Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Phorate/ CONF424 octanol EM64L-G16RevC.01 6-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 69 69 420 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C7H17O2PS3)] C1[X(C7H17O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 243.24246099999993 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8577,.5679,.8793;1.9453,-1.373,-1.2413;-2.2396,.7804,1.8958;-1.1529,.5162,.3318;-1.3459,1.5272,-.8905;-1.3684,-.8208,-.5144;-1.7244,2.9045,-.6996;-1.335,-2.1026,.1402;1.7009,.3313,-.7287;3.17,-1.9223,-.0206;-.6169,3.7549,-.1278;-1.5584,-3.1687,-.8987;4.5601,-1.3631,-.2444;-2.6153,2.9491,-.0699;-2.0012,3.2498,-1.6945;-2.1138,-2.1344,.9057;-.3683,-2.2373,.6312;1.1503,.8422,-1.5177;2.6552,.8498,-.6308;2.7958,-1.683,.9772;3.1771,-3.0108,-.0947;-.9418,4.7963,-.1317;-.3806,3.4901,.9026;.2941,3.6877,-.7231;-2.5233,-3.0524,-1.393;-.7729,-3.1605,-1.654;-1.5482,-4.1451,-.4135;5.2415,-1.736,.5226;4.9544,-1.6607,-1.2157;4.5798,-.2743,-.1912; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5009274/Gau-22836.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5009274/" chk=/home/valentin/Almacen/Insecticides/Phorate/gaussian/octanol/CONF424/opt-b3 #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 Phorate/ CONF424 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 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 (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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.0844 1.8311 1.7964 1.8143 1.9227 1.5979 1.5969 1.441 1.4397 1.5089 1.0919 1.0889 1.5052 1.0925 1.0926 1.0893 1.0904 1.515 1.0922 1.0911 1.0909 1.0898 1.0904 1.0904 1.0898 1.0904 1.0916 1.0896 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 102.1426 100.7795 109.1543 107.5614 106.8634 117.8426 118.0228 96.203 122.3473 120.09 113.337 109.2578 104.4107 110.9325 110.7334 107.8488 108.2575 109.1408 109.5489 110.9282 110.7443 108.2013 115.8391 110.042 105.231 107.8782 110.9562 106.5225 114.0952 108.4859 105.1125 111.6257 110.6219 106.4286 108.5506 112.3642 111.8152 107.4573 107.8006 108.6612 111.6379 111.4747 109.0098 108.837 107.7849 107.9603 110.0514 111.2797 112.2067 107.8922 107.1857 108.0403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -179.043 -50.1026 52.2753 -86.159 36.5071 150.9049 -68.6136 167.5856 51.2565 -73.1795 51.934 165.4607 -92.3761 31.4291 157.719 71.3233 -52.0246 -178.184 72.4518 -51.8042 -166.9545 -179.6856 59.4744 -58.8265 173.053 -68.2458 54.2592 -63.6064 55.0948 177.5999 56.1085 174.8097 -62.6853 -60.3189 61.6409 -179.2805 59.4049 -178.6353 -59.5567 179.5669 -58.4733 60.6053 -179.8817 -60.3348 60.861 56.6872 176.234 -62.5701 -61.6234 57.9234 179.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 433 A 420 A 660 433 1426.1141231945 30 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= 420 RedAO= T EigKep= 1.34D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 Berny optimization. local minimum Step number 15 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00401 0.00604 0.00654 0.00699 0.00781 0.00856 0.01144 0.01164 0.02226 0.03572 0.04968 0.05198 0.05245 0.05569 0.05614 0.05675 0.05723 0.05752 0.05793 0.05882 0.05979 0.06020 0.07655 0.08476 0.11319 0.11763 0.11900 0.12352 0.12971 0.13339 0.13543 0.13959 0.14139 0.14723 0.15348 0.15554 0.15952 0.15978 0.16006 0.16027 0.16048 0.16103 0.16197 0.16492 0.19741 0.21214 0.22030 0.22392 0.22715 0.23619 0.24200 0.24513 0.25163 0.25782 0.26502 0.27262 0.31077 0.31617 0.31830 0.32974 0.34445 0.34529 0.34593 0.34652 0.34662 0.34694 0.34728 0.34751 0.34756 0.34774 0.34788 0.34821 0.34868 0.34890 0.34962 0.35133 0.35771 0.36596 0.39470 0.40701 0.42650 0.51024 0.52905 -3.99158777e-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 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 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 4.00885 3.51320 3.43586 3.47473 3.69235 3.04008 3.04141 2.76871 2.76411 2.86137 2.06376 2.05936 2.85348 2.06551 2.06404 2.05898 2.05969 2.87905 2.06575 2.06524 2.06800 2.06306 2.06542 2.06518 2.06462 2.06735 2.06960 2.06567 2.06563 1.77358 1.76677 1.92456 1.86451 1.87468 2.05733 2.04735 1.67183 2.16963 2.12623 1.96025 1.89616 1.80283 1.95304 1.94686 1.89781 1.87124 1.89560 1.88952 1.94873 1.94758 1.90922 2.04930 1.89940 1.82291 1.86651 1.93467 1.88593 2.00927 1.88179 1.81231 1.94307 1.93653 1.87182 1.89615 1.95121 1.93676 1.88678 1.89053 1.90079 1.93483 1.93427 1.90495 1.90200 1.89311 1.89377 1.91182 1.94286 1.95215 1.88904 1.87434 1.89129 -3.02991 -0.77443 1.00312 -1.51248 0.60953 2.62038 -1.09915 3.04509 0.99322 -1.13334 1.04726 3.02949 -1.59360 0.58301 2.76668 1.13000 -1.04789 3.04426 1.37258 -0.79741 -2.81054 3.04798 0.93974 -1.13173 3.01467 -1.18779 0.93806 -1.13037 0.95035 3.07620 1.00015 3.08087 -1.07646 -1.06038 1.05403 3.13865 1.01388 3.12829 -1.07028 -3.12658 -1.01217 1.07245 -3.09209 -1.00357 1.11505 1.04279 3.13131 -1.03325 -1.04053 1.04798 -3.11658 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 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-0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00009 -0.00009 -0.00009 -0.00011 -0.00010 -0.00011 -0.00004 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00015 0.00016 0.00014 0.00013 0.00014 0.00014 -0.00028 -0.00029 -0.00029 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00000 -0.00003 0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00013 0.00013 0.00014 0.00015 0.00019 0.00014 -0.00001 -0.00003 -0.00001 0.00006 0.00005 0.00004 0.00011 0.00008 0.00008 0.00007 0.00010 0.00008 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00009 -0.00007 -0.00008 -0.00013 -0.00011 -0.00011 -0.00009 -0.00007 -0.00008 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 0.00015 0.00015 0.00014 0.00015 0.00015 0.00014 0.00020 0.00020 0.00019 0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00001 0.00003 -0.00002 -0.00000 -0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00004 0.00005 0.00004 0.00008 0.00003 -0.00005 -0.00007 -0.00004 0.00005 0.00004 0.00003 0.00008 0.00005 0.00008 0.00022 0.00025 0.00022 0.00014 0.00016 0.00015 -0.00030 -0.00029 -0.00029 -0.00008 -0.00006 -0.00007 -0.00013 -0.00011 -0.00011 -0.00008 -0.00006 -0.00007 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 0.00018 0.00018 0.00018 0.00018 0.00018 0.00017 0.00023 0.00022 0.00022 4.00887 3.51320 3.43584 3.47471 3.69232 3.04006 3.04140 2.76873 2.76415 2.86136 2.06376 2.05936 2.85347 2.06551 2.06404 2.05899 2.05970 2.87906 2.06576 2.06524 2.06800 2.06306 2.06543 2.06518 2.06462 2.06736 2.06960 2.06567 2.06564 1.77360 1.76677 1.92453 1.86450 1.87468 2.05735 2.04736 1.67184 2.16966 2.12624 1.96021 1.89614 1.80283 1.95306 1.94689 1.89782 1.87123 1.89559 1.88949 1.94873 1.94760 1.90923 2.04933 1.89938 1.82290 1.86654 1.93467 1.88589 2.00928 1.88180 1.81234 1.94306 1.93653 1.87179 1.89616 1.95121 1.93675 1.88679 1.89052 1.90079 1.93484 1.93428 1.90494 1.90200 1.89311 1.89376 1.91183 1.94287 1.95215 1.88903 1.87435 1.89129 -3.02987 -0.77439 1.00317 -1.51244 0.60961 2.62040 -1.09920 3.04502 0.99318 -1.13329 1.04730 3.02951 -1.59352 0.58306 2.76676 1.13022 -1.04764 3.04448 1.37272 -0.79725 -2.81039 3.04768 0.93944 -1.13201 3.01459 -1.18786 0.93798 -1.13049 0.95025 3.07609 1.00008 3.08082 -1.07653 -1.06042 1.05400 3.13862 1.01382 3.12825 -1.07032 -3.12660 -1.01218 1.07243 -3.09190 -1.00339 1.11523 1.04298 3.13149 -1.03308 -1.04030 1.04821 -3.11636 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001092 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.697004e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.1214 1.8591 1.8182 1.8388 1.9539 1.6087 1.6094 1.4651 1.4627 1.5142 1.0921 1.0898 1.51 1.093 1.0922 1.0896 1.0899 1.5235 1.0932 1.0929 1.0943 1.0917 1.093 1.0928 1.0926 1.094 1.0952 1.0931 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 101.6188 101.2285 110.2692 106.8284 107.4112 117.8765 117.3043 95.789 124.3107 121.8238 112.314 108.6422 103.2945 111.9007 111.547 108.7366 107.2139 108.6099 108.2613 111.6541 111.5884 109.3904 117.416 108.8275 104.4452 106.9433 110.8486 108.0558 115.1229 107.8187 103.8379 111.3299 110.9548 107.2473 108.6417 111.7964 110.9683 108.1044 108.3195 108.9073 110.8576 110.8254 109.1456 108.9765 108.4674 108.505 109.5395 111.3179 111.8502 108.2339 107.3917 108.363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -173.6012 -44.3715 57.4748 -86.6585 34.9233 150.1365 -62.9766 174.4709 56.9075 -64.9356 60.0037 173.5769 -91.3067 33.4038 158.5188 64.744 -60.0397 174.4234 78.6431 -45.688 -161.0322 174.6363 53.8429 -64.8431 172.7279 -68.0556 53.7466 -64.7652 54.4512 176.2535 57.3047 176.5211 -61.6767 -60.7554 60.3916 179.8315 58.0908 179.2378 -61.3224 -179.1398 -57.9928 61.447 -177.1635 -57.5004 63.8878 59.7476 179.4107 -59.2011 -59.618 60.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0338049145 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8577,.568,.8793;1.9453,-1.373,-1.2413;-2.2396,.7804,1.8958;-1.1529,.5162,.3318;-1.3459,1.5272,-.8905;-1.3684,-.8208,-.5144;-1.7244,2.9045,-.6996;-1.335,-2.1026,.1402;1.7009,.3313,-.7287;3.17,-1.9222,-.0206;-.6169,3.7549,-.1278;-1.5584,-3.1687,-.8987;4.5601,-1.3631,-.2444;-2.6153,2.9491,-.0699;-2.0012,3.2499,-1.6944;-2.1138,-2.1344,.9057;-.3683,-2.2373,.6312;1.1503,.8422,-1.5177;2.6552,.8498,-.6308;2.7958,-1.683,.9772;3.1771,-3.0108,-.0947;-.9418,4.7963,-.1317;-.3806,3.4901,.9026;.2941,3.6877,-.7231;-2.5233,-3.0524,-1.393;-.7728,-3.1605,-1.654;-1.5482,-4.1451,-.4135;5.2415,-1.736,.5226;4.9544,-1.6607,-1.2157;4.5798,-.2743,-.1912; 0.000000 3.073648 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0.2709952 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= 430 430 430 430 430 MxSgAt= 30 MxSgA2= 30. 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= 420 RedAO= T EigKep= 1.71D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 430 430 430 430 430 MxSgAt= 30 MxSgA2= 30. 