2.97125 2.98319 3.00345 3.01710 3.03241 3.04998 3.05709 3.06415 3.07201 3.07602 3.08297 3.09457 3.10246 3.11862 3.12804 3.13251 3.15344 3.16767 3.17438 3.19482 3.19945 3.20964 3.22109 3.23946 3.25869 3.26205 3.26462 3.27294 3.28238 3.30134 3.31155 3.31751 3.32048 3.32126 3.33398 3.34863 3.35206 3.35387 3.36026 3.37023 3.37588 3.38841 3.39092 3.41082 3.41555 3.43549 3.44791 3.46342 3.47688 3.49418 3.50709 3.52454 3.55478 3.55605 3.56791 3.57656 3.58162 3.58397 3.59472 3.60285 3.61131 3.62562 3.63624 3.64710 3.65187 3.66489 3.67856 3.68357 3.69472 3.70291 3.70351 3.72166 3.73045 3.73487 3.74978 3.75655 3.77243 3.77817 3.78847 3.79418 3.80504 3.81893 3.82739 3.84437 3.85240 3.85762 3.87742 3.88427 3.89306 3.94737 3.96064 3.98753 4.00279 4.00816 4.04754 4.11218 4.12549 4.15183 4.16894 4.16981 4.17802 4.19723 4.20273 4.20762 4.22426 4.22649 4.24518 4.25752 4.26453 4.27916 4.28356 4.30368 4.30884 4.31217 4.31900 4.33344 4.33837 4.34721 4.34898 4.35319 4.36327 4.37390 4.38513 4.39989 4.41384 4.42554 4.42733 4.44205 4.44737 4.46554 4.47448 4.47918 4.48176 4.48903 4.49493 4.50144 4.50856 4.52054 4.52220 4.55104 4.55634 4.56126 4.58096 4.58706 4.59891 4.62757 4.63082 4.64724 4.66793 4.69000 4.69290 4.69896 4.70665 4.72501 4.72834 4.73774 4.75218 4.78557 4.79853 4.81671 4.83452 4.83703 4.84147 4.86168 4.90148 4.94314 4.96515 5.01780 5.02078 5.04542 5.07096 5.10153 5.10925 5.12585 5.14265 5.18466 5.19259 5.21197 5.21597 5.22502 5.26800 5.28693 5.30462 5.30694 5.33459 5.35493 5.39749 5.42076 5.42879 5.44587 5.48135 5.48301 5.52728 5.53043 5.55035 5.55473 5.56928 5.61270 5.62222 5.63688 5.64659 5.66440 5.67662 5.71307 5.71688 5.76087 5.76686 5.80367 5.81311 5.81850 5.83182 5.84843 5.85228 5.87859 5.90773 5.93126 5.94519 5.95291 5.96235 5.98554 5.99562 6.07130 6.14284 6.23268 6.26017 6.34423 6.36102 6.37182 6.42055 6.47738 6.64134 6.91013 7.08613 7.09010 7.09178 7.14266 7.16515 7.19148 7.22162 7.23089 7.23524 7.27567 7.28805 7.29178 7.29944 7.31437 7.33198 7.34800 7.36527 7.38013 7.39765 7.40872 7.43109 7.44442 7.45204 7.46005 7.48709 7.52521 7.55978 7.58283 7.63743 7.65333 7.71205 7.73166 7.80371 7.83982 7.86786 7.88518 7.89861 7.90533 7.90908 7.93065 7.94610 7.95417 7.96631 7.97408 7.97952 7.98855 8.03140 8.04868 8.11753 8.14954 8.16193 8.17509 8.24355 8.25355 8.27856 8.28616 8.34830 8.36589 8.41609 8.44958 8.49979 8.55688 8.78281 9.38790 14.23623 14.26346 14.32013 14.38905 14.40802 14.41807 14.42447 14.44693 14.45639 14.46635 14.48580 14.49795 14.52311 14.61234 14.69861 14.70745 14.75852 14.78720 14.87483 14.90729 14.94599 15.10150 15.22335 17.46394 17.48956 17.57456 17.80499 17.85382 17.95869 23.98373 24.25867 24.26303 24.28563 24.41537 24.50258 24.94543 24.97799 25.11305 