Gaussian 16 GINC-HAMILTON27 APULGAR Optimization Parathion CONF134 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 76 76 496 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C10H14NO5PS)] C1[X(C10H14NO5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.14946099999986 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9895,.1635,-2.3085;-1.9475,-.3833,-.4738;-.6666,-1.2852,-.0223;-1.9366,.7637,.6277;-3.1218,-1.37,-.0851;4.8436,1.1877,1.4513;5.1145,.9234,-.6478;4.4539,.8403,.3611;.5863,-.7443,.0621;-1.9988,2.178,.3468;-3.2922,-1.9262,1.2418;1.0524,-.3154,1.2976;1.3748,-.656,-1.0765;3.113,.2929,.258;2.3288,.2041,1.4;2.6512,-.1342,-.9788;-.6186,2.7793,.2612;-4.6547,-2.5647,1.3087;-2.5596,2.3482,-.5738;-2.5672,2.6094,1.1698;-2.5075,-2.6626,1.422;-3.2016,-1.1363,1.9897;.4257,-.3941,2.1759;1.001,-1.0028,-2.0302;2.6934,.536,2.3615;3.2672,-.0682,-1.864;-.7104,3.8512,.0783;-.0612,2.6463,1.1888;-.0413,2.3512,-.5594;-4.7906,-3.002,2.2985;-5.4497,-1.8347,1.1538;-4.7625,-3.3629,.5739; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6246042/Gau-627995.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6246042/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF134 #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 Parathion CONF134 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 9 10 11 8 8 14 12 13 17 19 20 18 21 22 15 23 16 24 15 16 25 26 27 28 29 30 31 32 1.9149 1.6304 1.5903 1.5823 1.3673 1.4433 1.4488 1.2088 1.2088 1.452 1.3883 1.3879 1.5078 1.0913 1.0893 1.5061 1.0911 1.0916 1.3818 1.0819 1.3824 1.0814 1.3882 1.3875 1.0806 1.0804 1.0913 1.0903 1.0908 1.0906 1.0903 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 3 3 4 2 2 2 6 6 7 3 3 12 4 4 4 17 17 19 5 5 5 18 18 21 9 9 15 9 9 16 8 8 15 12 12 14 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 10 11 7 14 14 12 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.1411 117.249 113.4005 101.6365 99.7916 106.5411 121.211 124.8619 123.4815 123.8335 118.0443 118.1221 119.0001 119.6809 121.3086 111.245 109.8234 105.2711 111.1235 111.2625 107.9051 108.0476 109.0116 109.8754 110.9264 110.5738 108.391 119.4853 120.3636 120.1491 119.3838 120.4447 120.1672 119.1676 119.1218 121.7098 119.005 119.5404 121.454 119.1059 119.4426 121.4515 108.9174 111.7759 111.7556 107.7847 107.6955 108.7519 108.8467 111.6825 111.71 107.8441 107.8055 108.8032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 13 13 3 3 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 23 23 9 9 24 24 8 8 16 16 8 8 15 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 9 9 10 10 10 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 13 17 19 20 18 21 22 15 16 15 16 15 23 15 23 16 24 16 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 70.0459 -58.4018 -167.7018 2.0739 129.8109 -126.1673 179.5204 55.3367 -50.0169 96.7671 -84.3928 -93.558 29.8886 145.8134 168.0025 -71.3608 47.2853 0.7709 -178.9085 -179.1465 1.1741 178.4997 -0.9925 -0.3208 -179.8131 -178.6357 0.6158 0.1769 179.4285 -178.3052 -59.3189 62.8315 58.9936 177.9798 -59.8698 -61.2712 57.7151 179.8654 179.1166 -61.9263 60.1904 59.6833 178.6404 -59.2429 -60.603 58.3541 -179.5292 0.4395 -179.8525 179.9329 -0.3591 -0.157 179.7903 -179.4107 0.5366 179.896 0.1937 -0.4332 179.8646 179.9617 0.0155 0.2907 -179.6555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 514 A 496 A 788 514 1686.3914650105 32 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= 496 RedAO= T EigKep= 1.31D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 Berny optimization. local minimum Step number 38 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00204 0.00336 0.00568 0.00686 0.00822 0.01164 0.01801 0.01892 0.02169 0.02267 0.02283 0.02295 0.02314 0.02338 0.02357 0.02656 0.03320 0.05035 0.05427 0.05554 0.05587 0.05736 0.05901 0.05960 0.05981 0.11012 0.11042 0.11871 0.12996 0.13463 0.13534 0.13749 0.14270 0.15683 0.15787 0.15907 0.15992 0.16006 0.16010 0.16038 0.16099 0.16245 0.16434 0.19677 0.20472 0.21276 0.21823 0.22047 0.22356 0.22917 0.24427 0.24990 0.25020 0.25500 0.26730 0.27955 0.31697 0.32080 0.32384 0.34445 0.34657 0.34699 0.34709 0.34739 0.34779 0.34786 0.34804 0.34995 0.35070 0.35663 0.35804 0.35945 0.36046 0.36305 0.39646 0.40398 0.43858 0.44014 0.45446 0.47005 0.48046 0.48167 0.48745 0.52001 0.52565 0.53561 0.55191 0.91496 1.00528 -1.67709849e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.66421 3.10800 3.02488 3.00564 2.61737 2.77517 2.78587 2.32372 2.32331 2.76900 2.63272 2.63313 2.85684 2.06196 2.05962 2.85179 2.06301 2.06326 2.62021 2.04477 2.62235 2.04423 2.63555 2.63500 2.04275 2.04289 2.06817 2.06353 2.06486 2.06743 2.06497 2.06499 2.02791 2.05398 1.98579 1.77691 1.73655 1.84321 2.14484 2.20259 2.14365 2.14925 2.06651 2.06742 2.06762 2.08757 2.12747 1.93646 1.89774 1.81281 1.95638 1.95361 1.90070 1.87019 1.88320 1.88528 1.95541 1.95515 1.91146 2.08134 2.08723 2.11457 2.07866 2.09229 2.11223 2.07454 2.07548 2.13317 2.07194 2.10862 2.10261 2.07370 2.10657 2.10291 1.90015 1.93779 1.94165 1.89314 1.89039 1.89952 1.90348 1.93587 1.93535 1.89309 1.89275 1.90234 1.29270 -0.96197 -2.85182 -0.07487 2.16326 -2.31352 -3.11695 0.99779 -0.83829 1.67076 -1.50522 -1.57016 0.58911 2.61111 3.10146 -1.07302 0.99191 -0.01318 3.12927 3.12994 -0.01080 3.11627 -0.03527 0.00989 3.14153 -3.11924 0.02503 -0.01325 3.13102 -3.10313 -1.02018 1.09814 1.05472 3.13768 -1.02719 -1.08693 0.99603 3.11434 3.13795 -1.06141 1.05487 1.07566 -3.12370 -1.00743 -1.08055 1.00328 3.11955 0.00121 3.13720 -3.13027 0.00571 0.00540 -3.13671 -3.13891 0.00217 3.13350 -0.00251 -0.00898 3.13820 -3.13685 0.00525 0.00562 -3.13546 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00001 -0.00001 -0.00005 0.00001 0.00003 0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00039 -0.00037 -0.00038 0.00032 0.00027 0.00025 0.00023 0.00024 0.00030 -0.00015 -0.00016 0.00029 0.00029 0.00027 -0.00032 -0.00033 -0.00033 -0.00005 -0.00006 -0.00004 -0.00006 -0.00006 -0.00004 -0.00004 -0.00002 0.00008 0.00006 0.00006 0.00004 -0.00014 -0.00014 -0.00010 -0.00013 -0.00013 -0.00010 -0.00018 -0.00017 -0.00014 -0.00004 -0.00005 -0.00003 0.00001 -0.00000 0.00002 -0.00004 -0.00005 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 -0.00005 0.00001 -0.00002 0.00006 0.00002 0.00007 0.00004 -0.00004 -0.00000 -0.00005 -0.00002 3.66423 3.10805 3.02488 3.00565 2.61740 2.77523 2.78592 2.32372 2.32330 2.76900 2.63273 2.63314 2.85683 2.06196 2.05962 2.85178 2.06301 2.06326 2.62020 2.04477 2.62235 2.04424 2.63556 2.63502 2.04276 2.04289 2.06818 2.06353 2.06487 2.06744 2.06497 2.06499 2.02790 2.05401 1.98580 1.77685 1.73654 1.84324 2.14482 2.20257 2.14363 2.14926 2.06651 2.06742 2.06763 2.08756 2.12746 1.93647 1.89772 1.81276 1.95639 1.95364 1.90071 1.87019 1.88316 1.88527 1.95542 1.95517 1.91149 2.08134 2.08724 2.11456 2.07866 2.09229 2.11223 2.07455 2.07549 2.13314 2.07196 2.10860 2.10261 2.07372 2.10655 2.10292 1.90014 1.93782 1.94165 1.89314 1.89037 1.89953 1.90347 1.93588 1.93536 1.89308 1.89274 1.90234 1.29231 -0.96233 -2.85220 -0.07455 2.16353 -2.31327 -3.11672 0.99803 -0.83799 1.67061 -1.50538 -1.56988 0.58940 2.61139 3.10114 -1.07336 0.99158 -0.01323 3.12920 3.12990 -0.01086 3.11621 -0.03531 0.00985 3.14151 -3.11916 0.02509 -0.01319 3.13106 -3.10327 -1.02031 1.09803 1.05459 3.13755 -1.02729 -1.08711 