1 -1.30684877e+00 -9.23790925e-01 -4.52043389e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 15 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006447070 0.003941168 0.009920588 -0.004379011 -0.006772161 -0.009810654 -0.010725485 0.001976807 0.012891148 0.003325143 -0.000374860 -0.002024086 0.001286476 -0.003409937 -0.006442555 -0.002682484 0.000268988 -0.007363825 -0.004901569 0.011184417 -0.001180517 0.000098382 -0.011098057 0.005369004 0.003478999 0.005784639 -0.004618468 0.002481910 -0.002954564 0.004271016 0.002624281 0.002612750 0.001905174 -0.000240643 -0.002411777 -0.002325489 0.004267630 0.001126119 0.000821363 -0.000638557 -0.000970094 0.000372202 0.000083473 -0.000974254 -0.001633366 -0.001118082 0.000978348 0.000068257 0.001187622 0.001178899 -0.000456182 -0.001705166 -0.000309147 0.000024334 0.000554035 0.000005164 0.000772000 -0.000751770 0.000686736 0.000879193 -0.000463356 -0.001376867 -0.000850449 -0.001104871 0.002257828 -0.000231738 0.000151329 -0.000914779 0.001106372 0.001232707 -0.001231236 -0.001469617 -0.001726418 0.001486696 -0.000550271 0.001403530 0.001144441 -0.000940341 0.000131044 -0.002230614 0.001498992 0.001487420 -0.001021178 0.002002714 0.000532427 -0.000614122 -0.002217458 -0.000336065 0.002030647 0.000212660 0.012891148 0.003728839 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1963.70468586511 -1963.70468717855 -0.000001313449 -1963.70468718689 -0.000000008336 -1963.70468719156 -0.000000004671 -1963.70468719209 -0.000000000533 -1963.70468719226 -0.000000000165 -1963.70468719232 -0.000000000064 -1963.70468719220 0.000000000123 -1963.70468719 8 1.959537285592e+03 -7.470212299887e+03 2.136986469650e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887053380 LenY= 1886865450 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) PT38425.300S Thu Apr 6 16:04:56 2023 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.397235 0.526480 -0.167878 -0.371300 -0.068888 0.001970 -0.252391 -0.262852 -0.868364 -0.426617 -0.504410 -0.571008 -0.644811 0.201114 0.187281 0.206484 0.197673 0.280265 0.253761 0.201493 0.204115 0.164490 0.191690 0.163618 0.164307 0.165061 0.164065 0.155360 0.164467 0.147590 -0.00000 -88.86384 -88.84562 -88.81554 -77.19539 -19.16364 -19.16197 -10.23333 -10.23264 -10.23010 -10.19711 -10.16183 -10.16111 -10.16033 -7.95049 -7.93179 -7.90339 -6.67757 -5.91414 -5.91045 -5.90457 -5.89577 -5.89201 -5.88549 -5.86777 -5.86015 -5.85987 -4.83956 -4.83937 -4.83776 -1.08507 -1.04178 -0.82803 -0.79608 -0.77156 -0.75871 -0.73855 -0.70419 -0.65902 -0.64456 -0.62434 -0.58188 -0.56031 -0.52141 -0.49862 -0.48833 -0.47672 -0.46137 -0.45606 -0.44316 -0.42560 -0.42097 -0.40766 -0.40140 -0.39237 -0.39022 -0.38631 -0.37662 -0.37015 -0.36183 -0.35215 -0.34929 -0.33889 -0.32037 -0.31756 -0.30297 -0.27322 -0.25582 -0.24973 -0.23212 -0.01981 -0.01151 0.00623 0.00680 0.01235 0.01912 0.02081 0.02815 0.03261 0.03477 0.03653 0.04132 0.04927 0.04984 0.05666 0.05923 0.06830 0.07082 0.07165 0.07252 0.07486 0.08072 0.08712 0.08971 0.09129 0.09538 0.09874 0.10162 0.10617 0.11111 0.11200 0.11527 0.11739 0.12391 0.12504 0.12861 0.13169 0.13687 0.13803 0.14520 0.14914 0.15514 0.16242 0.16735 0.17055 0.17431 0.18038 0.18119 0.18558 0.18674 0.19204 0.19999 0.20071 0.20692 0.20782 0.21087 0.21725 0.22554 0.22917 0.23297 0.24104 0.24479 0.25222 0.25363 0.25835 0.26338 0.26820 0.27327 0.28097 0.28471 0.29624 0.30043 0.30961 0.31342 0.31813 0.32421 0.32574 0.33192 0.33898 0.34242 0.34421 0.34555 0.35063 0.35763 0.36484 0.37389 0.38228 0.38899 0.39439 0.39794 0.40652 0.41259 0.42495 0.43174 0.43585 0.44442 0.45072 0.46797 0.47473 0.48836 0.48928 0.51591 0.51993 0.53223 0.54195 0.55153 0.56233 0.57529 0.57725 0.58699 0.59731 0.61054 0.62264 0.63139 0.64123 0.64869 0.65115 0.65719 0.66406 0.66887 0.67527 0.68318 0.68687 0.69354 0.69547 0.70192 0.71290 0.72233 0.72628 0.73343 0.74816 0.75418 0.76355 0.76889 0.77711 0.79369 0.80437 0.81124 0.83077 0.83683 0.84605 0.84646 0.86044 0.86840 0.87229 0.87325 0.89856 0.90337 0.91574 0.93057 0.93797 0.94584 0.95789 0.96297 0.97816 0.99065 1.00399 1.01503 1.03891 1.04684 1.06110 1.07689 1.09292 1.10028 1.11386 1.14127 1.15990 1.19228 1.20033 1.23527 1.24827 1.25250 1.26416 1.26991 1.28146 1.29211 1.32250 1.32938 1.39686 1.41661 1.43405 1.46739 1.47161 1.47553 1.52473 1.53236 1.54372 1.54534 1.55102 1.55552 1.56458 1.57291 1.57992 1.58462 1.59853 1.59998 1.61355 1.61780 1.63066 1.64199 1.64227 1.65033 1.65267 1.66236 1.67625 1.68539 1.69485 1.70457 1.70901 1.72030 1.72517 1.73650 1.74296 1.76535 1.77365 1.78262 1.79046 1.80012 1.82536 1.83732 1.84604 1.86305 1.87348 1.87492 1.89927 1.90309 1.92726 1.96442 1.97701 1.98986 1.99407 2.00620 2.03089 2.04116 2.05527 2.07768 2.08270 2.10294 2.10442 2.12175 2.14615 2.17642 2.17896 2.18969 2.23656 2.27203 2.28219 2.30831 2.32702 2.34533 2.34879 2.46194 2.46601 2.47500 2.48028 2.49250 2.49788 2.50127 2.51602 2.53181 2.55085 2.55742 2.57256 2.58138 2.58520 2.58866 2.59937 2.60028 2.60540 2.63648 2.63972 2.64455 2.65821 2.66367 2.67649 2.69835 2.71823 2.76352 2.77503 2.79772 2.81156 2.83790 2.85149 2.85895 2.87250 2.87912 2.89435 2.92208 2.94184 2.97787 2.99924 3.08341 3.09464 3.10736 3.13839 3.24548 3.26446 3.27560 3.30080 3.32639 3.43175 3.70246 3.75940 3.80478 3.80902 3.81719 3.81806 3.82137 3.82441 3.82511 3.84300 3.97033 4.00215 4.16779 4.22681 4.22970 5.06827 5.07533 5.09646 5.12600 5.42698 5.51168 7.15286 7.93273 7.96793 7.97564 13.92054 13.99090 14.00385 17.34799 17.35700 17.37151 17.40256 17.44336 17.45230 17.47441 17.50644 17.52666 23.78963 23.84748 23.84939 23.86519 23.96253 23.97291 23.98521 49.89145 49.90294 163.28007 189.12572 189.14630 189.16896 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.332748 0.407830 -0.131433 -0.371938 -0.081129 -0.007465 -0.215118 -0.229756 -0.771656 -0.366305 -0.541377 -0.578605 -0.669750 0.196697 0.190309 0.205292 0.197979 0.271269 0.257000 0.204796 0.203976 0.167647 0.186488 0.163383 0.166921 0.167257 0.167124 0.158969 0.165977 0.152872 -0.00000 -1.45138843e+00 -9.11133013e-01 -4.68320773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6891 -2.3159 -1.1904 4.5155 -106.2101 -98.3820 -119.2891 -8.9634 -13.6849 3.5822 1.7503 9.5784 -11.3287 -8.9634 -13.6849 3.5822 -35.6149 12.8165 -17.8140 0.0057 -27.8103 -10.2181 -1.0251 -5.1518 -10.3018 7.6794 -3396.8952 -1723.3148 -773.3549 -110.0275 -161.5636 -48.5847 15.5293 -58.9861 5.9215 -861.9779 -737.9168 -432.8391 8.5211 -30.7116 -20.3944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1963.7046872 1.678E-9 4.595E-6 -0.8408163,12.4737035,-11.6328873,-1.6087823,5.5363014,-6.1353669 C01 [X(C7H17O2P1S3)] 1.6058747 0.0031894 -0.7597186 -0.000000427 0.000006418 -0.000001199 0.000004803 -0.000001617 0.000004246 0.000004825 -0.000000812 -0.000009493 -0.000010915 0.000007431 -0.000002800 -0.000001536 -0.000004694 0.000005025 0.000006115 0.000004907 -0.000001507 0.000003947 0.000010490 -0.000011197 -0.000005435 -0.000013850 -0.000000799 0.000001344 -0.000011376 0.000003876 -0.000009648 0.000003425 -0.000007839 0.000000288 -0.000001385 0.000000153 0.000000047 0.000003385 -0.000000189 0.000004352 0.000000318 0.000010865 -0.000000425 -0.000002725 -0.000003441 0.000001584 -0.000000359 -0.000005689 -0.000003112 0.000003141 -0.000000488 -0.000001209 0.000002334 0.000000828 0.000000679 0.000002613 -0.000000295 0.000001951 0.000001413 0.000003612 -0.000002911 -0.000000506 0.000006536 0.000000951 -0.000004094 0.000009746 0.000001255 0.000000997 -0.000007617 0.000000516 -0.000000627 -0.000002075 0.000003447 -0.000001696 -0.000004037 -0.000000658 0.000000961 -0.000002118 0.000000904 -0.000000482 -0.000000856 0.000000032 -0.000000949 0.000001813 -0.000000938 -0.000002954 0.000005590 0.000001202 -0.000000215 0.000004488 -0.000001025 0.000000503 0.000004860 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8774,.5082,.9585;2.0059,-1.2231,-1.4087;-2.296,.7481,1.989;-1.1728,.4674,.4151;-1.3466,1.4795,-.8233;-1.4184,-.8756,-.4372;-1.6852,2.8986,-.6887;-1.2643,-2.2041,.1551;1.707,.4257,-.7032;3.1587,-1.9397,-.1682;-.4899,3.74,-.2938;-1.699,-3.2098,-.8839;4.5109,-1.2455,-.0651;-2.5055,2.9956,.0257;-2.0514,3.164,-1.6803;-1.8838,-2.2592,1.0539;-.2153,-2.337,.429;1.1037,.9753,-1.425;2.6443,.9648,-.5662;2.6448,-1.9547,.7965;3.2758,-2.9778,-.4892;-.7754,4.7955,-.3373;-.1574,3.5201,.7225;.3446,3.5812,-.9816;-2.7452,-3.0565,-1.1601;-1.0799,-3.1339,-1.7809;-1.5932,-4.2183,-.4733;5.1396,-1.7739,.6595;5.0291,-1.2397,-1.0275;4.4128,-.2127,.2794; Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Phorate/ CONF424 octanol EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8774,.5082,.9585;2.0059,-1.2231,-1.4087;-2.296,.7481,1.989;-1.1728,.4674,.4151;-1.3466,1.4795,-.8233;-1.4184,-.8756,-.4372;-1.6852,2.8986,-.6887;-1.2643,-2.2041,.1551;1.707,.4257,-.7032;3.1587,-1.9397,-.1682;-.4899,3.74,-.2938;-1.699,-3.2098,-.8839;4.5109,-1.2455,-.0651;-2.5055,2.9956,.0257;-2.0514,3.164,-1.6803;-1.8838,-2.2592,1.0539;-.2153,-2.337,.429;1.1037,.9753,-1.425;2.6443,.9648,-.5662;2.6448,-1.9547,.7965;3.2758,-2.9778,-.4892;-.7754,4.7955,-.3373;-.1574,3.5201,.7225;.3446,3.5812,-.9816;-2.7452,-3.0565,-1.1601;-1.0799,-3.1339,-1.7809;-1.5932,-4.2183,-.4733;5.1396,-1.7739,.6595;5.0291,-1.2397,-1.0275;4.4128,-.2127,.2794; Optimization Phorate/ CONF424 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 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 13.6000000 12.9400000 5.6000000 5.6000000 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/valentin/Almacen/Insecticides/Phorate/gaussian/octanol/CONF424/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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.1214 1.8591 1.8182 1.8388 1.9539 1.6087 1.6094 1.4651 1.4627 1.5142 1.0921 1.0898 1.51 1.093 1.0922 1.0896 1.0899 1.5235 1.0932 1.0929 1.0943 1.0917 1.093 1.0928 1.0926 1.094 1.0952 1.0931 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 101.6188 101.2285 110.2692 106.8284 107.4112 117.8765 117.3043 95.789 124.3107 121.8238 112.314 108.6422 103.2945 111.9007 111.547 108.7366 107.2139 108.6099 108.2613 111.6541 111.5884 109.3904 117.416 108.8275 104.4452 106.9433 110.8486 108.0558 115.1229 107.8187 103.8379 111.3299 110.9548 107.2473 108.6417 111.7964 110.9683 108.1044 108.3195 108.9073 110.8576 110.8254 109.1456 108.9765 108.4674 108.505 109.5395 111.3179 111.8502 108.2339 107.3917 108.363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 -173.6012 -44.3715 57.4748 -86.6585 34.9233 150.1365 -62.9766 174.4709 56.9075 -64.9356 60.0037 173.5769 -91.3067 33.4038 158.5188 64.744 -60.0397 174.4234 78.6431 -45.688 -161.0322 174.6363 53.8429 -64.8431 172.7279 -68.0556 53.7466 -64.7652 54.4512 176.2535 57.3047 176.5211 -61.6767 -60.7554 60.3916 179.8315 58.0908 179.2378 -61.3224 -179.1398 -57.9928 61.447 -177.1635 -57.5004 63.8878 59.7476 179.4107 -59.2011 -59.618 60.045 -178.5667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00252 0.00263 0.00275 0.00344 0.00464 0.00695 0.00779 0.00863 0.01302 0.02523 0.04257 0.04275 0.04318 0.04443 0.04458 0.04476 0.04510 0.04530 0.04574 0.04959 0.05957 0.06194 0.06525 0.07515 0.07893 0.09116 0.09350 0.09497 0.10034 0.10865 0.11234 0.11314 0.11871 0.12186 0.12216 0.12247 0.12417 0.12544 0.13126 0.13283 0.14028 0.14272 0.14559 0.16005 0.16369 0.16523 0.16530 0.16688 0.17202 0.17669 0.19055 0.21935 0.22530 0.23216 0.23762 0.24678 0.25986 0.26617 0.28479 0.29849 0.30416 0.30980 0.31655 0.32997 0.33113 0.33253 0.33302 0.33427 0.33510 0.33561 0.33575 0.33651 0.33775 0.33952 0.34215 0.34218 0.34297 0.34531 0.34737 0.34925 0.36516 0.39729 0.41159 Angle between quadratic step and forces= 71.29 degrees. 