25.36371 25.40280 25.79148 50.13083 50.14994 50.24979 50.52196 164.05488 189.33894 189.52293 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.721666 -0.730535 1.118644 -0.514431 -0.422062 -0.458415 -0.710794 0.197582 1.889218 0.367762 -0.457168 -0.518019 -0.239008 -0.442876 -0.541817 0.100427 -0.480292 -0.150172 -0.181909 0.167279 0.156677 0.170407 0.153789 0.153114 0.153325 0.162458 0.193102 0.162231 0.179783 0.163040 0.167837 0.183689 0.177782 0.177122 0.178582 0.195312 -0.00000 -2.9316 5.6189 3.8229 7.4014 -130.3180 -130.0881 -126.5954 17.0955 5.1509 -1.7379 -1.3175 -1.0876 2.4051 17.0955 5.1509 -1.7379 -70.8242 113.3490 33.3436 -17.9352 21.4041 23.1351 18.5076 5.1919 15.1507 -7.2597 -5569.4522 -2400.8654 -997.3246 336.1051 147.2358 -2.6153 6.0229 70.5147 -19.6321 -1393.6924 -1001.7015 -611.8184 -53.5847 -26.7481 57.0892 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 APULGAR 2024-05-16T00:00:00.000 0 Single Point Phenthoate CONF213 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1906.6623485 RMSD=4.694e-09 Dipole=-1.0004246,-1.7929633,-2.0648885 Quadrupole=1.0101709,-1.9407248,0.9305539,-11.0252237,-7.0778117,-2.4101459 PG=C01 [X(C12H17O4P1S2)] 0 0.2166917825 1.2229890399 0.9638431312 0 3.5408312824 1.8198369203 1.1238053426 0 2.1372880952 0.8712625229 0.1587274846 0 -0.4665067102 -1.7897744104 -1.3330037055 0 1.9044852213 1.226112709 -1.3926720022 0 2.3098719938 -0.7340186501 0.0401222294 0 -0.5267867208 -1.8879273348 0.9208260897 0 -0.8444309738 0.2397383698 -0.2235756528 0 -2.2953142411 0.5712831928 0.0591230389 0 -0.5828423614 -1.2611515393 -0.1133133087 0 -3.0003315547 1.3584478034 -0.8570757669 0 -2.938961567 0.1211030128 1.2182872407 0 -4.3348638282 1.6851265492 -0.6235698577 0 -4.2724106069 0.4511238298 1.4498637868 0 -4.9736961237 1.2322965401 0.5304824779 0 -0.2930904393 -3.2393374987 -1.4321332071 0 -1.6291965212 -3.9489426625 -1.3526263945 0 2.9304818801 0.9657029361 -2.3918818824 0 2.6529430489 -1.5554161777 1.1857528934 0 -0.581696075 0.5702814091 -1.2250621586 0 -2.50268899 1.7133589308 -1.7532125808 0 -2.4000515531 -0.4878030382 1.934084311 0 -4.8731953108 2.2931843852 -1.3422163288 0 -4.7638120183 0.0973136267 2.3494537026 0 -6.0119328847 1.4867496038 0.7132015207 0 0.1820978985 -3.3758546595 -2.4029462511 0 0.3927393984 -3.5605933391 -0.647316601 0 -1.4748640124 -5.0234235232 -1.4886572362 0 -2.1034110905 -3.7899613128 -0.3818362561 0 -2.301733522 -3.5952700544 -2.138354341 0 2.5339711774 1.3598434041 -3.3254820001 0 3.1038150019 -0.1080048065 -2.4774797508 0 3.8547242745 1.4847732671 -2.1300928648 0 3.6619660891 -1.3177386477 1.5267496001 0 2.6079042997 -2.5841230004 0.8338880274 0 1.9321697988 -1.4080490447 1.9917625099