0.99586 3.11420 3.13792 -1.06145 1.05484 1.07566 -3.12371 -1.00741 -1.08059 1.00323 3.11952 0.00119 3.13721 -3.13031 0.00570 0.00538 -3.13676 -3.13890 0.00215 3.13355 -0.00249 -0.00891 3.13824 -3.13689 0.00525 0.00557 -3.13547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.001478 0.000497 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.374224e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 9 10 11 8 8 14 12 13 17 19 20 18 21 22 15 23 16 24 15 16 25 26 27 28 29 30 31 32 1.939 1.6447 1.6007 1.5905 1.3851 1.4686 1.4742 1.2297 1.2294 1.4653 1.3932 1.3934 1.5118 1.0911 1.0899 1.5091 1.0917 1.0918 1.3866 1.082 1.3877 1.0818 1.3947 1.3944 1.081 1.081 1.0944 1.092 1.0927 1.094 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 3 3 4 2 2 2 6 6 7 3 3 12 4 4 4 17 17 19 5 5 5 18 18 21 9 9 15 9 9 16 8 8 15 12 12 14 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 10 11 7 14 14 12 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.1905 117.6845 113.7772 101.8095 99.4972 105.608 122.8904 126.1993 122.8223 123.1431 118.4023 118.4546 118.4656 119.6089 121.895 110.951 108.7323 103.8665 112.0925 111.9333 108.9022 107.1543 107.8993 108.0184 112.0369 112.0219 109.5188 119.2518 119.5897 121.156 119.0985 119.8793 121.022 118.8624 118.916 122.2215 118.7136 120.8148 120.4708 118.8145 120.6973 120.4881 108.8708 111.027 111.2481 108.469 108.3114 108.8346 109.0614 110.9171 110.8872 108.4658 108.4463 108.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 13 13 3 3 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 23 23 9 9 24 24 8 8 16 16 8 8 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 9 9 10 10 10 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 9 9 9 10 10 10 11 11 11 12 13 17 19 20 18 21 22 15 16 15 16 15 23 15 23 16 24 16 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 74.0661 -55.1167 -163.3972 -4.2896 123.9458 -132.5551 -178.588 57.1692 -48.0304 95.7275 -86.2427 -89.9638 33.7534 149.6057 177.7003 -61.4798 56.8324 -0.7551 179.2937 179.3325 -0.6188 178.5489 -2.021 0.5665 179.9966 -178.7193 1.4343 -0.7594 179.3942 -177.7965 -58.4518 62.9186 60.4312 179.7759 -58.8538 -62.2764 57.0683 178.4386 179.7915 -60.814 60.4395 61.6305 -178.975 -57.7215 -61.9108 57.4836 178.7372 0.0696 179.7483 -179.3514 0.3273 0.3092 -179.7203 -179.8462 0.1243 179.5361 -0.1438 -0.5144 179.8058 -179.7283 0.3011 0.3222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0348588637 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9895,.1635,-2.3085;-1.9475,-.3833,-.4738;-.6666,-1.2852,-.0223;-1.9366,.7637,.6277;-3.1218,-1.37,-.0851;4.8436,1.1877,1.4513;5.1145,.9234,-.6478;4.4539,.8403,.3611;.5863,-.7443,.0621;-1.9988,2.178,.3467;-3.2922,-1.9262,1.2418;1.0524,-.3154,1.2976;1.3748,-.656,-1.0765;3.113,.2929,.258;2.3288,.2041,1.4;2.6512,-.1342,-.9788;-.6186,2.7793,.2612;-4.6547,-2.5647,1.3087;-2.5596,2.3482,-.5739;-2.5672,2.6094,1.1698;-2.5075,-2.6626,1.422;-3.2016,-1.1363,1.9897;.4257,-.3941,2.1759;1.001,-1.0028,-2.0302;2.6933,.536,2.3615;3.2672,-.0682,-1.864;-.7104,3.8512,.0783;-.0613,2.6462,1.1888;-.0413,2.3512,-.5594;-4.7906,-3.002,2.2985;-5.4497,-1.8347,1.1538;-4.7625,-3.3629,.5739; 0.000000 1.914869 0.000000 3.012590 1.630352 0.000000 2.997420 1.590340 2.496634 0.000000 2.928695 1.582336 2.457496 2.542804 0.000000 7.866190 7.231425 6.216836 6.843141 8.505929 0.000000 7.335072 7.184033 6.220194 7.167318 8.568216 2.132963 0.000000 7.007317 6.570556 5.557341 6.396465 7.904187 1.208786 1.208813 0.000000 3.616466 2.614899 1.367267 2.993094 3.763423 4.877214 4.877534 4.190301 0.000000 3.333000 2.690077 3.728909 1.443340 3.746573 7.001309 7.291223 6.589855 3.911953 0.000000 4.320687 2.670613 2.983711 3.074170 1.448796 8.713898 9.075482 8.272319 4.222704 4.395369 0.000000 4.741994 3.484550 2.374342 3.247628 4.522001 4.081174 4.671168 3.712480 1.388346 4.053499 4.633981 0.000000 3.675401 3.387590 2.382194 3.985673 4.659710 4.671352 4.082115 3.712967 1.387868 4.630217 5.363710 2.419966 0.000000 5.713072 5.157656 4.105378 5.084910 6.461885 2.284701 2.285644 1.452001 2.738302 5.448990 6.849737 2.386772 2.387959 0.000000 5.692298 4.705632 3.634982 4.370668 5.864529 2.700810 3.531432 2.449481 2.392808 4.871684 6.013242 1.381840 2.789750 1.388155 0.000000 4.836671 4.633100 3.639772 4.943195 5.971133 3.529810 2.701102 2.448383 2.391637 5.359659 6.592963 2.787663 1.382394 1.387545 2.424266 0.000000 3.914730 3.508308 4.074634 2.435976 4.858291 5.812509 6.094227 5.431393 3.729210 1.507829 5.500148 3.666538 4.191050 4.484099 4.076236 4.551704 0.000000 5.256401 3.906967 4.394656 4.350841 2.391519 10.213599 10.556117 9.770219 5.686391 5.520213 1.506100 6.134341 6.759217 8.343011 7.512858 8.032189 6.778270 0.000000 2.847262 2.801017 4.133904 2.083899 3.792116 7.762451 7.805654 7.234449 4.456970 1.091350 4.701467 4.862477 4.975762 6.090544 5.691195 5.786131 2.156537 5.662981 0.000000 4.291227 3.470105 4.494528 2.024363 4.209292 7.551161 8.071869 7.285546 4.734794 1.089311 4.593741 4.655329 5.590044 6.201774 5.459761 6.275015 2.156715 5.581003 1.763130 0.000000 4.708667 3.017106 2.715125 3.563193 2.078340 8.298446 8.674016 7.864877 3.885927 4.984674 1.091125 4.265889 5.034010 6.455960 5.622102 6.226488 5.876189 2.152392 5.393899 5.278346 0.000000 4.651172 2.865125 3.239821 2.658080 2.089496 8.391431 8.964209 8.072532 4.268170 3.889896 1.091614 4.387444 5.529597 6.701906 5.720994 6.638701 4.999166 2.148362 4.373310 3.886499 1.770240 0.000000 5.123915 3.557193 2.611377 3.052490 4.318549 4.748161 5.629787 4.587335 2.148623 3.979923 4.128318 1.081911 3.398234 3.372253 2.140508 3.869529 3.850624 5.592280 4.898330 4.357805 3.783938 3.707132 0.000000 3.222009 3.391169 2.625362 4.337593 4.573423 5.628920 4.747881 4.586672 2.148657 4.976608 5.476346 3.398406 1.081442 3.372663 3.871114 2.140808 4.709382 6.750863 5.101832 6.001695 5.194407 5.817190 4.288724 0.000000 6.623977 5.515604 4.504247 4.949140 6.590543 2.424186 3.881742 2.682085 3.371324 5.363907 6.568358 2.132939 3.870291 2.158698 1.080551 3.407148 4.518083 8.044613 6.284450 5.778632 6.177566 6.138834 2.457995 4.951636 0.000000 5.280564 5.406016 4.510862 5.829228 6.758614 3.879941 2.423890 2.680448 3.369641 6.137032 7.491594 3.868066 2.132284 2.158008 3.407093 1.080416 5.265381 8.891229 6.438574 7.100247 7.132702 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163.37890 189.21079 1-A. -5.2449 -2.5066 4.1939 7.1681 -158.5968 -115.7917 -116.7978 10.5651 -13.2017 4.6351 -28.2014 14.6037 13.5977 10.5651 -13.2017 4.6351 -281.3941 -15.2330 17.4026 -11.5192 -35.8421 18.8069 4.1697 2.2957 25.7870 -4.8927 -7724.8486 -1243.2521 -953.2952 201.7766 -153.5776 59.1324 27.0914 -50.5409 18.4715 -1197.9909 -1257.4575 -352.7877 47.8154 -32.2362 12.0861 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 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7.750993 4.967253 2.497073 4.302309 0.000000 4.679370 4.476185 5.085969 3.392361 5.810970 6.144050 6.416731 5.818135 4.675117 2.133894 6.437100 4.598487 4.976786 5.071032 4.807988 5.167688 1.094428 7.775293 2.498418 2.507264 6.683604 5.908990 4.809481 5.440817 5.169565 5.750614 0.000000 4.758106 3.909033 4.050477 2.712118 5.172721 4.984852 5.633217 4.779484 3.477745 2.159286 5.503926 3.028537 4.095229 3.888835 3.273130 4.277911 1.091971 6.954481 3.078391 2.505977 