1 2 0.00049226 0.00000014 0.00000008 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 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 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 4.00885 3.51320 3.43586 3.47473 3.69235 3.04008 3.04141 2.76871 2.76411 2.86137 2.06376 2.05936 2.85348 2.06551 2.06404 2.05898 2.05969 2.87905 2.06575 2.06524 2.06800 2.06306 2.06542 2.06518 2.06462 2.06735 2.06960 2.06567 2.06563 1.77358 1.76677 1.92456 1.86451 1.87468 2.05733 2.04735 1.67183 2.16963 2.12623 1.96025 1.89616 1.80283 1.95304 1.94686 1.89781 1.87124 1.89560 1.88952 1.94873 1.94758 1.90922 2.04930 1.89940 1.82291 1.86651 1.93467 1.88593 2.00927 1.88179 1.81231 1.94307 1.93653 1.87182 1.89615 1.95121 1.93676 1.88678 1.89053 1.90079 1.93483 1.93427 1.90495 1.90200 1.89311 1.89377 1.91182 1.94286 1.95215 1.88904 1.87434 1.89129 -3.02991 -0.77443 1.00312 -1.51248 0.60953 2.62038 -1.09915 3.04509 0.99322 -1.13334 1.04726 3.02949 -1.59360 0.58301 2.76668 1.13000 -1.04789 3.04426 1.37258 -0.79741 -2.81054 3.04798 0.93974 -1.13173 3.01467 -1.18779 0.93806 -1.13037 0.95035 3.07620 1.00015 3.08087 -1.07646 -1.06038 1.05403 3.13865 1.01388 3.12829 -1.07028 -3.12658 -1.01217 1.07245 -3.09209 -1.00357 1.11505 1.04279 3.13131 -1.03325 -1.04053 1.04798 -3.11658 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00007 0.00006 -0.00000 0.00002 0.00002 -0.00002 0.00005 0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00009 -0.00007 -0.00007 0.00005 0.00009 0.00005 -0.00007 -0.00010 -0.00008 0.00004 0.00002 0.00001 0.00054 0.00051 0.00054 0.00029 0.00037 0.00035 0.00018 0.00020 0.00020 -0.00029 -0.00030 -0.00028 -0.00018 -0.00013 -0.00015 -0.00023 -0.00018 -0.00020 -0.00018 -0.00013 -0.00015 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00003 -0.00003 -0.00004 0.00030 0.00029 0.00027 0.00029 0.00028 0.00027 0.00037 0.00036 0.00034 0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00007 0.00006 -0.00000 0.00002 0.00002 -0.00002 0.00005 0.00005 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00005 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00001 -0.00009 -0.00007 -0.00007 0.00005 0.00009 0.00005 -0.00007 -0.00010 -0.00008 0.00004 0.00002 0.00001 0.00054 0.00051 0.00054 0.00029 0.00037 0.00035 0.00018 0.00020 0.00020 -0.00029 -0.00030 -0.00028 -0.00018 -0.00013 -0.00015 -0.00023 -0.00018 -0.00020 -0.00018 -0.00013 -0.00015 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00003 -0.00003 -0.00004 0.00030 0.00029 0.00027 0.00029 0.00028 0.00027 0.00037 0.00036 0.00034 4.00887 3.51318 3.43585 3.47469 3.69232 3.04005 3.04140 2.76873 2.76415 2.86137 2.06377 2.05936 2.85347 2.06551 2.06404 2.05899 2.05970 2.87908 2.06577 2.06524 2.06800 2.06306 2.06543 2.06518 2.06462 2.06736 2.06960 2.06568 2.06563 1.77362 1.76675 1.92450 1.86457 1.87467 2.05735 2.04737 1.67181 2.16968 2.12627 1.96022 1.89613 1.80283 1.95306 1.94689 1.89782 1.87123 1.89559 1.88948 1.94874 1.94761 1.90923 2.04933 1.89938 1.82289 1.86653 1.93467 1.88591 2.00930 1.88180 1.81236 1.94305 1.93651 1.87178 1.89616 1.95121 1.93674 1.88682 1.89052 1.90079 1.93483 1.93428 1.90494 1.90199 1.89312 1.89377 1.91182 1.94287 1.95215 1.88903 1.87437 1.89128 -3.03000 -0.77449 1.00306 -1.51243 0.60962 2.62042 -1.09922 3.04500 0.99315 -1.13330 1.04728 3.02950 -1.59307 0.58352 2.76721 1.13029 -1.04752 3.04461 1.37276 -0.79721 -2.81034 3.04769 0.93944 -1.13201 3.01450 -1.18792 0.93791 -1.13059 0.95017 3.07600 0.99998 3.08074 -1.07661 -1.06045 1.05397 3.13858 1.01380 3.12822 -1.07035 -3.12661 -1.01220 1.07242 -3.09179 -1.00328 1.11533 1.04309 3.13159 -1.03299 -1.04017 1.04834 -3.11624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001712 0.000492 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.434740e-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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 9 9 10 4 5 6 7 8 11 14 15 12 16 17 18 19 13 20 21 22 23 24 25 26 27 28 29 30 2.1214 1.8591 1.8182 1.8388 1.9539 1.6087 1.6094 1.4651 1.4627 1.5142 1.0921 1.0898 1.51 1.093 1.0922 1.0896 1.0899 1.5235 1.0932 1.0929 1.0943 1.0917 1.093 1.0928 1.0926 1.094 1.0952 1.0931 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 1 1 1 3 3 5 4 4 5 5 5 11 11 14 6 6 6 12 12 16 1 1 1 2 2 18 2 2 2 13 13 20 7 7 7 22 22 23 8 8 8 25 25 26 10 10 10 28 28 29 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 3 5 6 5 6 6 7 8 11 14 15 14 15 15 12 16 17 16 17 17 2 18 19 18 19 19 13 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 101.6188 101.2285 110.2692 106.8284 107.4112 117.8765 117.3043 95.789 124.3107 121.8238 112.314 108.6422 103.2945 111.9007 111.547 108.7366 107.2139 108.6099 108.2613 111.6541 111.5884 109.3904 117.416 108.8275 104.4452 106.9433 110.8486 108.0558 115.1229 107.8187 103.8379 111.3299 110.9548 107.2473 108.6417 111.7964 110.9683 108.1044 108.3195 108.9073 110.8576 110.8254 109.1456 108.9765 108.4674 108.505 109.5395 111.3179 111.8502 108.2339 107.3917 108.363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 4 4 4 10 10 10 9 9 9 1 3 6 1 3 5 4 4 4 4 4 4 5 5 5 14 14 14 15 15 15 6 6 6 16 16 16 17 17 17 2 2 2 20 20 20 21 21 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 4 4 4 9 9 9 9 9 9 10 10 10 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 5 6 2 18 19 1 18 19 13 20 21 7 7 7 8 8 8 11 14 15 12 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 -173.6012 -44.3715 57.4748 -86.6585 34.9233 150.1365 -62.9766 174.4709 56.9075 -64.9356 60.0037 173.5769 -91.3067 33.4038 158.5188 64.744 -60.0397 174.4234 78.6431 -45.688 -161.0322 174.6363 53.8429 -64.8431 172.7279 -68.0556 53.7466 -64.7652 54.4512 176.2535 57.3047 176.5211 -61.6767 -60.7554 60.3916 179.8315 58.0908 179.2378 -61.3224 -179.1398 -57.9928 61.447 -177.1635 -57.5004 63.8878 59.7476 179.4107 -59.2011 -59.618 60.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 433 A 420 A 420 660 433 69 69 1410.0208795458 30 30 30 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 -0.0335356328 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.142428 0.000000 3.345146 5.825530 0.000000 2.121394 4.035859 1.953909 0.000000 3.010714 4.345861 3.056999 1.608741 0.000000 3.022234 3.576419 3.048462 1.609443 2.387607 0.000000 3.872305 5.579601 3.488298 2.718803 1.465137 3.791972 0.000000 3.548042 3.755259 3.625293 2.685616 3.812184 1.462706 5.189090 0.000000 1.859104 1.818181 4.834839 3.089525 3.232521 3.395904 4.197929 4.059627 0.000000 3.530742 1.838750 6.452265 4.989588 5.693653 4.706881 6.866142 4.442639 2.826441 0.000000 3.725902 5.666098 4.174322 3.417429 2.474667 4.710230 1.514173 6.011068 3.997283 6.751799 0.000000 4.884267 4.236610 4.926959 3.935222 4.702951 2.393089 6.111571 1.509997 4.985004 5.071734 7.078840 0.000000 4.162429 2.842686 7.384322 5.955604 6.504712 5.952542 7.480329 5.858359 3.326011 1.523528 7.065107 6.564476 0.000000 4.301319 6.340988 2.991611 2.884359 2.088599 4.047460 1.092094 5.347301 4.988038 7.515170 2.172323 6.323348 8.199120 0.000000 4.753332 5.981831 4.399978 3.526161 2.017061 4.273594 1.089764 5.727458 4.751642 7.448394 2.166181 6.432991 8.069480 1.773369 0.000000 3.910517 4.718904 3.176203 2.889317 4.217897 2.086772 5.447914 1.093022 4.815596 5.198330 6.304772 2.166295 6.570590 5.390435 6.075753 0.000000 3.093523 3.090622 4.034954 2.963402 4.173023 2.081763 5.551777 1.092242 3.551032 3.449431 6.126031 2.164889 4.875772 5.817602 6.170999 1.783371 0.000000 2.439434 2.376463 4.823402 2.970891 2.572960 3.280634 3.466870 4.267613 1.089566 3.781539 3.385623 5.065885 4.288487 4.383175 3.848337 5.052982 4.018589 0.000000 2.378065 2.429885 5.566213 3.972456 4.032151 4.461993 4.743372 5.083194 1.089943 2.976418 4.195118 6.032626 2.936135 5.567312 5.303496 5.789900 4.479960 1.763884 0.000000 3.035802 2.409594 5.756664 4.537207 5.508993 4.381391 6.671606 3.969188 2.965636 1.093150 6.591288 4.823647 2.174324 7.185097 7.374938 4.546151 2.908880 3.986923 3.221886 0.000000 4.472171 2.353006 7.146221 5.698816 6.430030 5.143670 7.693079 4.650344 3.753747 1.092876 7.703692 4.995773 2.169435 8.328826 8.216945 5.433121 3.666249 4.606606 3.993578 1.760054 0.000000 4.774116 6.716246 4.909792 4.411000 3.399764 5.708335 2.132985 7.033908 5.038988 7.801856 1.094339 8.076975 8.032027 2.522894 2.468556 7.275575 7.195463 4.394085 5.140154 7.651764 8.766952 0.000000 3.193418 5.632059 3.723134 3.231800 2.822678 4.717745 2.170754 5.857722 3.883764 6.449734 1.091724 7.088628 6.717467 2.504865 3.080167 6.040769 5.864763 3.560625 4.004961 6.150732 7.448303 1.769733 0.000000 3.673049 5.101369 4.880958 3.734807 2.702236 4.823611 2.161427 6.111425 3.448292 6.249879 1.092975 7.092487 6.441705 3.079053 2.530386 6.574156 6.109726 2.750152 3.508106 6.252932 7.201000 1.773152 1.777571 0.000000 5.506226 5.098623 4.959146 4.167851 4.758629 2.653112 6.067007 2.156269 5.670610 6.089878 7.213074 1.092846 7.558435 6.171760 6.280555 2.505868 3.072951 5.580236 6.750531 5.839010 6.058704 8.137004 7.313804 7.323699 0.000000 4.959892 3.648567 5.546250 4.219016 4.719302 2.649531 6.160399 2.155643 4.647468 4.689622 7.057611 1.092550 6.145552 6.547257 6.373136 3.073674 2.503246 4.666944 5.669620 4.680483 4.545834 8.065520 7.168933 6.910881 1.778904 0.000000 5.522179 4.774946 5.587692 4.787686 5.713907 3.347509 7.120803 2.135528 5.701859 5.278831 8.036446 1.093995 6.801866 7.288465 7.494309 2.500999 2.500426 5.929000 6.695531 4.969646 5.024566 9.051916 7.960826 8.052687 1.774419 1.774599 0.000000 4.843980 3.794816 7.963480 6.702969 7.406380 6.709535 8.380287 6.438109 4.298641 2.153295 7.937480 7.156148 1.095185 9.033165 9.031499 7.051228 5.389403 5.309668 3.902505 2.505101 2.498561 8.896005 7.489259 7.373127 8.193035 6.818178 7.251879 0.000000 4.923067 3.047184 8.167540 6.592355 6.934408 6.484765 7.894529 6.475770 3.730372 2.174141 7.469645 7.012113 1.093105 8.707357 8.363768 7.291138 5.552476 4.524804 3.280278 3.085965 2.526849 8.401982 7.253862 6.722239 7.984869 6.440188 7.282517 1.772986 0.000000 3.671551 3.108652 6.989608 5.628515 6.103339 5.912410 6.914084 6.017496 2.948703 2.180733 6.323733 6.905806 1.093085 7.630295 7.551753 6.666012 5.094588 3.907347 2.286795 2.535295 3.086937 7.237477 5.917555 5.703950 7.835560 6.553493 7.258384 1.763496 1.772728 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2242,-.8431,1.0573;-2.5247,-.103,-.9514;2.6918,.7342,1.503;1.3315,.2947,.1711;1.7985,-.5017,-1.1464;.6446,1.5198,-.6147;2.8735,-1.4968,-1.1724;-.097,2.5673,.087;-1.2523,-1.2906,-.4256;-3.6312,-.0901,.5171;2.4263,-2.8404,-.6362;-.4797,3.6074,-.9386;-4.3404,-1.4076,.8042;3.7284,-1.1017,-.6194;3.1361,-1.5546,-2.2284;.5445,2.9863,.8665;-.9776,2.1136,.5471;-.5914,-1.4459,-1.2778;-1.7004,-2.2498,-.1664;-3.0422,.2399,1.3769;-4.3514,.7012,.2948;3.2271,-3.5675,-.8024;2.2205,-2.8012,.4352;1.531,-3.1907,-1.1562;.4093,4.0425,-1.402;-1.1092,3.1713,-1.7179;-1.0406,4.4073,-.4463;-5.0101,-1.2838,1.6619;-4.9376,-1.7322,-.052;-3.6343,-2.2039,1.0532; 0.6098345 0.3374866 0.2709952 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= 420 RedAO= T EigKep= 1.71D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 430 430 430 430 430 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.70468719222 -1963.70468719 1 1.959537285606e+03 -7.470212299511e+03 2.136986469260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887053380 LenY= 1886865450 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9256 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 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= 820000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.60D-14 1.08D-09 XBig12= 1.88D+02 3.58D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.60D-14 1.08D-09 XBig12= 2.83D+01 4.97D-01. 90 vectors produced by pass 2 Test12= 2.60D-14 1.08D-09 XBig12= 3.71D-01 7.91D-02. 90 vectors produced by pass 3 Test12= 2.60D-14 1.08D-09 XBig12= 1.88D-03 4.73D-03. 90 vectors produced by pass 4 Test12= 2.60D-14 1.08D-09 XBig12= 7.70D-06 2.60D-04. 73 vectors produced by pass 5 Test12= 2.60D-14 1.08D-09 XBig12= 1.26D-08 6.82D-06. 21 vectors produced by pass 6 Test12= 2.60D-14 1.08D-09 XBig12= 1.48D-11 4.00D-07. 3 vectors produced by pass 7 Test12= 2.60D-14 1.08D-09 XBig12= 1.69D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 547 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.001 7.599 223.907 15.148 5.166 215.782 292.159 12.126 238.993 22.954 5.188 258.830 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24541.400S Thu Apr 6 16:56:16 2023 -88.86384 -88.84562 -88.81554 -77.19539 -19.16364 -19.16197 -10.23333 -10.23264 -10.23010 -10.19711 -10.16183 -10.16111 -10.16033 -7.95049 -7.93179 -7.90339 -6.67757 -5.91414 -5.91045 -5.90457 -5.89577 -5.89201 -5.88549 -5.86777 -5.86015 -5.85987 -4.83956 -4.83937 -4.83776 -1.08507 -1.04178 -0.82803 -0.79608 -0.77156 -0.75871 -0.73855 -0.70419 -0.65902 -0.64456 -0.62434 -0.58188 -0.56031 -0.52141 -0.49862 -0.48833 -0.47672 -0.46137 -0.45606 -0.44316 -0.42560 -0.42097 -0.40766 -0.40140 -0.39237 -0.39022 -0.38631 -0.37662 -0.37015 -0.36183 -0.35215 -0.34929 -0.33889 -0.32037 -0.31756 -0.30297 -0.27322 -0.25582 -0.24973 -0.23212 -0.01981 -0.01151 0.00623 0.00680 0.01235 0.01912 0.02081 0.02815 0.03261 0.03477 0.03653 0.04132 0.04927 0.04984 0.05666 0.05923 0.06830 0.07082 0.07165 0.07252 0.07486 0.08072 0.08712 0.08971 0.09129 0.09538 0.09874 0.10162 0.10617 0.11111 0.11200 0.11527 0.11739 0.12391 0.12504 0.12861 0.13169 0.13687 0.13803 0.14520 0.14914 0.15514 0.16242 0.16735 0.17055 0.17431 0.18038 0.18119 0.18558 0.18674 0.19204 0.19999 0.20071 0.20692 0.20782 0.21087 0.21725 0.22554 0.22917 0.23297 0.24104 0.24479 0.25222 0.25363 0.25835 0.26338 0.26820 0.27327 0.28097 0.28471 0.29624 0.30043 0.30961 0.31342 0.31813 0.32421 0.32574 0.33192 0.33898 0.34242 0.34421 0.34555 0.35063 0.35763 0.36484 0.37389 0.38228 0.38899 0.39439 0.39794 0.40652 0.41259 0.42495 0.43174 0.43585 0.44442 0.45072 0.46797 0.47473 0.48836 0.48928 0.51591 0.51993 0.53223 0.54195 0.55153 0.56233 0.57529 0.57725 0.58699 0.59730 0.61054 0.62264 0.63139 0.64123 0.64869 0.65115 0.65719 0.66406 0.66887 0.67527 0.68318 0.68687 0.69354 0.69547 0.70192 0.71290 0.72233 0.72628 0.73343 0.74816 0.75418 0.76355 0.76889 0.77711 0.79369 0.80437 0.81124 0.83077 0.83683 0.84605 0.84646 0.86044 0.86840 0.87229 0.87325 0.89856 0.90337 0.91574 0.93057 0.93797 0.94584 0.95789 0.96297 0.97816 0.99065 1.00399 1.01503 1.03891 1.04684 1.06110 1.07689 1.09292 1.10028 1.11386 1.14127 1.15990 1.19228 1.20033 1.23527 1.24827 1.25250 1.26416 1.26991 1.28146 1.29211 1.32250 1.32938 1.39686 1.41661 1.43405 1.46739 1.47161 1.47553 1.52473 1.53236 1.54372 1.54534 1.55102 1.55552 1.56458 1.57291 1.57992 1.58462 1.59853 1.59998 1.61355 1.61780 1.63066 1.64199 1.64227 1.65033 1.65267 1.66236 1.67625 1.68539 1.69485 1.70457 1.70901 1.72030 1.72517 1.73650 1.74296 1.76535 1.77365 1.78262 1.79046 1.80012 1.82536 1.83732 1.84604 1.86305 1.87348 1.87492 1.89927 1.90309 1.92726 1.96442 1.97701 1.98986 1.99407 2.00620 2.03089 2.04116 2.05527 2.07768 2.08270 2.10294 2.10442 2.12175 2.14615 2.17642 2.17896 2.18969 2.23656 2.27203 2.28219 2.30831 2.32702 2.34533 2.34879 2.46194 2.46601 2.47500 2.48028 2.49250 2.49788 2.50127 2.51602 2.53181 2.55085 2.55742 2.57256 2.58138 2.58520 2.58866 2.59937 2.60028 2.60540 2.63648 2.63972 2.64455 2.65821 2.66367 2.67649 2.69835 2.71823 2.76352 2.77503 2.79772 2.81156 2.83790 2.85149 2.85895 2.87250 2.87912 2.89435 2.92208 2.94184 2.97787 2.99924 3.08341 3.09464 3.10736 3.13839 3.24548 3.26446 3.27560 3.30080 3.32639 3.43175 3.70246 3.75940 3.80478 3.80902 3.81719 3.81806 3.82137 3.82441 3.82511 3.84300 3.97033 4.00215 4.16779 4.22681 4.22970 5.06827 5.07533 5.09646 5.12600 5.42698 5.51168 7.15286 7.93273 7.96793 7.97564 13.92054 13.99090 14.00385 17.34799 17.35700 17.37151 17.40256 17.44336 17.45230 17.47441 17.50644 17.52666 23.78963 23.84748 23.84939 23.86519 23.96253 23.97291 23.98521 49.89145 49.90294 163.28007 189.12572 189.14630 189.16896 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.332748 0.407830 -0.131433 -0.371938 -0.081129 -0.007465 -0.215118 -0.229756 -0.771656 -0.366305 -0.541377 -0.578605 -0.669750 0.196697 0.190309 0.205292 0.197979 0.271269 0.257000 0.204796 0.203976 0.167647 0.186488 0.163383 0.166921 0.167257 0.167124 0.158969 0.165977 0.152872 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S S S P O O C C C C C C C 0.332748 0.407830 -0.131433 -0.371938 -0.081129 -0.007465 0.171887 0.173515 -0.243387 0.042466 -0.023859 -0.077304 -0.191932 0.00000 -1.45138845e+00 -9.11132859e-01 -4.68320776e-01 2.77000740e+02 7.59934504e+00 2.23906918e+02 1.51483942e+01 5.16623683e+00 2.15781501e+02 -9.1816 0.0014 0.0016 0.0020 2.4356 11.9849 26.2422 30.8719 34.3201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5741 30.4851 33.6930 45.5365 66.4569 82.9797 104.3242 111.5600 112.9712 143.7048 170.8483 172.1713 217.2982 254.7854 263.0591 266.0478 280.8943 307.3658 323.6696 328.2734 363.6989 372.4840 426.1588 454.7775 479.8246 609.1400 621.1836 636.2755 703.8830 739.3310 768.7522 786.3108 819.0147 827.5055 843.0890 921.5632 959.6196 983.8206 1009.8014 1045.4294 1060.7648 1079.0884 1107.8857 1121.9005 1167.5131 1176.4425 1186.7464 1253.8845 1280.1485 1310.6328 1311.3925 1316.9591 1395.1611 1396.5183 1414.2662 1418.0324 1422.2560 1429.0042 1464.7173 1467.9727 1474.8309 1481.9837 1484.2632 1485.6699 1492.2485 1501.9925 1505.3351 3023.7646 3032.5857 3032.6942 3046.2615 3047.9761 3066.1830 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1963.7046872 7.966E-10 4.595E-6 0.2422022 0.2606835 -1963.4440036 -1963.4430595 -1963.5117844 -0.8408163,12.4737038,-11.6328875,-1.6087826,5.5363019,-6.135367 C01 [X(C7H17O2P1S3)] 1.6058746 0.0031893 -0.7597186 -1.0186776 0.1800301 0.2027711 0.1272245 -0.41357 -0.0455021 0.3897276 -0.2379713 -0.4367736 -0.3641012 0.0635597 0.1160832 0.2285362 -0.2839472 -0.0974926 0.1712523 -0.0091445 -0.225615 -1.1460699 0.1662882 0.579105 0.1014377 -0.6089074 -0.0816101 0.5153007 -0.1050872 -1.0648887 3.2146801 -0.2539334 -0.7564001 -0.1122196 2.5929302 0.0860231 -0.3275311 -0.0192994 2.7000582 -0.9838737 0.3356902 0.0313904 0.2849817 -2.1007874 0.4881637 -0.1632164 0.7106575 -1.2919681 -0.9709562 -0.0662181 0.0287741 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AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8774,.5082,.9585;2.0059,-1.2231,-1.4087;-2.296,.7481,1.989;-1.1728,.4674,.4151;-1.3466,1.4795,-.8233;-1.4184,-.8756,-.4372;-1.6852,2.8986,-.6887;-1.2643,-2.2041,.1551;1.707,.4257,-.7032;3.1587,-1.9397,-.1682;-.4899,3.74,-.2938;-1.699,-3.2098,-.8839;4.5109,-1.2455,-.0651;-2.5055,2.9956,.0257;-2.0514,3.164,-1.6803;-1.8838,-2.2592,1.0539;-.2153,-2.337,.429;1.1037,.9753,-1.425;2.6443,.9648,-.5662;2.6448,-1.9547,.7965;3.2758,-2.9778,-.4892;-.7754,4.7955,-.3373;-.1574,3.5201,.7225;.3446,3.5812,-.9816;-2.7452,-3.0565,-1.1601;-1.0799,-3.1339,-1.7809;-1.5932,-4.2183,-.4733;5.1396,-1.7739,.6595;5.0291,-1.2397,-1.0275;4.4128,-.2127,.2794; Gaussian 16 