5.526706 4.964358 3.136112 4.824027 3.554414 5.100627 1.774080 0.000000 3.478219 3.321081 3.641181 2.750500 4.852568 5.395413 5.331928 4.792939 3.117151 2.162572 5.628379 3.385296 3.245214 3.791820 3.720532 3.588993 1.092679 7.030776 2.523498 3.078381 5.701602 5.367411 3.875939 3.668387 4.398496 4.203369 1.772894 1.776725 0.000000 6.309786 4.789146 5.017074 5.064334 3.355930 10.428991 11.002771 10.103631 6.205355 6.344614 2.133704 6.396025 7.399508 8.711930 7.735654 8.586783 7.479359 1.094036 6.657915 6.304433 2.505809 2.507461 5.672241 7.522142 8.141421 9.526308 8.390395 7.432534 7.724636 0.000000 5.328335 4.175266 4.950724 4.551215 2.659246 10.772542 11.137731 10.327980 6.250308 5.647584 2.156141 6.677776 7.316067 8.893560 8.054186 8.592358 6.969240 1.092735 5.691324 5.646611 3.076056 2.507068 6.096289 7.277539 8.586013 9.460535 7.778292 7.173546 7.203067 1.774346 0.000000 5.352152 4.195028 4.465219 5.009528 2.655724 10.450298 10.672567 9.926865 5.801876 6.331377 2.155774 6.367598 6.770183 8.479334 7.740759 8.077016 7.437391 1.092744 6.440177 6.563482 2.508219 3.075761 5.906425 6.651187 8.354476 8.897120 8.379461 7.572178 7.453510 1.774135 1.779186 0.000000 C10H14NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0325,2.0373,-1.2921;-1.9724,.383,-.2825;-.8901,-.7431,-.7978;-1.63,.4763,1.2784;-3.3085,-.4748,-.3769;5.1069,-.9002,1.0038;5.2958,.2795,-.7988;4.624,-.3507,.0154;.4747,-.6228,-.5946;-1.2668,1.6935,2.0154;-3.4905,-1.7516,.3372;1.0406,-1.2598,.5077;1.2469,.0897,-1.5098;3.1782,-.4507,-.2009;2.4098,-1.1754,.7099;2.6171,.1809,-1.3102;.2296,1.908,2.0009;-4.8925,-2.2283,.0463;-1.8066,2.5382,1.5845;-1.6422,1.5111,3.0222;-2.7361,-2.4509,-.0282;-3.333,-1.5685,1.402;.4056,-1.8029,1.1951;.7745,.5636,-2.3598;2.8748,-1.6565,1.5588;3.2401,.7308,-2.0016;.4652,2.7992,2.5909;.7519,1.055,2.4391;.5977,2.0625,.9838;-5.0603,-3.1795,.5602;-5.6318,-1.507,.4032;-5.0365,-2.3843,-1.0256; 0.6609529 0.1767143 0.1695557 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 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= 496 RedAO= T EigKep= 1.26D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 1 -2.06352018e+00 -9.86163838e-01 1.65000091e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000686583 0.003589007 -0.013563124 -0.002716197 -0.003515938 -0.000499263 -0.006694942 -0.007433919 0.002372178 -0.000257923 -0.004273628 0.006309246 -0.003283272 -0.000504710 -0.004183712 0.011486335 0.009432139 0.027645013 0.018110421 0.002695786 -0.025124358 -0.018196052 -0.007242795 -0.001473933 0.008590147 0.003343491 0.000975262 -0.002055599 0.012566356 -0.000882393 -0.001975553 -0.004886812 0.011052195 -0.001444707 -0.001122238 0.004887226 0.000428342 -0.002537797 -0.004843989 -0.004534933 -0.001884608 -0.000422196 -0.000711519 0.001018831 0.005767397 0.000885153 -0.000420376 -0.005987479 0.003290688 0.001668208 -0.000241473 -0.002826775 -0.001407347 0.000451623 -0.000392912 -0.001134682 -0.000152075 -0.000481279 -0.000898681 0.001598580 0.001903918 -0.000089511 -0.001945427 0.000840700 0.002484151 -0.001177649 -0.001546658 -0.000232803 -0.000845633 -0.001372925 -0.000172561 0.000454752 0.001928949 0.000613685 -0.000547757 0.001802909 0.000810353 0.000755416 -0.000670469 0.002226360 -0.000381175 0.000163584 -0.001378321 0.001471841 0.000237033 -0.001462911 -0.000820521 -0.000063345 -0.000977971 0.002369557 -0.000496165 0.001946671 -0.000985625 0.000739628 -0.000817430 -0.002032506 0.027645013 0.005940016 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1560.22570715839 -1560.22571253732 -0.000005378932 -1560.22571252419 0.000000013129 -1560.22571260050 -0.000000076307 -1560.22571260387 -0.000000003371 -1560.22571260652 -0.000000002649 -1560.22571260680 -0.000000000278 -1560.22571260665 0.000000000152 -1560.22571260672 -0.000000000073 -1560.22571260665 0.000000000065 -1560.22571260664 0.000000000009 -1560.22571261 11 1.555949865237e+03 -7.025675947416e+03 2.235133702478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246186420 LenY= 4245921710 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) PT160377.700S 2024-05-16T21:20:40.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.209598 -0.222554 -0.141924 -0.141276 0.033472 -0.080835 -0.077403 -0.148070 0.458500 -0.164508 -0.161943 0.061157 -0.707733 0.011798 -0.192629 0.150169 -0.388357 -0.621535 0.200003 0.183751 0.204632 0.203938 0.182639 0.193750 0.187122 0.187654 0.166604 0.165491 0.175766 0.166131 0.160729 0.165060 -0.00000 -88.81843 -77.21662 -19.18091 -19.17475 -19.17469 -19.16668 -19.16623 -14.56936 -10.26948 -10.24701 -10.23577 -10.23477 -10.20991 -10.20975 -10.20032 -10.20028 -10.16331 -10.16210 -7.90648 -6.69636 -5.87105 -5.86309 -5.86285 -4.85883 -4.85845 -4.85653 -1.25092 -1.11606 -1.07519 -1.06423 -1.04809 -0.90146 -0.82226 -0.79021 -0.78426 -0.76700 -0.73914 -0.71321 -0.65821 -0.64846 -0.63627 -0.62390 -0.58685 -0.57818 -0.55459 -0.55274 -0.54107 -0.53389 -0.50366 -0.49150 -0.48615 -0.47894 -0.47067 -0.45557 -0.44676 -0.43705 -0.43053 -0.42077 -0.40079 -0.39413 -0.39165 -0.38631 -0.37938 -0.37523 -0.36074 -0.35289 -0.34082 -0.33802 -0.33734 -0.33508 -0.31833 -0.31591 -0.28689 -0.28114 -0.26064 -0.25768 -0.11313 -0.03942 -0.01749 -0.00174 0.00967 0.01146 0.02080 0.02502 0.02684 0.03307 0.03825 0.04076 0.04101 0.04402 0.05329 0.05689 0.05981 0.06546 0.06810 0.07346 0.07830 0.08131 0.08215 0.08600 0.08860 0.09440 0.09462 0.10521 0.10972 0.11548 0.11829 0.12172 0.12369 0.12567 0.12704 0.13166 0.13717 0.13988 0.14236 0.14323 0.14908 0.15280 0.15658 0.16080 0.16336 0.16498 0.17015 0.17756 0.18116 0.18378 0.18677 0.19060 0.19328 0.19469 0.20279 0.20660 0.20870 0.21102 0.21276 0.21696 0.22048 0.22381 0.22700 0.22842 0.23141 0.23979 0.24257 0.24767 0.25101 0.25854 0.25860 0.26080 0.26653 0.26752 0.27222 0.27649 0.28045 0.28451 0.28678 0.29016 0.29728 0.30398 0.30815 0.31227 0.31408 0.31806 0.31999 0.32377 0.32607 0.33558 0.33884 0.34238 0.34647 0.35338 0.35539 0.35907 0.36653 0.37268 0.37587 0.37946 0.38530 0.39445 0.39908 0.40843 0.41304 0.41545 0.42734 0.43747 0.44535 0.44999 0.45561 0.45972 0.47577 0.49389 0.50260 0.50325 0.51753 0.52105 0.53749 0.53939 0.54315 0.55234 0.55682 0.56812 0.57097 0.57793 0.58283 0.58653 0.59828 0.60156 0.61965 0.62779 0.63326 0.64188 0.64969 0.65313 0.65979 0.67151 0.67273 0.68832 0.69262 0.69610 0.70094 0.70462 0.71363 0.72057 0.72739 0.73233 0.73581 0.75046 0.75331 0.76344 0.77035 0.78432 0.80997 0.81207 0.82719 0.83931 0.84170 0.84769 0.85438 0.85804 0.86412 0.87477 0.88773 0.89069 0.89628 0.91244 0.92069 0.92883 0.93526 0.95278 0.96171 0.96377 0.98738 0.99182 1.00278 1.02625 1.02851 1.03531 1.03874 1.04714 1.06046 1.07453 1.08519 1.08601 1.09146 1.10493 1.12253 1.13304 1.14106 1.15228 1.16966 1.18618 1.19542 1.19845 1.20759 1.21439 1.23171 1.24322 1.25766 1.26339 1.26749 1.28161 1.29883 1.30363 1.32864 1.35342 1.36135 1.39703 1.42166 1.43923 1.46066 1.47167 1.48550 1.50151 1.50864 1.51424 1.53361 1.53518 1.54783 1.55353 1.55795 1.56687 1.57044 1.57111 1.58143 1.59352 1.61087 1.62140 1.62885 1.63270 1.64421 1.64594 1.65455 1.65513 1.66967 1.68151 1.69014 1.69304 1.72025 1.72986 1.74437 1.76007 1.76519 1.76608 1.77456 1.78311 1.80316 1.82348 1.83461 1.84717 1.85621 1.85713 1.87371 1.87875 1.89469 1.89996 1.91566 1.91841 1.93026 1.94282 1.96116 1.97418 1.99743 2.01790 2.02064 2.03801 2.04644 2.05340 2.06877 2.07415 2.08637 2.11317 2.12750 2.13428 2.17797 2.20242 2.20834 2.24174 2.25517 2.26768 2.28342 2.29208 2.30833 2.33334 2.34410 2.41473 2.41942 2.46222 2.47097 2.47355 2.47728 2.48934 2.50593 2.51289 2.52114 2.56021 2.58590 2.58822 2.60578 2.61739 2.62799 2.63180 2.64719 2.64927 2.66103 2.67251 2.68639 2.69940 2.71828 2.72078 2.75456 2.76333 2.76656 2.77478 2.77735 2.78805 2.78979 2.81604 2.81787 2.83815 2.84326 2.84659 2.84989 2.86371 2.86920 2.87939 2.88634 2.89355 2.92458 2.93661 2.94782 2.95754 2.96805 3.02892 3.05246 3.06853 3.08798 3.10088 3.11872 3.12729 3.19056 3.21218 3.26498 3.26631 3.28230 3.30920 3.31724 3.34864 3.36969 3.40738 3.44139 3.46978 3.49891 3.54245 3.61961 3.65026 3.67611 3.76372 3.80436 3.81333 3.81632 3.81745 3.82071 3.82831 3.83098 3.83946 3.95523 3.98005 3.99060 4.14481 4.14771 4.18006 4.22269 4.23670 4.51800 4.71512 4.82170 4.97340 5.00140 5.01826 5.05222 5.08445 5.09112 5.13243 5.15451 5.15953 5.18049 5.44963 5.47983 5.63346 5.74647 6.24208 7.24268 7.99333 13.93811 14.01493 14.04583 17.36709 17.37468 17.49730 23.57454 23.85223 23.85516 23.90657 23.93946 23.96853 23.98582 24.02843 24.09564 24.17387 35.38574 49.88158 49.89258 49.90365 49.94323 49.98713 163.36334 189.19286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.179492 -0.205361 -0.157017 -0.162555 0.008134 -0.085765 -0.080860 -0.151330 0.517973 -0.158396 -0.168933 0.104709 -0.732982 0.044114 -0.245934 0.092183 -0.395071 -0.622220 0.200126 0.186076 0.207803 0.206955 0.186557 0.196921 0.189946 0.190656 0.169169 0.169032 0.178001 0.168325 0.163952 0.165284 -0.00000 -1.92168499e+00 -1.13685386e+00 1.64368433e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8844 -2.8896 4.1778 7.0471 -162.3525 -116.2304 -116.1084 13.0905 -13.0046 4.4560 -30.7888 15.3334 15.4554 13.0905 -13.0046 4.4560 -283.2008 -23.9516 20.3550 -10.1215 -38.1757 17.6427 2.9436 6.0338 25.1277 -5.2317 -7860.3558 -1313.5152 -943.5780 234.7700 -148.7403 76.2475 21.7669 -51.3111 23.0103 -1224.4073 -1259.3857 -360.8177 50.9192 -32.5416 15.0912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1560.2257126 1.266E-9 6.236E-6 -20.2798415,13.1763578,7.1034837,-7.4269697,-14.511269,-2.9594852 C01 [X(C10H14N1O5P1S1)] -1.9998148 -0.201629 1.9097368 0.000007075 -0.000001930 -0.000006714 -0.000018166 0.000009960 -0.000014009 -0.000002628 -0.000015400 0.000008698 -0.000001605 -0.000008758 0.000006827 0.000000706 -0.000006092 -0.000003466 -0.000002608 -0.000001506 0.000002250 -0.000003146 -0.000002837 0.000007444 0.000006773 -0.000000407 0.000006531 0.000020262 0.000003837 0.000001831 0.000007790 0.000019177 -0.000009682 -0.000007418 0.000001909 0.000008459 0.000000950 0.000002564 0.000002480 0.000003320 -0.000000222 0.000002689 0.000017320 0.000001399 0.000007625 -0.000012400 -0.000000815 -0.000001746 -0.000007949 -0.000005409 0.000003182 -0.000003048 -0.000009353 -0.000002874 0.000002213 0.000006102 -0.000004678 0.000000790 -0.000000563 -0.000005980 -0.000002676 -0.000003582 -0.000003168 -0.000001787 0.000000439 -0.000000188 -0.000002001 0.000004539 -0.000002256 -0.000002742 0.000002153 0.000004331 0.000001974 -0.000005016 -0.000000135 -0.000002289 0.000003224 0.000004965 0.000002788 -0.000005238 0.000002126 0.000000454 0.000003295 -0.000009032 0.000003738 0.000002700 -0.000000313 0.000002043 -0.000000516 -0.000004361 -0.000002414 0.000003822 0.000002375 -0.000003348 0.000002903 -0.000002852 -0.000001971 -0.000000380 -0.000000358 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1584,.1982,-2.3854;-2.0415,-.3409,-.5265;-.7334,-1.2489,-.115;-2.0006,.8137,.5814;-3.2011,-1.3298,-.0715;4.804,1.161,1.5476;5.1396,.8982,-.5725;4.4312,.8129,.4287;.5412,-.7204,.0055;-1.9546,2.2592,.3265;-3.3215,-1.8397,1.3065;.987,-.3437,1.2706;1.3534,-.6178,-1.122;3.0771,.2725,.282;2.2712,.1589,1.4145;2.6381,-.1117,-.9845;-.5266,2.7454,.2273;-4.5651,-2.693,1.3583;-2.5249,2.4737,-.5786;-2.4735,2.6919,1.1817;-2.4209,-2.4143,1.5315;-3.3849,-.9824,1.9795;.3246,-.4391,2.1208;.9771,-.929,-2.0873;2.6416,.4626,2.3836;3.2886,-.0166,-1.8427;-.5314,3.8295,.0769;.0266,2.5256,1.1428;-.0089,2.284,-.6171;-4.6829,-3.0919,2.3702;-5.4525,-2.1044,1.1128;-4.4912,-3.5321,.6622; Gaussian 16 GINC-HAMILTON27 APULGAR Optimization Parathion CONF134 octanol EM64L-G16RevC.01 90 C1[X(C10H14NO5PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1584,.1982,-2.3854;-2.0415,-.3409,-.5265;-.7334,-1.2489,-.115;-2.0006,.8137,.5814;-3.2011,-1.3298,-.0715;4.804,1.161,1.5476;5.1396,.8982,-.5725;4.4312,.8129,.4287;.5412,-.7204,.0055;-1.9546,2.2592,.3265;-3.3215,-1.8397,1.3065;.987,-.3437,1.2706;1.3534,-.6178,-1.122;3.0771,.2725,.282;2.2712,.1589,1.4145;2.6381,-.1117,-.9845;-.5266,2.7454,.2273;-4.5651,-2.693,1.3583;-2.5249,2.4737,-.5786;-2.4735,2.6919,1.1817;-2.4209,-2.4143,1.5315;-3.3849,-.9824,1.9795;.3246,-.4391,2.1208;.9771,-.929,-2.0873;2.6416,.4626,2.3836;3.2886,-.0166,-1.8427;-.5314,3.8295,.0769;.0266,2.5256,1.1428;-.0089,2.284,-.6171;-4.6829,-3.0919,2.3702;-5.4525,-2.1044,1.1128;-4.4912,-3.5321,.6622; Optimization Parathion CONF134 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF134/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 2 3 4 5 9 10 11 8 8 14 12 13 17 19 20 18 21 22 15 23 16 24 15 16 25 26 27 28 29 30 31 32 1.939 1.6447 1.6007 1.5905 1.3851 1.4686 1.4742 1.2297 1.2294 1.4653 1.3932 1.3934 1.5118 1.0911 1.0899 1.5091 1.0917 1.0918 1.3866 1.082 1.3877 1.0818 1.3947 1.3944 1.081 1.081 1.0944 1.092 1.0927 1.094 1.0927 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 1 1 3 3 4 2 2 2 6 6 7 3 3 12 4 4 4 17 17 19 5 5 5 18 18 21 9 9 15 9 9 16 8 8 15 12 12 14 13 13 14 10 10 10 27 27 28 11 11 11 30 30 31 2 2 2 2 2 2 3 4 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 9 10 11 7 14 14 12 13 13 17 19 20 19 20 20 18 21 22 21 22 22 15 23 23 16 24 24 15 16 16 14 25 25 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 116.1905 117.6845 113.7772 101.8095 99.4972 105.608 122.8904 126.1993 122.8223 123.1431 118.4023 118.4546 118.4656 119.6089 121.895 110.951 108.7323 103.8665 112.0925 111.9333 108.9022 107.1543 107.8993 108.0184 112.0369 112.0219 109.5188 119.2518 119.5897 121.156 119.0985 119.8793 121.022 118.8624 118.916 122.2215 118.7136 120.8148 120.4708 118.8145 120.6973 120.4881 108.8708 111.027 111.2481 108.469 108.3114 108.8346 109.0614 110.9171 110.8872 108.4658 108.4463 108.9958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 6 6 7 7 3 3 13 13 3 3 12 12 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 9 9 23 23 9 9 24 24 8 8 16 16 8 8 15 15 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 4 4 4 5 5 5 9 9 10 10 10 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 9 9 9 10 10 10 11 11 11 12 13 17 19 20 18 21 22 15 16 15 16 15 23 15 23 16 24 16 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 74.0661 -55.1167 -163.3972 -4.2896 123.9458 -132.5551 -178.588 57.1692 -48.0304 95.7275 -86.2427 -89.9638 33.7534 149.6057 177.7003 -61.4798 56.8324 -0.7551 179.2937 179.3325 -0.6188 178.5489 -2.021 0.5665 179.9966 -178.7193 1.4343 -0.7594 179.3942 -177.7965 -58.4518 62.9186 60.4312 179.7759 -58.8538 -62.2764 57.0683 178.4386 179.7915 -60.814 60.4395 61.6305 -178.975 -57.7215 -61.9108 57.4836 178.7372 0.0696 179.7483 -179.3514 0.3273 0.3092 -179.7203 -179.8462 0.1243 179.5361 -0.1438 -0.5144 179.8058 -179.7283 0.3011 0.3222 -179.6484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00125 0.00274 0.00293 0.00316 0.00480 0.00575 0.00769 0.01279 0.01644 0.01741 0.01761 0.01944 0.02132 0.02389 0.02796 0.02950 0.03007 0.04259 0.04309 0.04432 0.04439 0.04451 0.04507 0.06054 0.06275 0.09350 0.09457 0.10762 0.10896 0.11011 0.11124 0.11366 0.11917 0.12169 0.12187 0.12316 0.12460 0.12477 0.13066 0.13342 0.13696 0.14516 0.14994 0.15951 0.16484 0.16536 0.17150 0.17296 0.18555 0.19304 0.22234 0.22680 0.22877 0.23876 0.23949 0.26081 0.26962 0.27629 0.29097 0.29338 0.31228 0.31699 0.32551 0.33395 0.33535 0.33555 0.33584 0.33591 0.34019 0.34264 0.34448 0.34857 0.35035 0.35258 0.36249 0.36417 0.36479 0.37599 0.38238 0.39920 0.41069 0.42530 0.43676 0.46443 0.46867 0.47316 0.51917 0.52989 0.74747 Angle between quadratic step and forces= 75.25 degrees. 