6-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8774,.5082,.9585;2.0059,-1.2231,-1.4087;-2.296,.7481,1.989;-1.1728,.4674,.4151;-1.3466,1.4795,-.8233;-1.4184,-.8756,-.4372;-1.6852,2.8986,-.6887;-1.2643,-2.2041,.1551;1.707,.4257,-.7032;3.1587,-1.9397,-.1682;-.4899,3.74,-.2938;-1.699,-3.2098,-.8839;4.5109,-1.2455,-.0651;-2.5055,2.9956,.0257;-2.0514,3.164,-1.6803;-1.8838,-2.2592,1.0539;-.2153,-2.337,.429;1.1037,.9753,-1.425;2.6443,.9648,-.5662;2.6448,-1.9547,.7965;3.2758,-2.9778,-.4892;-.7754,4.7955,-.3373;-.1574,3.5201,.7225;.3446,3.5812,-.9816;-2.7452,-3.0565,-1.1601;-1.0799,-3.1339,-1.7809;-1.5932,-4.2183,-.4733;5.1396,-1.7739,.6595;5.0291,-1.2397,-1.0275;4.4128,-.2127,.2794; oldchk=/home/valentin/Almacen/Insecticides/Phorate/gaussian/octanol/CONF424/opt #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 Phorate/ CONF424 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 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 13.6000000 12.9400000 5.6000000 5.6000000 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 433 A 420 A 420 660 433 69 69 1410.0208795458 30 30 30 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 -0.0335356328 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.142428 0.000000 3.345146 5.825530 0.000000 2.121394 4.035859 1.953909 0.000000 3.010714 4.345861 3.056999 1.608741 0.000000 3.022234 3.576419 3.048462 1.609443 2.387607 0.000000 3.872305 5.579601 3.488298 2.718803 1.465137 3.791972 0.000000 3.548042 3.755259 3.625293 2.685616 3.812184 1.462706 5.189090 0.000000 1.859104 1.818181 4.834839 3.089525 3.232521 3.395904 4.197929 4.059627 0.000000 3.530742 1.838750 6.452265 4.989588 5.693653 4.706881 6.866142 4.442639 2.826441 0.000000 3.725902 5.666098 4.174322 3.417429 2.474667 4.710230 1.514173 6.011068 3.997283 6.751799 0.000000 4.884267 4.236610 4.926959 3.935222 4.702951 2.393089 6.111571 1.509997 4.985004 5.071734 7.078840 0.000000 4.162429 2.842686 7.384322 5.955604 6.504712 5.952542 7.480329 5.858359 3.326011 1.523528 7.065107 6.564476 0.000000 4.301319 6.340988 2.991611 2.884359 2.088599 4.047460 1.092094 5.347301 4.988038 7.515170 2.172323 6.323348 8.199120 0.000000 4.753332 5.981831 4.399978 3.526161 2.017061 4.273594 1.089764 5.727458 4.751642 7.448394 2.166181 6.432991 8.069480 1.773369 0.000000 3.910517 4.718904 3.176203 2.889317 4.217897 2.086772 5.447914 1.093022 4.815596 5.198330 6.304772 2.166295 6.570590 5.390435 6.075753 0.000000 3.093523 3.090622 4.034954 2.963402 4.173023 2.081763 5.551777 1.092242 3.551032 3.449431 6.126031 2.164889 4.875772 5.817602 6.170999 1.783371 0.000000 2.439434 2.376463 4.823402 2.970891 2.572960 3.280634 3.466870 4.267613 1.089566 3.781539 3.385623 5.065885 4.288487 4.383175 3.848337 5.052982 4.018589 0.000000 2.378065 2.429885 5.566213 3.972456 4.032151 4.461993 4.743372 5.083194 1.089943 2.976418 4.195118 6.032626 2.936135 5.567312 5.303496 5.789900 4.479960 1.763884 0.000000 3.035802 2.409594 5.756664 4.537207 5.508993 4.381391 6.671606 3.969188 2.965636 1.093150 6.591288 4.823647 2.174324 7.185097 7.374938 4.546151 2.908880 3.986923 3.221886 0.000000 4.472171 2.353006 7.146221 5.698816 6.430030 5.143670 7.693079 4.650344 3.753747 1.092876 7.703692 4.995773 2.169435 8.328826 8.216945 5.433121 3.666249 4.606606 3.993578 1.760054 0.000000 4.774116 6.716246 4.909792 4.411000 3.399764 5.708335 2.132985 7.033908 5.038988 7.801856 1.094339 8.076975 8.032027 2.522894 2.468556 7.275575 7.195463 4.394085 5.140154 7.651764 8.766952 0.000000 3.193418 5.632059 3.723134 3.231800 2.822678 4.717745 2.170754 5.857722 3.883764 6.449734 1.091724 7.088628 6.717467 2.504865 3.080167 6.040769 5.864763 3.560625 4.004961 6.150732 7.448303 1.769733 0.000000 3.673049 5.101369 4.880958 3.734807 2.702236 4.823611 2.161427 6.111425 3.448292 6.249879 1.092975 7.092487 6.441705 3.079053 2.530386 6.574156 6.109726 2.750152 3.508106 6.252932 7.201000 1.773152 1.777571 0.000000 5.506226 5.098623 4.959146 4.167851 4.758629 2.653112 6.067007 2.156269 5.670610 6.089878 7.213074 1.092846 7.558435 6.171760 6.280555 2.505868 3.072951 5.580236 6.750531 5.839010 6.058704 8.137004 7.313804 7.323699 0.000000 4.959892 3.648567 5.546250 4.219016 4.719302 2.649531 6.160399 2.155643 4.647468 4.689622 7.057611 1.092550 6.145552 6.547257 6.373136 3.073674 2.503246 4.666944 5.669620 4.680483 4.545834 8.065520 7.168933 6.910881 1.778904 0.000000 5.522179 4.774946 5.587692 4.787686 5.713907 3.347509 7.120803 2.135528 5.701859 5.278831 8.036446 1.093995 6.801866 7.288465 7.494309 2.500999 2.500426 5.929000 6.695531 4.969646 5.024566 9.051916 7.960826 8.052687 1.774419 1.774599 0.000000 4.843980 3.794816 7.963480 6.702969 7.406380 6.709535 8.380287 6.438109 4.298641 2.153295 7.937480 7.156148 1.095185 9.033165 9.031499 7.051228 5.389403 5.309668 3.902505 2.505101 2.498561 8.896005 7.489259 7.373127 8.193035 6.818178 7.251879 0.000000 4.923067 3.047184 8.167540 6.592355 6.934408 6.484765 7.894529 6.475770 3.730372 2.174141 7.469645 7.012113 1.093105 8.707357 8.363768 7.291138 5.552476 4.524804 3.280278 3.085965 2.526849 8.401982 7.253862 6.722239 7.984869 6.440188 7.282517 1.772986 0.000000 3.671551 3.108652 6.989608 5.628515 6.103339 5.912410 6.914084 6.017496 2.948703 2.180733 6.323733 6.905806 1.093085 7.630295 7.551753 6.666012 5.094588 3.907347 2.286795 2.535295 3.086937 7.237477 5.917555 5.703950 7.835560 6.553493 7.258384 1.763496 1.772728 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2242,-.8431,1.0573;-2.5247,-.103,-.9514;2.6918,.7342,1.503;1.3315,.2947,.1711;1.7985,-.5017,-1.1464;.6446,1.5198,-.6147;2.8735,-1.4968,-1.1724;-.097,2.5673,.087;-1.2523,-1.2906,-.4256;-3.6312,-.0901,.5171;2.4263,-2.8404,-.6362;-.4797,3.6074,-.9386;-4.3404,-1.4076,.8042;3.7284,-1.1017,-.6194;3.1361,-1.5546,-2.2284;.5445,2.9863,.8665;-.9776,2.1136,.5471;-.5914,-1.4459,-1.2778;-1.7004,-2.2498,-.1664;-3.0422,.2399,1.3769;-4.3514,.7012,.2948;3.2271,-3.5675,-.8024;2.2205,-2.8012,.4352;1.531,-3.1907,-1.1562;.4093,4.0425,-1.402;-1.1092,3.1713,-1.7179;-1.0406,4.4073,-.4463;-5.0101,-1.2838,1.6619;-4.9376,-1.7322,-.052;-3.6343,-2.2039,1.0532; 0.6098345 0.3374866 0.2709952 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= 420 RedAO= T EigKep= 1.71D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 430 430 430 430 430 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.70468719213 -1963.70468719 1 1.959537285661e+03 -7.470212299503e+03 2.136986469197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887053380 LenY= 1886865450 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. PT330.300S Thu Apr 6 16:56:59 2023 -88.86384 -88.84562 -88.81554 -77.19539 -19.16364 -19.16197 -10.23333 -10.23264 -10.23010 -10.19711 -10.16183 -10.16111 -10.16033 -7.95049 -7.93179 -7.90339 -6.67757 -5.91414 -5.91045 -5.90457 -5.89577 -5.89201 -5.88549 -5.86777 -5.86015 -5.85987 -4.83956 -4.83937 -4.83776 -1.08507 -1.04178 -0.82803 -0.79608 -0.77156 -0.75871 -0.73855 -0.70419 -0.65902 -0.64456 -0.62434 -0.58188 -0.56031 -0.52141 -0.49862 -0.48833 -0.47672 -0.46137 -0.45606 -0.44316 -0.42560 -0.42097 -0.40766 -0.40140 -0.39237 -0.39022 -0.38631 -0.37662 -0.37015 -0.36183 -0.35215 -0.34929 -0.33889 -0.32037 -0.31756 -0.30297 -0.27322 -0.25582 -0.24973 -0.23212 -0.01981 -0.01151 0.00623 0.00680 0.01235 0.01912 0.02081 0.02815 0.03261 0.03477 0.03653 0.04132 0.04927 0.04984 0.05666 0.05923 0.06830 0.07082 0.07165 0.07252 0.07486 0.08072 0.08712 0.08971 0.09129 0.09538 0.09874 0.10162 0.10617 0.11111 0.11200 0.11527 0.11739 0.12391 0.12504 0.12861 0.13169 0.13687 0.13803 0.14520 0.14914 0.15514 0.16242 0.16735 0.17055 0.17431 0.18038 0.18119 0.18558 0.18674 0.19204 0.19999 0.20071 0.20692 0.20782 0.21087 0.21725 0.22554 0.22917 0.23297 0.24104 0.24479 0.25222 0.25363 0.25835 0.26338 0.26820 0.27327 0.28097 0.28471 0.29624 0.30043 0.30961 0.31342 0.31813 0.32421 0.32574 0.33192 0.33898 0.34242 0.34421 0.34555 0.35063 0.35763 0.36484 0.37389 0.38228 0.38899 0.39439 0.39794 0.40652 0.41259 0.42495 0.43174 0.43585 0.44442 0.45072 0.46797 0.47473 0.48836 0.48928 0.51591 0.51993 0.53223 0.54195 0.55153 0.56233 0.57529 0.57725 0.58699 0.59731 0.61054 0.62264 0.63139 0.64123 0.64869 0.65115 0.65719 0.66406 0.66887 0.67527 0.68318 0.68687 0.69354 0.69547 0.70192 0.71290 0.72233 0.72628 0.73343 0.74816 0.75418 0.76355 0.76889 0.77711 0.79369 0.80437 0.81124 0.83077 0.83683 0.84605 0.84646 0.86044 0.86840 0.87229 0.87325 0.89856 0.90337 0.91574 0.93057 0.93797 0.94584 0.95789 0.96297 0.97816 0.99065 1.00399 1.01503 1.03891 1.04684 1.06110 1.07689 1.09292 1.10028 1.11386 1.14127 1.15990 1.19228 1.20033 1.23527 1.24827 1.25250 1.26416 1.26991 1.28146 1.29211 1.32250 1.32938 1.39686 1.41661 1.43405 1.46739 1.47161 1.47553 1.52473 1.53236 1.54372 1.54534 1.55102 1.55552 1.56458 1.57291 1.57992 1.58462 1.59853 1.59998 1.61355 1.61780 1.63066 1.64199 1.64227 1.65033 1.65267 1.66236 1.67625 1.68539 1.69485 1.70457 1.70901 1.72030 1.72517 1.73650 1.74296 1.76535 1.77365 1.78262 1.79046 1.80012 1.82536 1.83732 1.84604 1.86305 1.87348 1.87492 1.89927 1.90309 1.92726 1.96442 1.97701 1.98986 1.99407 2.00620 2.03089 2.04116 2.05527 2.07768 2.08270 2.10294 2.10442 2.12175 2.14615 2.17642 2.17896 2.18969 2.23656 2.27203 2.28219 2.30831 2.32702 2.34533 2.34879 2.46194 2.46601 2.47500 2.48028 2.49250 2.49788 2.50127 2.51602 2.53181 2.55085 2.55742 2.57256 2.58138 2.58520 2.58866 2.59937 2.60028 2.60540 2.63648 2.63972 2.64455 2.65821 2.66367 2.67649 2.69835 2.71823 2.76352 2.77503 2.79772 2.81156 2.83790 2.85149 2.85895 2.87250 2.87912 2.89435 2.92208 2.94184 2.97787 2.99924 3.08341 3.09464 3.10736 3.13839 3.24548 3.26446 3.27560 3.30080 3.32639 3.43175 3.70246 3.75940 3.80478 3.80902 3.81719 3.81806 3.82137 3.82441 3.82511 3.84300 3.97033 4.00215 4.16779 4.22681 4.22970 5.06827 5.07533 5.09646 5.12600 5.42698 5.51168 7.15286 7.93273 7.96793 7.97564 13.92054 13.99090 14.00385 17.34799 17.35700 17.37151 17.40256 17.44336 17.45230 17.47441 17.50644 17.52666 23.78963 23.84748 23.84939 23.86519 23.96253 23.97291 23.98521 49.89145 49.90294 163.28007 189.12572 189.14630 189.16896 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.332748 0.407830 -0.131433 -0.371938 -0.081129 -0.007465 -0.215118 -0.229756 -0.771656 -0.366305 -0.541377 -0.578605 -0.669750 0.196697 0.190309 0.205292 0.197979 0.271269 0.257000 0.204796 0.203976 0.167647 0.186488 0.163383 0.166921 0.167257 0.167124 0.158969 0.165977 0.152872 -0.00000 -3.6891 -2.3159 -1.1904 4.5155 -106.2101 -98.3820 -119.2891 -8.9634 -13.6849 3.5822 1.7503 9.5784 -11.3287 -8.9634 -13.6849 3.5822 -35.6149 12.8165 -17.8140 0.0057 -27.8103 -10.2181 -1.0251 -5.1518 -10.3018 7.6794 -3396.8952 -1723.3148 -773.3549 -110.0275 -161.5636 -48.5847 15.5293 -58.9861 5.9215 -861.9779 -737.9168 -432.8391 8.5211 -30.7116 -20.3944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-04-06T00:00:00.000 0 Wavefunction Phorate/ CONF424 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.7046872 RMSD=6.097e-10 Dipole=1.6058747,0.0031894,-0.7597186 Quadrupole=-0.8408162,12.4737036,-11.6328874,-1.6087824,5.5363014,-6.1353671 PG=C01[X(C7H17O2P1S3)] 0 0.8773998788 0.5082169929 0.958535115 0 2.0059430594 -1.223118383 -1.4086826002 0 -2.2960217467 0.7480810353 1.9890033829 0 -1.1727888286 0.4673878834 0.4150531776 0 -1.3465984526 1.4795205396 -0.8232621386 0 -1.4184245126 -0.8755799824 -0.4372429343 0 -1.6852486171 2.898621843 -0.6887485527 0 -1.2642620555 -2.2040545448 0.155124095 0 1.7069679653 0.4257154414 -0.7031739014 0 3.1586986779 -1.9396786726 -0.1682397704 0 -0.4899043622 3.7399971837 -0.293832523 0 -1.698983894 -3.2098179635 -0.8838887434 0 4.5109445228 -1.2454724782 -0.0650566206 0 -2.5055263036 2.9955744202 0.0256847848 0 -2.0514152555 3.1639528177 -1.6802663419 0 -1.8838071512 -2.259233969 1.0539106458 0 -0.215314689 -2.3370370978 0.4290176847 0 1.1036627703 0.975335825 -1.4250425006 0 2.6442955471 0.9648159721 -0.5661908486 0 2.6448229244 -1.9547182831 0.7964794001 0 3.2757670425 -2.9777706679 -0.4892361791 0 -0.7754025803 4.795542745 -0.3373309057 0 -0.1574062629 3.5200914352 0.7225081047 0 0.3445532213 3.5811887363 -0.9816224579 0 -2.7451658406 -3.0564577841 -1.1601055747 0 -1.0798993081 -3.133895471 -1.7809036652 0 -1.5932196337 -4.2183275669 -0.4733439908 0 5.1396311772 -1.7739067258 0.6594706919 0 5.0291470984 -1.2397006398 -1.0275077483 0 4.4128372492 -0.2127363876 0.2794239138 Gaussian 16 6-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8774,.5082,.9585;2.0059,-1.2231,-1.4087;-2.296,.7481,1.989;-1.1728,.4674,.4151;-1.3466,1.4795,-.8233;-1.4184,-.8756,-.4372;-1.6852,2.8986,-.6887;-1.2643,-2.2041,.1551;1.707,.4257,-.7032;3.1587,-1.9397,-.1682;-.4899,3.74,-.2938;-1.699,-3.2098,-.8839;4.5109,-1.2455,-.0651;-2.5055,2.9956,.0257;-2.0514,3.164,-1.6803;-1.8838,-2.2592,1.0539;-.2153,-2.337,.429;1.1037,.9753,-1.425;2.6443,.9648,-.5662;2.6448,-1.9547,.7965;3.2758,-2.9778,-.4892;-.7754,4.7955,-.3373;-.1574,3.5201,.7225;.3446,3.5812,-.9816;-2.7452,-3.0565,-1.1601;-1.0799,-3.1339,-1.7809;-1.5932,-4.2183,-.4733;5.1396,-1.7739,.6595;5.0291,-1.2397,-1.0275;4.4128,-.2127,.2794; oldchk=/home/valentin/Almacen/Insecticides/Phorate/gaussian/octanol/CONF424/opt #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 Phorate/ CONF424 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 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 13.6000000 12.9400000 5.6000000 5.6000000 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 433 A 420 A 420 660 433 69 69 1410.0208795458 30 30 30 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 -0.0335356328 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.142428 0.000000 3.345146 5.825530 0.000000 2.121394 4.035859 1.953909 0.000000 3.010714 4.345861 3.056999 1.608741 0.000000 3.022234 3.576419 3.048462 1.609443 2.387607 0.000000 3.872305 5.579601 3.488298 2.718803 1.465137 3.791972 0.000000 3.548042 3.755259 3.625293 2.685616 3.812184 1.462706 5.189090 0.000000 1.859104 1.818181 4.834839 3.089525 3.232521 3.395904 4.197929 4.059627 0.000000 3.530742 1.838750 6.452265 4.989588 5.693653 4.706881 6.866142 4.442639 2.826441 0.000000 3.725902 5.666098 4.174322 3.417429 2.474667 4.710230 1.514173 6.011068 3.997283 6.751799 0.000000 4.884267 4.236610 4.926959 3.935222 4.702951 2.393089 6.111571 1.509997 4.985004 5.071734 7.078840 0.000000 4.162429 2.842686 7.384322 5.955604 6.504712 5.952542 7.480329 5.858359 3.326011 1.523528 7.065107 6.564476 0.000000 4.301319 6.340988 2.991611 2.884359 2.088599 4.047460 1.092094 5.347301 4.988038 7.515170 2.172323 6.323348 8.199120 0.000000 4.753332 5.981831 4.399978 3.526161 2.017061 4.273594 1.089764 5.727458 4.751642 7.448394 2.166181 6.432991 8.069480 1.773369 0.000000 3.910517 4.718904 3.176203 2.889317 4.217897 2.086772 5.447914 1.093022 4.815596 5.198330 6.304772 2.166295 6.570590 5.390435 6.075753 0.000000 3.093523 3.090622 4.034954 2.963402 4.173023 2.081763 5.551777 1.092242 3.551032 3.449431 6.126031 2.164889 4.875772 5.817602 6.170999 1.783371 0.000000 2.439434 2.376463 4.823402 2.970891 2.572960 3.280634 3.466870 4.267613 1.089566 3.781539 3.385623 5.065885 4.288487 4.383175 3.848337 5.052982 4.018589 0.000000 2.378065 2.429885 5.566213 3.972456 4.032151 4.461993 4.743372 5.083194 1.089943 2.976418 4.195118 6.032626 2.936135 5.567312 5.303496 5.789900 4.479960 1.763884 0.000000 3.035802 2.409594 5.756664 4.537207 5.508993 4.381391 6.671606 3.969188 2.965636 1.093150 6.591288 4.823647 2.174324 7.185097 7.374938 4.546151 2.908880 3.986923 3.221886 0.000000 4.472171 2.353006 7.146221 5.698816 6.430030 5.143670 7.693079 4.650344 3.753747 1.092876 7.703692 4.995773 2.169435 8.328826 8.216945 5.433121 3.666249 4.606606 3.993578 1.760054 0.000000 4.774116 6.716246 4.909792 4.411000 3.399764 5.708335 2.132985 7.033908 5.038988 7.801856 1.094339 8.076975 8.032027 2.522894 2.468556 7.275575 7.195463 4.394085 5.140154 7.651764 8.766952 0.000000 3.193418 5.632059 3.723134 3.231800 2.822678 4.717745 2.170754 5.857722 3.883764 6.449734 1.091724 7.088628 6.717467 2.504865 3.080167 6.040769 5.864763 3.560625 4.004961 6.150732 7.448303 1.769733 0.000000 3.673049 5.101369 4.880958 3.734807 2.702236 4.823611 2.161427 6.111425 3.448292 6.249879 1.092975 7.092487 6.441705 3.079053 2.530386 6.574156 6.109726 2.750152 3.508106 6.252932 7.201000 1.773152 1.777571 0.000000 5.506226 5.098623 4.959146 4.167851 4.758629 2.653112 6.067007 2.156269 5.670610 6.089878 7.213074 1.092846 7.558435 6.171760 6.280555 2.505868 3.072951 5.580236 6.750531 5.839010 6.058704 8.137004 7.313804 7.323699 0.000000 4.959892 3.648567 5.546250 4.219016 4.719302 2.649531 6.160399 2.155643 4.647468 4.689622 7.057611 1.092550 6.145552 6.547257 6.373136 3.073674 2.503246 4.666944 5.669620 4.680483 4.545834 8.065520 7.168933 6.910881 1.778904 0.000000 5.522179 4.774946 5.587692 4.787686 5.713907 3.347509 7.120803 2.135528 5.701859 5.278831 8.036446 1.093995 6.801866 7.288465 7.494309 2.500999 2.500426 5.929000 6.695531 4.969646 5.024566 9.051916 7.960826 8.052687 1.774419 1.774599 0.000000 4.843980 3.794816 7.963480 6.702969 7.406380 6.709535 8.380287 6.438109 4.298641 2.153295 7.937480 7.156148 1.095185 9.033165 9.031499 7.051228 5.389403 5.309668 3.902505 2.505101 2.498561 8.896005 7.489259 7.373127 8.193035 6.818178 7.251879 0.000000 4.923067 3.047184 8.167540 6.592355 6.934408 6.484765 7.894529 6.475770 3.730372 2.174141 7.469645 7.012113 1.093105 8.707357 8.363768 7.291138 5.552476 4.524804 3.280278 3.085965 2.526849 8.401982 7.253862 6.722239 7.984869 6.440188 7.282517 1.772986 0.000000 3.671551 3.108652 6.989608 5.628515 6.103339 5.912410 6.914084 6.017496 2.948703 2.180733 6.323733 6.905806 1.093085 7.630295 7.551753 6.666012 5.094588 3.907347 2.286795 2.535295 3.086937 7.237477 5.917555 5.703950 7.835560 6.553493 7.258384 1.763496 1.772728 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2242,-.8431,1.0573;-2.5247,-.103,-.9514;2.6918,.7342,1.503;1.3315,.2947,.1711;1.7985,-.5017,-1.1464;.6446,1.5198,-.6147;2.8735,-1.4968,-1.1724;-.097,2.5673,.087;-1.2523,-1.2906,-.4256;-3.6312,-.0901,.5171;2.4263,-2.8404,-.6362;-.4797,3.6074,-.9386;-4.3404,-1.4076,.8042;3.7284,-1.1017,-.6194;3.1361,-1.5546,-2.2284;.5445,2.9863,.8665;-.9776,2.1136,.5471;-.5914,-1.4459,-1.2778;-1.7004,-2.2498,-.1664;-3.0422,.2399,1.3769;-4.3514,.7012,.2948;3.2271,-3.5675,-.8024;2.2205,-2.8012,.4352;1.531,-3.1907,-1.1562;.4093,4.0425,-1.402;-1.1092,3.1713,-1.7179;-1.0406,4.4073,-.4463;-5.0101,-1.2838,1.6619;-4.9376,-1.7322,-.052;-3.6343,-2.2039,1.0532; 0.6098345 0.3374866 0.2709952 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= 420 RedAO= T EigKep= 1.71D-05 NBF= 420 NBsUse= 420 1.00D-06 EigRej= -1.00D+00 NBFU= 420 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= 430 430 430 430 430 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.70468719213 -1963.70468719 1 1.959537285661e+03 -7.470212299503e+03 2.136986469197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887053380 LenY= 1886865450 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 4.9378 251.09 0.0023 0.000 68 70 -0.12327 69 70 0.61492 69 71 -0.30411 -1963.52322738 2 Singlet-A 5.0698 244.56 0.0695 0.000 68 70 -0.16655 69 70 0.27608 69 71 0.59214 69 73 -0.11425 3 Singlet-A 5.2025 238.32 0.0051 0.000 67 70 0.11747 68 70 0.64778 69 70 0.18404 4 Singlet-A 5.4595 227.10 0.0091 0.000 67 70 0.65873 68 70 -0.10670 69 72 -0.10001 5 Singlet-A 5.5397 223.81 0.0087 0.000 66 70 0.22639 67 70 0.11753 68 71 0.62527 6 Singlet-A 5.6593 219.08 0.0060 0.000 67 70 0.11226 69 71 -0.11739 69 72 0.58019 69 73 -0.31428 7 Singlet-A 5.8279 212.74 0.0505 0.000 67 71 0.26506 67 73 0.11342 69 72 0.34165 69 73 0.46982 69 74 0.19180 8 Singlet-A 5.8640 211.43 0.0200 0.000 66 70 0.51846 67 71 0.33664 68 71 -0.20596 69 73 -0.11396 69 74 -0.16987 9 Singlet-A 5.8882 210.57 0.0173 0.000 66 70 -0.36382 67 71 0.40698 68 71 0.15193 69 73 -0.12273 69 74 -0.33163 10 Singlet-A 5.9601 208.02 0.0231 0.000 66 70 -0.10718 67 71 0.26319 68 72 0.11376 69 72 -0.11480 69 73 -0.26288 69 74 0.45165 69 76 0.17734 69 77 -0.15209 PT10047.500S Thu Apr 6 17:18:05 2023 -88.86384 -88.84562 -88.81554 -77.19539 -19.16364 -19.16197 -10.23333 -10.23264 -10.23010 -10.19711 -10.16183 -10.16111 -10.16033 -7.95049 -7.93179 -7.90339 -6.67757 -5.91414 -5.91045 -5.90457 -5.89577 -5.89201 -5.88549 -5.86777 -5.86015 -5.85987 -4.83956 -4.83937 -4.83776 -1.08507 -1.04178 -0.82803 -0.79608 -0.77156 -0.75871 -0.73855 -0.70419 -0.65902 -0.64456 -0.62434 -0.58188 -0.56031 -0.52141 -0.49862 -0.48833 -0.47672 -0.46137 -0.45606 -0.44316 -0.42560 -0.42097 -0.40766 -0.40140 -0.39237 -0.39022 -0.38631 -0.37662 -0.37015 -0.36183 -0.35215 -0.34929 -0.33889 -0.32037 -0.31756 -0.30297 -0.27322 -0.25582 -0.24973 -0.23212 -0.01981 -0.01151 0.00623 0.00680 0.01235 0.01912 0.02081 0.02815 0.03261 0.03477 0.03653 0.04132 0.04927 0.04984 0.05666 0.05923 0.06830 0.07082 0.07165 0.07252 0.07486 0.08072 0.08712 0.08971 0.09129 0.09538 0.09874 0.10162 0.10617 0.11111 0.11200 0.11527 0.11739 0.12391 0.12504 0.12861 0.13169 0.13687 0.13803 0.14520 0.14914 0.15514 0.16242 0.16735 0.17055 0.17431 0.18038 0.18119 0.18558 0.18674 0.19204 0.19999 0.20071 0.20692 0.20782 0.21087 0.21725 0.22554 0.22917 0.23297 0.24104 0.24479 0.25222 0.25363 0.25835 0.26338 0.26820 0.27327 0.28097 0.28471 0.29624 0.30043 0.30961 0.31342 0.31813 0.32421 0.32574 0.33192 0.33898 0.34242 0.34421 0.34555 0.35063 0.35763 0.36484 0.37389 0.38228 0.38899 0.39439 0.39794 0.40652 0.41259 0.42495 0.43174 0.43585 0.44442 0.45072 0.46797 0.47473 0.48836 0.48928 0.51591 0.51993 0.53223 0.54195 0.55153 0.56233 0.57529 0.57725 0.58699 0.59731 0.61054 0.62264 0.63139 0.64123 0.64869 0.65115 0.65719 0.66406 0.66887 0.67527 0.68318 0.68687 0.69354 0.69547 0.70192 0.71290 0.72233 0.72628 0.73343 0.74816 0.75418 0.76355 0.76889 0.77711 0.79369 0.80437 0.81124 0.83077 0.83683 0.84605 0.84646 0.86044 0.86840 0.87229 0.87325 0.89856 0.90337 0.91574 0.93057 0.93797 0.94584 0.95789 0.96297 0.97816 0.99065 1.00399 1.01503 1.03891 1.04684 1.06110 1.07689 1.09292 1.10028 1.11386 1.14127 1.15990 1.19228 1.20033 1.23527 1.24827 1.25250 1.26416 1.26991 1.28146 1.29211 1.32250 1.32938 1.39686 1.41661 1.43405 1.46739 1.47161 1.47553 1.52473 1.53236 1.54372 1.54534 1.55102 1.55552 1.56458 1.57291 1.57992 1.58462 1.59853 1.59998 1.61355 1.61780 1.63066 1.64199 1.64227 1.65033 1.65267 1.66236 1.67625 1.68539 1.69485 1.70457 1.70901 1.72030 1.72517 1.73650 1.74296 1.76535 1.77365 1.78262 1.79046 1.80012 1.82536 1.83732 1.84604 1.86305 1.87348 1.87492 1.89927 1.90309 1.92726 1.96442 1.97701 1.98986 1.99407 2.00620 2.03089 2.04116 2.05527 2.07768 2.08270 2.10294 2.10442 2.12175 2.14615 2.17642 2.17896 2.18969 2.23656 2.27203 2.28219 2.30831 2.32702 2.34533 2.34879 2.46194 2.46601 2.47500 2.48028 2.49250 2.49788 2.50127 2.51602 2.53181 2.55085 2.55742 2.57256 2.58138 2.58520 2.58866 2.59937 2.60028 2.60540 2.63648 2.63972 2.64455 2.65821 2.66367 2.67649 2.69835 2.71823 2.76352 2.77503 2.79772 2.81156 2.83790 2.85149 2.85895 2.87250 2.87912 2.89435 2.92208 2.94184 2.97787 2.99924 3.08341 3.09464 3.10736 3.13839 3.24548 3.26446 3.27560 3.30080 3.32639 3.43175 3.70246 3.75940 3.80478 3.80902 3.81719 3.81806 3.82137 3.82441 3.82511 3.84300 3.97033 4.00215 4.16779 4.22681 4.22970 5.06827 5.07533 5.09646 5.12600 5.42698 5.51168 7.15286 7.93273 7.96793 7.97564 13.92054 13.99090 14.00385 17.34799 17.35700 17.37151 17.40256 17.44336 17.45230 17.47441 17.50644 17.52666 23.78963 23.84748 23.84939 23.86519 23.96253 23.97291 23.98521 49.89145 49.90294 163.28007 189.12572 189.14630 189.16896 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H 0.332748 0.407830 -0.131433 -0.371938 -0.081129 -0.007465 -0.215118 -0.229756 -0.771656 -0.366305 -0.541377 -0.578605 -0.669750 0.196697 0.190309 0.205292 0.197979 0.271269 0.257000 0.204796 0.203976 0.167647 0.186488 0.163383 0.166921 0.167257 0.167124 0.158969 0.165977 0.152872 -0.00000 -3.6891 -2.3159 -1.1904 4.5155 -106.2101 -98.3820 -119.2891 -8.9634 -13.6849 3.5822 1.7503 9.5784 -11.3287 -8.9634 -13.6849 3.5822 -35.6149 12.8165 -17.8140 0.0057 -27.8103 -10.2181 -1.0251 -5.1518 -10.3018 7.6794 -3396.8952 -1723.3148 -773.3549 -110.0275 -161.5636 -48.5847 15.5293 -58.9861 5.9215 -861.9779 -737.9168 -432.8391 8.5211 -30.7116 -20.3944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-04-06T00:00:00.000 0 Electronic spectrum Phorate/ CONF424 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.7046872 RMSD=5.910e-10 PG=C01 [X(C7H17O2P1S3)] 0 0.8773998788 0.5082169929 0.958535115 0 2.0059430594 -1.223118383 -1.4086826002 0 -2.2960217467 0.7480810353 1.9890033829 0 -1.1727888286 0.4673878834 0.4150531776 0 -1.3465984526 1.4795205396 -0.8232621386 0 -1.4184245126 -0.8755799824 -0.4372429343 0 -1.6852486171 2.898621843 -0.6887485527 0 -1.2642620555 -2.2040545448 0.155124095 0 1.7069679653 0.4257154414 -0.7031739014 0 3.1586986779 -1.9396786726 -0.1682397704 0 -0.4899043622 3.7399971837 -0.293832523 0 -1.698983894 -3.2098179635 -0.8838887434 0 4.5109445228 -1.2454724782 -0.0650566206 0 -2.5055263036 2.9955744202 0.0256847848 0 -2.0514152555 3.1639528177 -1.6802663419 0 -1.8838071512 -2.259233969 1.0539106458 0 -0.215314689 -2.3370370978 0.4290176847 0 1.1036627703 0.975335825 -1.4250425006 0 2.6442955471 0.9648159721 -0.5661908486 0 2.6448229244 -1.9547182831 0.7964794001 0 3.2757670425 -2.9777706679 -0.4892361791 0 -0.7754025803 4.795542745 -0.3373309057 0 -0.1574062629 3.5200914352 0.7225081047 0 0.3445532213 3.5811887363 -0.9816224579 0 -2.7451658406 -3.0564577841 -1.1601055747 0 -1.0798993081 -3.133895471 -1.7809036652 0 -1.5932196337 -4.2183275669 -0.4733439908 0 5.1396311772 -1.7739067258 0.6594706919 0 5.0291470984 -1.2397006398 -1.0275077483 0 4.4128372492 -0.2127363876 0.2794239138 Gaussian 16 6-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C7H17O2PS3)] 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8774,.5082,.9585;2.0059,-1.2231,-1.4087;-2.296,.7481,1.989;-1.1728,.4674,.4151;-1.3466,1.4795,-.8233;-1.4184,-.8756,-.4372;-1.6852,2.8986,-.6887;-1.2643,-2.2041,.1551;1.707,.4257,-.7032;3.1587,-1.9397,-.1682;-.4899,3.74,-.2938;-1.699,-3.2098,-.8839;4.5109,-1.2455,-.0651;-2.5055,2.9956,.0257;-2.0514,3.164,-1.6803;-1.8838,-2.2592,1.0539;-.2153,-2.337,.429;1.1037,.9753,-1.425;2.6443,.9648,-.5662;2.6448,-1.9547,.7965;3.2758,-2.9778,-.4892;-.7754,4.7955,-.3373;-.1574,3.5201,.7225;.3446,3.5812,-.9816;-2.7452,-3.0565,-1.1601;-1.0799,-3.1339,-1.7809;-1.5932,-4.2183,-.4733;5.1396,-1.7739,.6595;5.0291,-1.2397,-1.0275;4.4128,-.2127,.2794; oldchk=/home/valentin/Almacen/Insecticides/Phorate/gaussian/octanol/CONF424/opt #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 Phorate/ CONF424 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 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 13.6000000 12.9400000 5.6000000 5.6000000 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 770 A 692 A 692 997 770 69 69 1410.0208795458 30 30 30 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 -0.0335356328 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.142428 0.000000 3.345146 5.825530 0.000000 2.121394 4.035859 1.953909 0.000000 3.010714 4.345861 3.056999 1.608741 0.000000 3.022234 3.576419 3.048462 1.609443 2.387607 0.000000 3.872305 5.579601 3.488298 2.718803 1.465137 3.791972 0.000000 3.548042 3.755259 3.625293 2.685616 3.812184 1.462706 5.189090 0.000000 1.859104 1.818181 4.834839 3.089525 3.232521 3.395904 4.197929 4.059627 0.000000 3.530742 1.838750 6.452265 4.989588 5.693653 4.706881 6.866142 4.442639 2.826441 0.000000 3.725902 5.666098 4.174322 3.417429 2.474667 4.710230 1.514173 6.011068 3.997283 6.751799 0.000000 4.884267 4.236610 4.926959 3.935222 4.702951 2.393089 6.111571 1.509997 4.985004 5.071734 7.078840 0.000000 4.162429 2.842686 7.384322 5.955604 6.504712 5.952542 7.480329 5.858359 3.326011 1.523528 7.065107 6.564476 0.000000 4.301319 6.340988 2.991611 2.884359 2.088599 4.047460 1.092094 5.347301 4.988038 7.515170 2.172323 6.323348 8.199120 0.000000 4.753332 5.981831 4.399978 3.526161 2.017061 4.273594 1.089764 5.727458 4.751642 7.448394 2.166181 6.432991 8.069480 1.773369 0.000000 3.910517 4.718904 3.176203 2.889317 4.217897 2.086772 5.447914 1.093022 4.815596 5.198330 6.304772 2.166295 6.570590 5.390435 6.075753 0.000000 3.093523 3.090622 4.034954 2.963402 4.173023 2.081763 5.551777 1.092242 3.551032 3.449431 6.126031 2.164889 4.875772 5.817602 6.170999 1.783371 0.000000 2.439434 2.376463 4.823402 2.970891 2.572960 3.280634 3.466870 4.267613 1.089566 3.781539 3.385623 5.065885 4.288487 4.383175 3.848337 5.052982 4.018589 0.000000 2.378065 2.429885 5.566213 3.972456 4.032151 4.461993 4.743372 5.083194 1.089943 2.976418 4.195118 6.032626 2.936135 5.567312 5.303496 5.789900 4.479960 1.763884 0.000000 3.035802 2.409594 5.756664 4.537207 5.508993 4.381391 6.671606 3.969188 2.965636 1.093150 6.591288 4.823647 2.174324 7.185097 7.374938 4.546151 2.908880 3.986923 3.221886 0.000000 4.472171 2.353006 7.146221 5.698816 6.430030 5.143670 7.693079 4.650344 3.753747 1.092876 7.703692 4.995773 2.169435 8.328826 8.216945 5.433121 3.666249 4.606606 3.993578 1.760054 0.000000 4.774116 6.716246 4.909792 4.411000 3.399764 5.708335 2.132985 7.033908 5.038988 7.801856 1.094339 8.076975 8.032027 2.522894 2.468556 7.275575 7.195463 4.394085 5.140154 7.651764 8.766952 0.000000 3.193418 5.632059 3.723134 3.231800 2.822678 4.717745 2.170754 5.857722 3.883764 6.449734 1.091724 7.088628 6.717467 2.504865 3.080167 6.040769 5.864763 3.560625 4.004961 6.150732 7.448303 1.769733 0.000000 3.673049 5.101369 4.880958 3.734807 2.702236 4.823611 2.161427 6.111425 3.448292 6.249879 1.092975 7.092487 6.441705 3.079053 2.530386 6.574156 6.109726 2.750152 3.508106 6.252932 7.201000 1.773152 1.777571 0.000000 5.506226 5.098623 4.959146 4.167851 4.758629 2.653112 6.067007 2.156269 5.670610 6.089878 7.213074 1.092846 7.558435 6.171760 6.280555 2.505868 3.072951 5.580236 6.750531 5.839010 6.058704 8.137004 7.313804 7.323699 0.000000 4.959892 3.648567 5.546250 4.219016 4.719302 2.649531 6.160399 2.155643 4.647468 4.689622 7.057611 1.092550 6.145552 6.547257 6.373136 3.073674 2.503246 4.666944 5.669620 4.680483 4.545834 8.065520 7.168933 6.910881 1.778904 0.000000 5.522179 4.774946 5.587692 4.787686 5.713907 3.347509 7.120803 2.135528 5.701859 5.278831 8.036446 1.093995 6.801866 7.288465 7.494309 2.500999 2.500426 5.929000 6.695531 4.969646 5.024566 9.051916 7.960826 8.052687 1.774419 1.774599 0.000000 4.843980 3.794816 7.963480 6.702969 7.406380 6.709535 8.380287 6.438109 4.298641 2.153295 7.937480 7.156148 1.095185 9.033165 9.031499 7.051228 5.389403 5.309668 3.902505 2.505101 2.498561 8.896005 7.489259 7.373127 8.193035 6.818178 7.251879 0.000000 4.923067 3.047184 8.167540 6.592355 6.934408 6.484765 7.894529 6.475770 3.730372 2.174141 7.469645 7.012113 1.093105 8.707357 8.363768 7.291138 5.552476 4.524804 