1 2 0.00058085 0.00000020 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.66421 3.10800 3.02488 3.00564 2.61737 2.77517 2.78587 2.32372 2.32331 2.76900 2.63272 2.63313 2.85684 2.06196 2.05962 2.85179 2.06301 2.06326 2.62021 2.04477 2.62235 2.04423 2.63555 2.63500 2.04275 2.04289 2.06817 2.06353 2.06486 2.06743 2.06497 2.06499 2.02791 2.05398 1.98579 1.77691 1.73655 1.84321 2.14484 2.20259 2.14365 2.14925 2.06651 2.06742 2.06762 2.08757 2.12747 1.93646 1.89774 1.81281 1.95638 1.95361 1.90070 1.87019 1.88320 1.88528 1.95541 1.95515 1.91146 2.08134 2.08723 2.11457 2.07866 2.09229 2.11223 2.07454 2.07548 2.13317 2.07194 2.10862 2.10261 2.07370 2.10657 2.10291 1.90015 1.93779 1.94165 1.89314 1.89039 1.89952 1.90348 1.93587 1.93535 1.89309 1.89275 1.90234 1.29270 -0.96197 -2.85182 -0.07487 2.16326 -2.31352 -3.11695 0.99779 -0.83829 1.67076 -1.50522 -1.57016 0.58911 2.61111 3.10146 -1.07302 0.99191 -0.01318 3.12927 3.12994 -0.01080 3.11627 -0.03527 0.00989 3.14153 -3.11924 0.02503 -0.01325 3.13102 -3.10313 -1.02018 1.09814 1.05472 3.13768 -1.02719 -1.08693 0.99603 3.11434 3.13795 -1.06141 1.05487 1.07566 -3.12370 -1.00743 -1.08055 1.00328 3.11955 0.00121 3.13720 -3.13027 0.00571 0.00540 -3.13671 -3.13891 0.00217 3.13350 -0.00251 -0.00898 3.13820 -3.13685 0.00525 0.00562 -3.13546 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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-0.00000 -0.00001 0.00000 -0.00038 -0.00036 -0.00035 0.00029 0.00026 0.00021 0.00034 0.00034 0.00042 -0.00021 -0.00023 0.00066 0.00069 0.00064 -0.00035 -0.00037 -0.00037 0.00078 0.00076 0.00078 0.00076 -0.00008 -0.00007 -0.00006 -0.00005 0.00007 0.00003 0.00005 0.00001 -0.00029 -0.00028 -0.00022 -0.00031 -0.00030 -0.00023 -0.00035 -0.00034 -0.00028 -0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00005 0.00005 -0.00001 0.00004 0.00004 0.00007 0.00007 -0.00005 0.00001 -0.00007 -0.00002 3.66422 3.10809 3.02490 3.00566 2.61743 2.77525 2.78590 2.32372 2.32330 2.76899 2.63272 2.63313 2.85683 2.06196 2.05962 2.85178 2.06301 2.06326 2.62020 2.04477 2.62235 2.04424 2.63556 2.63502 2.04276 2.04289 2.06819 2.06354 2.06486 2.06744 2.06497 2.06499 2.02791 2.05401 1.98582 1.77684 1.73653 1.84322 2.14481 2.20255 2.14363 2.14926 2.06651 2.06741 2.06762 2.08756 2.12747 1.93651 1.89772 1.81272 1.95639 1.95364 1.90071 1.87020 1.88317 1.88528 1.95541 1.95516 1.91148 2.08133 2.08725 2.11456 2.07866 2.09230 2.11223 2.07456 2.07550 2.13313 2.07197 2.10860 2.10261 2.07373 2.10654 2.10292 1.90012 1.93785 1.94165 1.89314 1.89034 1.89954 1.90346 1.93588 1.93536 1.89308 1.89274 1.90234 1.29232 -0.96233 -2.85217 -0.07458 2.16352 -2.31331 -3.11661 0.99813 -0.83787 1.67055 -1.50545 -1.56951 0.58980 2.61176 3.10110 -1.07340 0.99154 -0.01239 3.13002 3.13073 -0.01004 3.11619 -0.03534 0.00982 3.14149 -3.11917 0.02507 -0.01320 3.13103 -3.10343 -1.02046 1.09792 1.05441 3.13738 -1.02743 -1.08728 0.99569 3.11406 3.13793 -1.06144 1.05486 1.07567 -3.12370 -1.00740 -1.08056 1.00325 3.11955 0.00122 3.13720 -3.13029 0.00570 0.00541 -3.13676 -3.13885 0.00216 3.13353 -0.00247 -0.00891 3.13827 -3.13690 0.00527 0.00555 -3.13547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.002149 0.000581 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.361260e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 514 A 496 A 496 788 514 76 76 1674.3982999846 32 32 32 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 -0.0351361839 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.939018 0.000000 3.046280 1.644684 0.000000 3.034152 1.600698 2.518890 0.000000 2.962498 1.590518 2.469408 2.542041 0.000000 8.054221 7.308751 6.263696 6.881565 8.538524 0.000000 7.552327 7.287340 6.269856 7.233328 8.647655 2.162564 0.000000 7.191691 6.643757 5.587451 6.433611 7.943136 1.229660 1.229442 0.000000 3.721357 2.664095 1.385055 3.024180 3.792362 4.908036 4.909090 4.202654 0.000000 3.412306 2.737799 3.740681 1.468559 3.820090 6.955205 7.279288 6.548319 3.899981 0.000000 4.374501 2.691647 3.011281 3.051393 1.474219 8.665180 9.089364 8.240825 4.226777 4.430580 0.000000 4.853241 3.521577 2.387207 3.277247 4.507072 4.112184 4.709906 3.729482 1.393176 4.039758 4.560969 0.000000 3.820327 3.457811 2.401455 4.024937 4.727972 4.711447 4.115296 3.731600 1.393394 4.617162 5.407861 2.435950 0.000000 5.876351 5.218258 4.122168 5.115256 6.489104 2.318024 2.318467 1.465291 2.737384 5.409904 6.815685 2.392853 2.394828 0.000000 5.836334 4.755718 3.653593 4.401255 5.862639 2.727036 3.566847 2.462745 2.398193 4.842764 5.940071 1.386553 2.807086 1.394672 0.000000 5.006529 4.707553 3.662854 4.982585 6.034395 3.566834 2.728899 2.463178 2.397476 5.332233 6.614517 2.804551 1.387689 1.394384 2.441973 0.000000 3.997211 3.519725 4.014264 2.455571 4.883628 5.715597 6.013122 5.324921 3.633347 1.511775 5.477212 3.594774 4.082465 4.370928 3.990889 4.432476 0.000000 5.307228 3.931127 4.351802 4.413267 2.400641 10.132577 10.526453 9.699984 5.638765 5.692412 1.509104 6.029352 6.744402 8.267833 7.407574 8.002434 6.867700 0.000000 2.928627 2.856278 4.157199 2.092003 3.896296 7.743182 7.824815 7.222266 4.465962 1.091144 4.774307 4.867404 4.989437 6.080234 5.686315 5.788460 2.171835 5.882911 0.000000 4.363750 3.507483 4.498781 2.027746 4.274810 7.445732 8.015871 7.195326 4.702720 1.089905 4.611989 4.604171 5.559376 6.121491 5.383560 6.219432 2.168934 5.779536 1.774544 0.000000 4.715565 2.945948 2.629968 3.391022 2.086722 8.061115 8.518234 7.653911 3.737896 4.848816 1.091697 3.996139 4.951120 6.245694 5.352655 6.101328 5.649082 2.169213 5.325051 5.118442 0.000000 4.685198 2.914906 3.389445 2.663969 2.088345 8.475714 9.094842 8.168195 4.402204 3.909745 1.091831 4.474819 5.674829 6.798106 5.797689 6.769080 5.013658 2.169130 4.385009 3.868789 1.783366 0.000000 5.184414 3.551997 2.602659 3.057088 4.246194 4.790984 5.676842 4.614652 2.144879 3.961727 3.989847 1.082045 3.406818 3.385898 2.155408 3.886239 3.801487 5.437930 4.887918 4.302883 3.433138 3.751725 0.000000 3.345284 3.448739 2.630264 4.361854 4.656338 5.676768 4.791612 4.614705 2.147921 4.958411 5.552034 3.408525 1.081760 3.386329 3.888579 2.154801 4.595645 6.760188 5.110672 5.975293 5.181537 5.963978 4.286519 0.000000 6.771538 5.571875 4.534583 4.992096 6.586138 2.421229 3.894626 2.673366 3.386191 5.346436 6.482233 2.150964 3.887942 2.154679 1.080979 3.416715 4.460746 7.933866 6.285911 5.707788 5.884855 6.210462 2.500124 4.969510 0.000000 5.478201 5.499764 4.547544 5.877200 6.854048 3.895824 2.424126 2.674516 3.385215 6.113569 7.545502 3.885482 2.150818 2.154660 3.416940 1.081049 5.144840 8.893301 6.449572 7.048762 7.052150 7.750993 4.967253 2.497073 4.302309 0.000000 4.679370 4.476185 5.085969 3.392361 5.810970 6.144050 6.416731 5.818135 4.675117 2.133894 6.437100 4.598487 4.976786 5.071032 4.807988 5.167688 1.094428 7.775293 2.498418 2.507264 6.683604 5.908990 4.809481 5.440817 5.169565 5.750614 0.000000 4.758106 3.909033 4.050477 2.712118 5.172721 4.984852 5.633217 4.779484 3.477745 2.159286 5.503926 3.028537 4.095229 3.888835 3.273130 4.277911 1.091971 6.954481 3.078391 2.505977 5.526706 4.964358 3.136112 4.824027 3.554414 5.100627 1.774080 0.000000 3.478219 3.321081 3.641181 2.750500 4.852568 5.395413 5.331928 4.792939 3.117151 2.162572 5.628379 3.385296 3.245214 3.791820 3.720532 3.588993 1.092679 7.030776 2.523498 3.078381 5.701602 5.367411 3.875939 3.668387 4.398496 4.203369 1.772894 1.776725 0.000000 6.309786 4.789146 5.017074 5.064334 3.355930 10.428991 11.002771 10.103631 6.205355 6.344614 2.133704 6.396025 7.399508 8.711930 7.735654 8.586783 7.479359 1.094036 6.657915 6.304433 2.505809 2.507461 5.672241 7.522142 8.141421 9.526308 8.390395 7.432534 7.724636 0.000000 5.328335 4.175266 4.950724 4.551215 2.659246 10.772542 11.137731 10.327980 6.250308 5.647584 2.156141 6.677776 7.316067 8.893560 8.054186 8.592358 6.969240 1.092735 5.691324 5.646611 3.076056 2.507068 6.096289 7.277539 8.586013 9.460535 7.778292 7.173546 7.203067 1.774346 0.000000 5.352152 4.195028 4.465219 5.009528 2.655724 10.450298 10.672567 9.926865 5.801876 6.331377 2.155774 6.367598 6.770183 8.479334 7.740759 8.077016 7.437391 1.092744 6.440177 6.563482 2.508219 3.075761 5.906425 6.651187 8.354476 8.897120 8.379461 7.572178 7.453510 1.774135 1.779186 0.000000 C10H14NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0325,2.0373,-1.2921;-1.9724,.383,-.2825;-.8901,-.7431,-.7978;-1.63,.4763,1.2784;-3.3085,-.4748,-.3769;5.1069,-.9002,1.0038;5.2958,.2795,-.7988;4.624,-.3507,.0154;.4747,-.6228,-.5946;-1.2668,1.6935,2.0154;-3.4905,-1.7516,.3372;1.0406,-1.2598,.5077;1.2469,.0897,-1.5098;3.1782,-.4507,-.2009;2.4098,-1.1754,.7099;2.6171,.1809,-1.3102;.2296,1.908,2.0009;-4.8925,-2.2283,.0463;-1.8066,2.5382,1.5845;-1.6422,1.5111,3.0222;-2.7361,-2.4509,-.0282;-3.333,-1.5685,1.402;.4056,-1.8029,1.1951;.7745,.5636,-2.3598;2.8748,-1.6565,1.5588;3.2401,.7308,-2.0016;.4652,2.7992,2.5909;.7519,1.055,2.4391;.5977,2.0625,.9838;-5.0603,-3.1795,.5602;-5.6318,-1.507,.4032;-5.0365,-2.3843,-1.0256; 0.6609529 0.1767143 0.1695557 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= 496 RedAO= T EigKep= 1.26D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1560.22571260672 -1560.22571261 1 1.555949865115e+03 -7.025675947354e+03 2.235133702539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246186420 LenY= 4245921710 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9901 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.22D-14 1.01D-09 XBig12= 2.62D+02 1.09D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.22D-14 1.01D-09 XBig12= 3.95D+01 1.71D+00. 96 vectors produced by pass 2 Test12= 3.22D-14 1.01D-09 XBig12= 3.01D-01 5.65D-02. 96 vectors produced by pass 3 Test12= 3.22D-14 1.01D-09 XBig12= 1.88D-03 4.23D-03. 96 vectors produced by pass 4 Test12= 3.22D-14 1.01D-09 XBig12= 9.35D-06 2.23D-04. 83 vectors produced by pass 5 Test12= 3.22D-14 1.01D-09 XBig12= 1.70D-08 9.54D-06. 41 vectors produced by pass 6 Test12= 3.22D-14 1.01D-09 XBig12= 2.39D-11 3.60D-07. 4 vectors produced by pass 7 Test12= 3.22D-14 1.01D-09 XBig12= 3.18D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 608 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.188 8.426 220.271 12.864 -41.401 236.076 327.195 12.695 258.330 13.537 -66.037 283.591 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT30007S 2024-05-16T21:41:51.000 -88.81843 -77.21662 -19.18091 -19.17475 -19.17469 -19.16668 -19.16623 -14.56936 -10.26948 -10.24701 -10.23577 -10.23477 -10.20991 -10.20975 -10.20032 -10.20028 -10.16331 -10.16210 -7.90648 -6.69636 -5.87105 -5.86309 -5.86285 -4.85883 -4.85845 -4.85653 -1.25092 -1.11606 -1.07519 -1.06423 -1.04809 -0.90146 -0.82226 -0.79021 -0.78426 -0.76700 -0.73914 -0.71321 -0.65821 -0.64846 -0.63627 -0.62390 -0.58685 -0.57818 -0.55459 -0.55274 -0.54107 -0.53389 -0.50366 -0.49150 -0.48615 -0.47894 -0.47067 -0.45557 -0.44676 -0.43705 -0.43053 -0.42077 -0.40079 -0.39413 -0.39165 -0.38631 -0.37938 -0.37523 -0.36074 -0.35289 -0.34082 -0.33802 -0.33734 -0.33508 -0.31833 -0.31591 -0.28689 -0.28114 -0.26064 -0.25768 -0.11313 -0.03942 -0.01749 -0.00174 0.00967 0.01146 0.02080 0.02502 0.02684 0.03307 0.03825 0.04076 0.04101 0.04402 0.05329 0.05689 0.05981 0.06546 0.06810 0.07346 0.07830 0.08131 0.08215 0.08600 0.08860 0.09440 0.09462 0.10521 0.10972 0.11548 0.11829 0.12172 0.12369 0.12567 0.12704 0.13166 0.13717 0.13988 0.14236 0.14323 0.14908 0.15280 0.15658 0.16080 0.16336 0.16498 0.17015 0.17756 0.18116 0.18378 0.18677 0.19060 0.19328 0.19469 0.20279 0.20660 0.20870 0.21102 0.21276 0.21696 0.22048 0.22381 0.22700 0.22842 0.23141 0.23979 0.24257 0.24767 0.25101 0.25854 0.25860 0.26080 0.26653 0.26752 0.27222 0.27649 0.28045 0.28451 0.28678 0.29016 0.29728 0.30398 0.30815 0.31227 0.31408 0.31806 0.31999 0.32377 0.32607 0.33558 0.33884 0.34238 0.34647 0.35338 0.35539 0.35907 0.36653 0.37268 0.37587 0.37946 0.38530 0.39445 0.39908 0.40843 0.41304 0.41545 0.42734 0.43747 0.44535 0.44999 0.45561 0.45972 0.47577 0.49389 0.50260 0.50325 0.51753 0.52105 0.53749 0.53939 0.54315 0.55234 0.55682 0.56812 0.57097 0.57793 0.58283 0.58653 0.59828 0.60156 0.61965 0.62779 0.63326 0.64188 0.64969 0.65313 0.65979 0.67151 0.67273 0.68832 0.69262 0.69610 0.70094 0.70462 0.71363 0.72057 0.72739 0.73233 0.73581 0.75046 0.75331 0.76344 0.77035 0.78432 0.80997 0.81207 0.82719 0.83931 0.84170 0.84769 0.85438 0.85804 0.86412 0.87477 0.88773 0.89069 0.89628 0.91244 0.92069 0.92883 0.93526 0.95278 0.96171 0.96377 0.98738 0.99182 1.00278 1.02625 1.02851 1.03531 1.03874 1.04714 1.06046 1.07453 1.08519 1.08601 1.09146 1.10493 1.12253 1.13304 1.14106 1.15228 1.16966 1.18618 1.19542 1.19845 1.20759 1.21439 1.23171 1.24322 1.25766 1.26339 1.26749 1.28161 1.29883 1.30363 1.32864 1.35342 1.36135 1.39703 1.42166 1.43923 1.46066 1.47167 1.48550 1.50151 1.50864 1.51424 1.53361 1.53518 1.54783 1.55353 1.55795 1.56687 1.57044 1.57111 1.58143 1.59352 1.61087 1.62140 1.62885 1.63270 1.64421 1.64594 1.65455 1.65513 1.66967 1.68151 1.69014 1.69304 1.72025 1.72986 1.74437 1.76007 1.76519 1.76608 1.77456 1.78311 1.80316 1.82348 1.83461 1.84717 1.85621 1.85713 1.87371 1.87875 1.89469 1.89996 1.91566 1.91841 1.93026 1.94282 1.96116 1.97418 1.99743 2.01790 2.02064 2.03801 2.04644 2.05340 2.06877 2.07415 2.08637 2.11317 2.12750 2.13428 2.17797 2.20242 2.20834 2.24174 2.25517 2.26768 2.28342 2.29208 2.30833 2.33334 2.34410 2.41473 2.41942 2.46222 2.47097 2.47355 2.47728 2.48934 2.50593 2.51289 2.52114 2.56021 2.58590 2.58822 2.60578 2.61739 2.62799 2.63180 2.64719 2.64927 2.66103 2.67251 2.68639 2.69940 2.71828 2.72078 2.75456 2.76333 2.76656 2.77478 2.77735 2.78805 2.78979 2.81604 2.81787 2.83815 2.84326 2.84659 2.84989 2.86371 2.86920 2.87939 2.88634 