3.280278 3.085965 2.526849 8.401982 7.253862 6.722239 7.984869 6.440188 7.282517 1.772986 0.000000 3.671551 3.108652 6.989608 5.628515 6.103339 5.912410 6.914084 6.017496 2.948703 2.180733 6.323733 6.905806 1.093085 7.630295 7.551753 6.666012 5.094588 3.907347 2.286795 2.535295 3.086937 7.237477 5.917555 5.703950 7.835560 6.553493 7.258384 1.763496 1.772728 0.000000 C7H17O2PS3 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 0 243.24246099999993 AuxInfo=1/0/N:7;8;9;10;11;12;13;5;6;4;1;2;3;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nS0S0S0P0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2242,-.8431,1.0573;-2.5247,-.103,-.9514;2.6918,.7342,1.503;1.3315,.2947,.1711;1.7985,-.5017,-1.1464;.6446,1.5198,-.6147;2.8735,-1.4968,-1.1724;-.097,2.5673,.087;-1.2523,-1.2906,-.4256;-3.6312,-.0901,.5171;2.4263,-2.8404,-.6362;-.4797,3.6074,-.9386;-4.3404,-1.4076,.8042;3.7284,-1.1017,-.6194;3.1361,-1.5546,-2.2284;.5445,2.9863,.8665;-.9776,2.1136,.5471;-.5914,-1.4459,-1.2778;-1.7004,-2.2498,-.1664;-3.0422,.2399,1.3769;-4.3514,.7012,.2948;3.2271,-3.5675,-.8024;2.2205,-2.8012,.4352;1.531,-3.1907,-1.1562;.4093,4.0425,-1.402;-1.1092,3.1713,-1.7179;-1.0406,4.4073,-.4463;-5.0101,-1.2838,1.6619;-4.9376,-1.7322,-.052;-3.6343,-2.2039,1.0532; 0.6098345 0.3374866 0.2709952 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= 692 RedAO= T EigKep= 1.03D-05 NBF= 692 NBsUse= 692 1.00D-06 EigRej= -1.00D+00 NBFU= 692 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= 759 759 759 759 759 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1963.70907325582 -1963.77714242147 -0.068069165648 -1963.77332098528 0.003821436193 -1963.77971234425 -0.006391358977 -1963.77981842818 -0.000106083922 -1963.77982368606 -0.000005257888 -1963.77982435935 -0.000000673288 -1963.77982441577 -0.000000056416 -1963.77982442178 -0.000000006008 -1963.77982442195 -0.000000000176 -1963.77982442205 -0.000000000095 -1963.77982442 11 1.959284334880e+03 -7.470618634908e+03 2.137570618152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886237512 LenY= 1885643842 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. PT9436.300S Thu Apr 6 17:37:54 2023 -88.86051 -88.84433 -88.81192 -77.18146 -19.16136 -19.15963 -10.23037 -10.22880 -10.22709 -10.19501 -10.15984 -10.15970 -10.15861 -7.94618 -7.92941 -7.89924 -6.65984 -5.90938 -5.90612 -5.90118 -5.89307 -5.88969 -5.88386 -5.86263 -5.85659 -5.85640 -4.82215 -4.82205 -4.82036 -1.07690 -1.03527 -0.82338 -0.79044 -0.76833 -0.75643 -0.73211 -0.69940 -0.65494 -0.64165 -0.62181 -0.57951 -0.55697 -0.51713 -0.49438 -0.48554 -0.47465 -0.45960 -0.45369 -0.44068 -0.42335 -0.41875 -0.40534 -0.39993 -0.39098 -0.38888 -0.38486 -0.37532 -0.36865 -0.35927 -0.35038 -0.34790 -0.33709 -0.31873 -0.31616 -0.30094 -0.27101 -0.25430 -0.24842 -0.23116 -0.01719 -0.01229 0.00517 0.00549 0.01108 0.01791 0.01965 0.02669 0.03092 0.03356 0.03524 0.03947 0.04639 0.04882 0.05559 0.05749 0.06629 0.06849 0.06944 0.07022 0.07284 0.07978 0.08444 0.08712 0.08948 0.09159 0.09644 0.09927 0.10250 0.10892 0.11052 0.11198 0.11493 0.12114 0.12125 0.12452 0.12817 0.13118 0.13446 0.14132 0.14465 0.15101 0.15818 0.16294 0.16526 0.16797 0.17003 0.17384 0.17958 0.18201 0.18533 0.19124 0.19434 0.19894 0.20022 0.20348 0.20712 0.21187 0.21820 0.22441 0.22867 0.23421 0.23660 0.23859 0.24071 0.24666 0.24857 0.25497 0.25783 0.26170 0.26719 0.27227 0.27701 0.28293 0.28571 0.28988 0.29307 0.29518 0.30074 0.30170 0.30688 0.31008 0.31534 0.32268 0.32402 0.32582 0.32933 0.33126 0.33698 0.34325 0.34785 0.35219 0.35514 0.35765 0.36241 0.36648 0.37044 0.37580 0.37990 0.38571 0.38627 0.39269 0.39637 0.39838 0.41590 0.42089 0.42544 0.43151 0.43926 0.44429 0.44804 0.45533 0.46404 0.47341 0.47560 0.48069 0.48878 0.49563 0.50241 0.50914 0.51761 0.52199 0.52959 0.53114 0.53876 0.54517 0.55336 0.55445 0.56034 0.56677 0.57173 0.57904 0.58349 0.58841 0.59118 0.59807 0.60201 0.60678 0.61268 0.61491 0.62142 0.62584 0.62835 0.63831 0.64470 0.64703 0.65022 0.65644 0.66143 0.66679 0.67118 0.67453 0.68480 0.69053 0.69855 0.70273 0.71165 0.71310 0.72254 0.72635 0.73000 0.73568 0.74816 0.76060 0.76196 0.77667 0.78396 0.79666 0.80175 0.80682 0.81568 0.82939 0.84016 0.84392 0.84865 0.85751 0.86450 0.86844 0.87531 0.87921 0.88639 0.90039 0.90596 0.92117 0.92929 0.93258 0.93994 0.94506 0.95636 0.96089 0.97639 0.98367 0.98632 0.99978 1.00512 1.00938 1.01288 1.03146 1.03653 1.03958 1.04692 1.05619 1.06103 1.07379 1.07544 1.08326 1.08510 1.08730 1.09311 1.10053 1.11129 1.11676 1.12092 1.12136 1.12855 1.13229 1.13527 1.13764 1.14130 1.15012 1.15306 1.15842 1.16346 1.16455 1.17233 1.17874 1.18576 1.19063 1.19437 1.19949 1.20763 1.21975 1.22057 1.22863 1.23572 1.24588 1.25200 1.25667 1.25849 1.26346 1.27109 1.27991 1.28447 1.28724 1.29337 1.30233 1.30712 1.31743 1.32513 1.32909 1.33777 1.34621 1.35489 1.36191 1.36931 1.37005 1.38195 1.38708 1.39582 1.40648 1.40876 1.42290 1.42838 1.43391 1.44189 1.45079 1.45132 1.46293 1.47947 1.48431 1.48763 1.49382 1.50091 1.51680 1.52808 1.53307 1.53650 1.54372 1.55975 1.56455 1.58298 1.59755 1.61175 1.62304 1.64931 1.67471 1.68419 1.69482 1.69789 1.70735 1.70896 1.71771 1.72502 1.74513 1.75849 1.76610 1.77794 1.78402 1.79370 1.80238 1.81306 1.81942 1.83017 1.85050 1.86240 1.86989 1.87547 1.89170 1.90438 1.91048 1.91867 1.92672 1.93666 1.95047 1.95756 1.96467 1.97886 1.99004 2.00505 2.01407 2.02398 2.03009 2.03586 2.04036 2.05929 2.07136 2.08232 2.08882 2.12503 2.12938 2.14697 2.15194 2.15570 2.16176 2.19983 2.20382 2.20943 2.21673 2.23659 2.24252 2.25596 2.26026 2.28056 2.28894 2.29495 2.30025 2.30371 2.32331 2.33879 2.34084 2.34623 2.36116 2.37633 2.42349 2.45427 2.46560 2.48424 2.48541 2.49822 2.51529 2.53058 2.66010 2.66546 2.67532 2.68676 2.69305 2.71523 2.71761 2.75751 2.81580 2.86003 2.86244 2.88883 2.89822 2.90476 2.91621 2.92192 2.93028 2.94049 2.94618 2.95026 2.97955 2.99170 3.00835 3.01271 3.05363 3.05495 3.08402 3.08950 3.10191 3.10860 3.11426 3.12428 3.13900 3.15068 3.16323 3.17571 3.19252 3.20005 3.21571 3.22486 3.22794 3.23954 3.25506 3.26868 3.28118 3.28877 3.29386 3.29701 3.31279 3.32920 3.33370 3.34272 3.35600 3.37521 3.38422 3.39931 3.41190 3.41848 3.42657 3.45661 3.51174 3.53133 3.55955 3.57040 3.58454 3.59170 3.61521 3.62183 3.64950 3.66654 3.67310 3.69475 3.70643 3.75167 3.79300 3.80707 3.82866 3.84045 3.84896 3.85595 3.86811 3.87420 3.89091 3.94486 3.94853 3.95227 4.07528 4.08011 4.09698 4.10769 4.14079 4.16922 4.20483 4.22072 4.25202 4.26984 4.28089 4.28657 4.29524 4.30497 4.30888 4.31236 4.32131 4.32814 4.34037 4.34590 4.36976 4.37323 4.38352 4.39100 4.40573 4.41806 4.43980 4.45869 4.46133 4.48563 4.50011 4.51334 4.52377 4.52978 4.54802 4.55469 4.56204 4.58219 4.59322 4.61043 4.62309 4.63250 4.63385 4.65339 4.66329 4.66539 4.67390 4.69322 4.70467 4.71901 4.72918 4.77311 4.80147 4.80989 4.84751 4.85485 4.87164 4.88849 4.89681 4.91603 4.99146 5.07524 5.12988 5.13725 5.15398 5.18961 5.23141 5.24414 5.25362 5.26879 5.30438 5.32827 5.35077 5.39157 5.43756 5.46619 5.49579 5.50708 5.51256 5.52056 5.54810 5.57181 5.58064 5.61296 5.63994 5.69209 5.72815 5.73776 5.75260 5.75531 5.76474 5.77145 5.79272 5.81310 5.81974 5.85000 5.86622 5.89222 5.98371 6.28232 6.34355 6.42769 7.14934 7.16332 7.17538 7.19867 7.20967 7.21175 7.21707 7.22487 7.28434 7.36022 7.39901 7.42973 7.43181 7.43789 7.47102 7.54118 7.64827 7.71097 7.74775 7.75511 7.81844 7.83769 7.88667 7.88962 7.95881 7.97804 8.03512 8.05562 8.13779 8.16553 8.19762 8.21837 8.23231 8.24164 8.24549 8.26731 8.36707 8.41638 8.42182 14.20754 14.29174 14.30120 14.39334 14.40801 14.42233 14.43570 14.48678 14.53327 14.71987 14.78430 14.87238 14.95657 17.44264 17.47453 17.51452 17.56600 17.76261 17.78327 17.88731 17.90076 17.93445 24.00923 24.15866 24.22834 24.24082 24.44574 24.49688 24.51698 50.15985 50.17141 164.11213 189.31527 189.33991 189.38744 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 S S S P O O C C C C C C C H H H H H H H H H H H H H H H H H -0.444553 -0.311642 -0.662226 1.091302 -0.548644 -0.482062 0.055577 0.041933 0.008606 -0.207553 -0.471889 -0.596031 -0.523386 0.189552 0.170287 0.190288 0.226258 0.235795 0.192376 0.192356 0.173004 0.165731 0.182566 0.161389 0.157440 0.164279 0.161278 0.157552 0.166699 0.163719 -0.00000 -3.7158 -2.2639 -1.3353 4.5514 -106.0245 -98.2841 -117.9697 -8.6509 -13.6769 3.2386 1.4016 9.1420 -10.5436 -8.6509 -13.6769 3.2386 -35.3802 12.4700 -17.9328 0.0387 -26.7600 -9.8856 -0.3025 -4.9307 -10.2586 7.2414 -3392.7007 -1727.7167 -769.1306 -105.7178 -158.8661 -44.8740 14.5001 -59.1016 5.2925 -863.0886 -735.0436 -432.0174 7.4894 -30.0650 -19.4840 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-04-06T00:00:00.000 0 Single Point Phorate/ CONF424octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1963.7798244 RMSD=4.988e-09 Dipole=1.5933693,-0.0156339,-0.8169082 Quadrupole=-0.839145,11.9311624,-11.0920174,-1.5313489,5.7820238,-6.0087859 PG=C01 [X(C7H17O2P1S3)] 0 0.8773998788 0.5082169929 0.958535115 0 2.0059430594 -1.223118383 -1.4086826002 0 -2.2960217467 0.7480810353 1.9890033829 0 -1.1727888286 0.4673878834 0.4150531776 0 -1.3465984526 1.4795205396 -0.8232621386 0 -1.4184245126 -0.8755799824 -0.4372429343 0 -1.6852486171 2.898621843 -0.6887485527 0 -1.2642620555 -2.2040545448 0.155124095 0 1.7069679653 0.4257154414 -0.7031739014 0 3.1586986779 -1.9396786726 -0.1682397704 0 -0.4899043622 3.7399971837 -0.293832523 0 -1.698983894 -3.2098179635 -0.8838887434 0 4.5109445228 -1.2454724782 -0.0650566206 0 -2.5055263036 2.9955744202 0.0256847848 0 -2.0514152555 3.1639528177 -1.6802663419 0 -1.8838071512 -2.259233969 1.0539106458 0 -0.215314689 -2.3370370978 0.4290176847 0 1.1036627703 0.975335825 -1.4250425006 0 2.6442955471 0.9648159721 -0.5661908486 0 2.6448229244 -1.9547182831 0.7964794001 0 3.2757670425 -2.9777706679 -0.4892361791 0 -0.7754025803 4.795542745 -0.3373309057 0 -0.1574062629 3.5200914352 0.7225081047 0 0.3445532213 3.5811887363 -0.9816224579 0 -2.7451658406 -3.0564577841 -1.1601055747 0 -1.0798993081 -3.133895471 -1.7809036652 0 -1.5932196337 -4.2183275669 -0.4733439908 0 5.1396311772 -1.7739067258 0.6594706919 0 5.0291470984 -1.2397006398 -1.0275077483 0 4.4128372492 -0.2127363876 0.2794239138