2.89355 2.92458 2.93661 2.94782 2.95754 2.96805 3.02892 3.05246 3.06853 3.08798 3.10088 3.11872 3.12729 3.19056 3.21218 3.26498 3.26631 3.28230 3.30920 3.31724 3.34864 3.36969 3.40738 3.44139 3.46978 3.49891 3.54245 3.61961 3.65026 3.67611 3.76372 3.80436 3.81333 3.81632 3.81745 3.82071 3.82831 3.83098 3.83946 3.95523 3.98005 3.99060 4.14481 4.14771 4.18006 4.22269 4.23670 4.51800 4.71512 4.82170 4.97340 5.00140 5.01826 5.05222 5.08445 5.09112 5.13243 5.15451 5.15953 5.18049 5.44963 5.47983 5.63346 5.74647 6.24208 7.24268 7.99333 13.93811 14.01493 14.04583 17.36709 17.37468 17.49730 23.57454 23.85223 23.85516 23.90657 23.93946 23.96853 23.98582 24.02843 24.09564 24.17387 35.38574 49.88158 49.89258 49.90365 49.94323 49.98713 163.36334 189.19286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.179492 -0.205361 -0.157017 -0.162555 0.008134 -0.085765 -0.080860 -0.151330 0.517973 -0.158396 -0.168933 0.104709 -0.732982 0.044114 -0.245934 0.092183 -0.395071 -0.622220 0.200126 0.186076 0.207803 0.206955 0.186557 0.196921 0.189946 0.190656 0.169169 0.169032 0.178001 0.168325 0.163952 0.165284 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S P O O O O O N C C C C C C C C C C -0.179492 -0.205361 -0.157017 -0.162555 0.008134 -0.085765 -0.080860 -0.151330 0.517973 0.227806 0.245825 0.291266 -0.536061 0.044114 -0.055988 0.282839 0.121131 -0.124659 0.00000 -1.92168505e+00 -1.13685380e+00 1.64368421e+00 3.15188310e+02 8.42570357e+00 2.20270743e+02 1.28640280e+01 -4.14005603e+01 2.36075822e+02 -5.7700 -0.0022 -0.0012 0.0011 8.8975 10.0444 21.4123 25.1684 30.8158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2811 25.0133 30.7203 38.6971 49.8213 58.7643 67.3685 93.5792 113.9469 126.3583 176.0978 187.0006 237.4733 253.6630 265.5594 270.3199 287.7937 310.0383 343.9775 380.9245 402.8805 420.1159 424.8307 441.6002 469.6477 513.9395 538.8358 576.6703 643.1815 648.7489 700.3266 739.5096 756.4366 764.4770 780.8421 814.3567 826.6115 830.9959 862.8802 875.1943 892.0115 942.0420 969.2082 975.7904 992.3938 1006.7131 1021.3100 1028.3054 1109.0892 1119.5906 1121.7110 1135.3746 1168.1287 1172.8418 1183.6381 1231.4087 1305.2807 1313.7918 1315.6450 1345.1355 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6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 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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 Parathion CONF134 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 514 A 496 A 496 788 514 76 76 1674.3982999846 32 32 32 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 -0.0351361839 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.939018 0.000000 3.046280 1.644684 0.000000 3.034152 1.600698 2.518890 0.000000 2.962498 1.590518 2.469408 2.542041 0.000000 8.054221 7.308751 6.263696 6.881565 8.538524 0.000000 7.552327 7.287340 6.269856 7.233328 8.647655 2.162564 0.000000 7.191691 6.643757 5.587451 6.433611 7.943136 1.229660 1.229442 0.000000 3.721357 2.664095 1.385055 3.024180 3.792362 4.908036 4.909090 4.202654 0.000000 3.412306 2.737799 3.740681 1.468559 3.820090 6.955205 7.279288 6.548319 3.899981 0.000000 4.374501 2.691647 3.011281 3.051393 1.474219 8.665180 9.089364 8.240825 4.226777 4.430580 0.000000 4.853241 3.521577 2.387207 3.277247 4.507072 4.112184 4.709906 3.729482 1.393176 4.039758 4.560969 0.000000 3.820327 3.457811 2.401455 4.024937 4.727972 4.711447 4.115296 3.731600 1.393394 4.617162 5.407861 2.435950 0.000000 5.876351 5.218258 4.122168 5.115256 6.489104 2.318024 2.318467 1.465291 2.737384 5.409904 6.815685 2.392853 2.394828 0.000000 5.836334 4.755718 3.653593 4.401255 5.862639 2.727036 3.566847 2.462745 2.398193 4.842764 5.940071 1.386553 2.807086 1.394672 0.000000 5.006529 4.707553 3.662854 4.982585 6.034395 3.566834 2.728899 2.463178 2.397476 5.332233 6.614517 2.804551 1.387689 1.394384 2.441973 0.000000 3.997211 3.519725 4.014264 2.455571 4.883628 5.715597 6.013122 5.324921 3.633347 1.511775 5.477212 3.594774 4.082465 4.370928 3.990889 4.432476 0.000000 5.307228 3.931127 4.351802 4.413267 2.400641 10.132577 10.526453 9.699984 5.638765 5.692412 1.509104 6.029352 6.744402 8.267833 7.407574 8.002434 6.867700 0.000000 2.928627 2.856278 4.157199 2.092003 3.896296 7.743182 7.824815 7.222266 4.465962 1.091144 4.774307 4.867404 4.989437 6.080234 5.686315 5.788460 2.171835 5.882911 0.000000 4.363750 3.507483 4.498781 2.027746 4.274810 7.445732 8.015871 7.195326 4.702720 1.089905 4.611989 4.604171 5.559376 6.121491 5.383560 6.219432 2.168934 5.779536 1.774544 0.000000 4.715565 2.945948 2.629968 3.391022 2.086722 8.061115 8.518234 7.653911 3.737896 4.848816 1.091697 3.996139 4.951120 6.245694 5.352655 6.101328 5.649082 2.169213 5.325051 5.118442 0.000000 4.685198 2.914906 3.389445 2.663969 2.088345 8.475714 9.094842 8.168195 4.402204 3.909745 1.091831 4.474819 5.674829 6.798106 5.797689 6.769080 5.013658 2.169130 4.385009 3.868789 1.783366 0.000000 5.184414 3.551997 2.602659 3.057088 4.246194 4.790984 5.676842 4.614652 2.144879 3.961727 3.989847 1.082045 3.406818 3.385898 2.155408 3.886239 3.801487 5.437930 4.887918 4.302883 3.433138 3.751725 0.000000 3.345284 3.448739 2.630264 4.361854 4.656338 5.676768 4.791612 4.614705 2.147921 4.958411 5.552034 3.408525 1.081760 3.386329 3.888579 2.154801 4.595645 6.760188 5.110672 5.975293 5.181537 5.963978 4.286519 0.000000 6.771538 5.571875 4.534583 4.992096 6.586138 2.421229 3.894626 2.673366 3.386191 5.346436 6.482233 2.150964 3.887942 2.154679 1.080979 3.416715 4.460746 7.933866 6.285911 5.707788 5.884855 6.210462 2.500124 4.969510 0.000000 5.478201 5.499764 4.547544 5.877200 6.854048 3.895824 2.424126 2.674516 3.385215 6.113569 7.545502 3.885482 2.150818 2.154660 3.416940 1.081049 5.144840 8.893301 6.449572 7.048762 7.052150 7.750993 4.967253 2.497073 4.302309 0.000000 4.679370 4.476185 5.085969 3.392361 5.810970 6.144050 6.416731 5.818135 4.675117 2.133894 6.437100 4.598487 4.976786 5.071032 4.807988 5.167688 1.094428 7.775293 2.498418 2.507264 6.683604 5.908990 4.809481 5.440817 5.169565 5.750614 0.000000 4.758106 3.909033 4.050477 2.712118 5.172721 4.984852 5.633217 4.779484 3.477745 2.159286 5.503926 3.028537 4.095229 3.888835 3.273130 4.277911 1.091971 6.954481 3.078391 2.505977 5.526706 4.964358 3.136112 4.824027 3.554414 5.100627 1.774080 0.000000 3.478219 3.321081 3.641181 2.750500 4.852568 5.395413 5.331928 4.792939 3.117151 2.162572 5.628379 3.385296 3.245214 3.791820 3.720532 3.588993 1.092679 7.030776 2.523498 3.078381 5.701602 5.367411 3.875939 3.668387 4.398496 4.203369 1.772894 1.776725 0.000000 6.309786 4.789146 5.017074 5.064334 3.355930 10.428991 11.002771 10.103631 6.205355 6.344614 2.133704 6.396025 7.399508 8.711930 7.735654 8.586783 7.479359 1.094036 6.657915 6.304433 2.505809 2.507461 5.672241 7.522142 8.141421 9.526308 8.390395 7.432534 7.724636 0.000000 5.328335 4.175266 4.950724 4.551215 2.659246 10.772542 11.137731 10.327980 6.250308 5.647584 2.156141 6.677776 7.316067 8.893560 8.054186 8.592358 6.969240 1.092735 5.691324 5.646611 3.076056 2.507068 6.096289 7.277539 8.586013 9.460535 7.778292 7.173546 7.203067 1.774346 0.000000 5.352152 4.195028 4.465219 5.009528 2.655724 10.450298 10.672567 9.926865 5.801876 6.331377 2.155774 6.367598 6.770183 8.479334 7.740759 8.077016 7.437391 1.092744 6.440177 6.563482 2.508219 3.075761 5.906425 6.651187 8.354476 8.897120 8.379461 7.572178 7.453510 1.774135 1.779186 0.000000 C10H14NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0325,2.0373,-1.2921;-1.9724,.383,-.2825;-.8901,-.7431,-.7978;-1.63,.4763,1.2784;-3.3085,-.4748,-.3769;5.1069,-.9002,1.0038;5.2958,.2795,-.7988;4.624,-.3507,.0154;.4747,-.6228,-.5946;-1.2668,1.6935,2.0154;-3.4905,-1.7516,.3372;1.0406,-1.2598,.5077;1.2469,.0897,-1.5098;3.1782,-.4507,-.2009;2.4098,-1.1754,.7099;2.6171,.1809,-1.3102;.2296,1.908,2.0009;-4.8925,-2.2283,.0463;-1.8066,2.5382,1.5845;-1.6422,1.5111,3.0222;-2.7361,-2.4509,-.0282;-3.333,-1.5685,1.402;.4056,-1.8029,1.1951;.7745,.5636,-2.3598;2.8748,-1.6565,1.5588;3.2401,.7308,-2.0016;.4652,2.7992,2.5909;.7519,1.055,2.4391;.5977,2.0625,.9838;-5.0603,-3.1795,.5602;-5.6318,-1.507,.4032;-5.0365,-2.3843,-1.0256; 0.6609529 0.1767143 0.1695557 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= 496 RedAO= T EigKep= 1.26D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1560.22571260672 -1560.22571261 1 1.555949865126e+03 -7.025675946789e+03 2.235133701963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246186420 LenY= 4245921710 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. PT389.700S 2024-05-16T21:42:09.000 -88.81843 -77.21662 -19.18091 -19.17475 -19.17469 -19.16668 -19.16623 -14.56936 -10.26948 -10.24701 -10.23577 -10.23477 -10.20991 -10.20975 -10.20032 -10.20028 -10.16331 -10.16210 -7.90648 -6.69636 -5.87105 -5.86309 -5.86285 -4.85883 -4.85845 -4.85653 -1.25092 -1.11606 -1.07519 -1.06423 -1.04809 -0.90146 -0.82226 -0.79021 -0.78426 -0.76700 -0.73914 -0.71321 -0.65821 -0.64846 -0.63627 -0.62390 -0.58685 -0.57818 -0.55459 -0.55274 -0.54107 -0.53389 -0.50366 -0.49150 -0.48615 -0.47894 -0.47067 -0.45557 -0.44676 -0.43705 -0.43053 -0.42077 -0.40079 -0.39413 -0.39165 -0.38631 -0.37938 -0.37523 -0.36074 -0.35289 -0.34082 -0.33802 -0.33734 -0.33508 -0.31833 -0.31591 -0.28689 -0.28114 -0.26064 -0.25768 -0.11313 -0.03942 -0.01749 -0.00174 0.00967 0.01146 0.02080 0.02502 0.02684 0.03307 0.03825 0.04076 0.04101 0.04402 0.05329 0.05689 0.05981 0.06546 0.06810 0.07346 0.07830 0.08131 0.08215 0.08600 0.08860 0.09440 0.09462 0.10521 0.10972 0.11548 0.11829 0.12172 0.12369 0.12567 0.12704 0.13166 0.13717 0.13988 0.14236 0.14323 0.14908 0.15280 0.15658 0.16080 0.16336 0.16498 0.17015 0.17756 0.18116 0.18378 0.18677 0.19060 0.19328 0.19469 0.20279 0.20660 0.20870 0.21102 0.21276 0.21696 0.22048 0.22381 0.22700 0.22842 0.23141 0.23979 0.24257 0.24767 0.25101 0.25854 0.25860 0.26080 0.26653 0.26752 0.27222 0.27649 0.28045 0.28451 0.28678 0.29016 0.29728 0.30398 0.30815 0.31227 0.31408 0.31806 0.31999 0.32377 0.32607 0.33558 0.33884 0.34238 0.34647 0.35338 0.35539 0.35907 0.36653 0.37268 0.37587 0.37946 0.38530 0.39445 0.39908 0.40843 0.41304 0.41545 0.42734 0.43747 0.44535 0.44999 0.45561 0.45972 0.47577 0.49389 0.50260 0.50325 0.51753 0.52105 0.53749 0.53939 0.54315 0.55234 0.55682 0.56812 0.57097 0.57793 0.58283 0.58653 0.59828 0.60156 0.61965 0.62779 0.63326 0.64188 0.64969 0.65313 0.65979 0.67151 0.67273 0.68832 0.69262 0.69610 0.70094 0.70462 0.71363 0.72057 0.72739 0.73233 0.73581 0.75046 0.75331 0.76344 0.77035 0.78432 0.80997 0.81207 0.82719 0.83931 0.84170 0.84769 0.85438 0.85804 0.86412 0.87477 0.88773 0.89069 0.89628 0.91244 0.92069 0.92883 0.93526 0.95278 0.96171 0.96377 0.98738 0.99182 1.00278 1.02625 1.02851 1.03531 1.03874 1.04714 1.06046 1.07453 1.08519 1.08601 1.09146 1.10493 1.12253 1.13304 1.14106 1.15228 1.16966 1.18618 1.19542 1.19845 1.20759 1.21439 1.23171 1.24322 1.25766 1.26339 1.26749 1.28161 1.29883 1.30363 1.32864 1.35342 1.36135 1.39703 1.42166 1.43923 1.46066 1.47167 1.48550 1.50151 1.50864 1.51424 1.53361 1.53518 1.54783 1.55353 1.55795 1.56687 1.57044 1.57111 1.58143 1.59352 1.61087 1.62140 1.62885 1.63270 1.64421 1.64594 1.65455 1.65513 1.66967 1.68151 1.69014 1.69304 1.72025 1.72986 1.74437 1.76007 1.76519 1.76608 1.77456 1.78311 1.80316 1.82348 1.83461 1.84717 1.85621 1.85713 1.87371 1.87875 1.89469 1.89996 1.91566 1.91841 1.93026 1.94282 1.96116 1.97418 1.99743 2.01790 2.02064 2.03801 2.04644 2.05340 2.06877 2.07415 2.08637 2.11317 2.12750 2.13428 2.17797 2.20242 2.20834 2.24174 2.25517 2.26768 2.28342 2.29208 2.30833 2.33334 2.34410 2.41473 2.41942 2.46222 2.47097 2.47355 2.47728 2.48934 2.50593 2.51289 2.52114 2.56021 2.58590 2.58822 2.60578 2.61739 2.62799 2.63180 2.64719 2.64927 2.66103 2.67251 2.68639 2.69940 2.71828 2.72078 2.75456 2.76333 2.76656 2.77478 2.77735 2.78805 2.78979 2.81604 2.81787 2.83815 2.84326 2.84659 2.84989 2.86371 2.86920 2.87939 2.88634 2.89355 2.92458 2.93661 2.94782 2.95754 2.96805 3.02892 3.05246 3.06853 3.08798 3.10088 3.11872 3.12729 3.19056 3.21218 3.26498 3.26631 3.28230 3.30920 3.31724 3.34864 3.36969 3.40738 3.44139 3.46978 3.49891 3.54245 3.61961 3.65026 3.67611 3.76372 3.80436 3.81333 3.81632 3.81745 3.82071 3.82831 3.83098 3.83946 3.95523 3.98005 3.99060 4.14481 4.14771 4.18006 4.22269 4.23670 4.51800 4.71512 4.82170 4.97340 5.00140 5.01826 5.05222 5.08445 5.09112 5.13243 5.15451 5.15953 5.18049 5.44963 5.47983 5.63346 5.74647 6.24208 7.24268 7.99333 13.93811 14.01493 14.04583 17.36709 17.37468 17.49730 23.57454 23.85223 23.85516 23.90657 23.93946 23.96853 23.98582 24.02843 24.09564 24.17387 35.38574 49.88158 49.89258 49.90365 49.94323 49.98713 163.36334 189.19286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.179492 -0.205361 -0.157017 -0.162555 0.008134 -0.085765 -0.080860 -0.151330 0.517973 -0.158396 -0.168933 0.104709 -0.732982 0.044114 -0.245934 0.092183 -0.395071 -0.622220 0.200126 0.186076 0.207803 0.206955 0.186557 0.196921 0.189946 0.190656 0.169169 0.169032 0.178001 0.168325 0.163952 0.165284 -0.00000 -4.8844 -2.8896 4.1778 7.0471 -162.3525 -116.2304 -116.1084 13.0905 -13.0046 4.4560 -30.7888 15.3334 15.4554 13.0905 -13.0046 4.4560 -283.2008 -23.9516 20.3550 -10.1215 -38.1757 17.6427 2.9436 6.0338 25.1277 -5.2317 -7860.3557 -1313.5152 -943.5780 234.7700 -148.7403 76.2475 21.7669 -51.3111 23.0103 -1224.4073 -1259.3857 -360.8177 50.9192 -32.5416 15.0912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Parathion CONF134 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1560.2257126 RMSD=2.532e-09 Dipole=-1.9998147,-0.201629,1.909737 Quadrupole=-20.2798414,13.1763575,7.1034839,-7.4269694,-14.5112685,-2.9594851 PG=C01 [X(C10H14N1O5P1S1)] 0 -2.1584077969 0.1982253534 -2.3854367029 0 -2.041486093 -0.340851263 -0.526534801 0 -0.7333900046 -1.248853876 -0.1149510191 0 -2.0005888064 0.8136803737 0.5814445373 0 -3.2010885333 -1.329788618 -0.0714827534 0 4.8039518281 1.1610339272 1.5476305036 0 5.1396022465 0.8981712514 -0.5724933837 0 4.431209687 0.8129247283 0.4287258141 0 0.5411963618 -0.7203781525 0.005546838 0 -1.9545790041 2.25920931 0.3265055638 0 -3.3214794508 -1.8397256959 1.3064840207 0 0.9870208807 -0.3437397103 1.2705860624 0 1.353385661 -0.6178310049 -1.1220073961 0 3.077137922 0.2725281082 0.2819661404 0 2.2712140658 0.1589116672 1.4145241699 0 2.638126274 -0.1116513329 -0.9845175611 0 -0.526571872 2.7454408018 0.2273206502 0 -4.5651474051 -2.6929567262 1.3582700336 0 -2.5249458389 2.4737315898 -0.5786222013 0 -2.4735072827 2.6919207773 1.1817057482 0 -2.420896151 -2.4142834966 1.5315077204 0 -3.384883388 -0.982365295 1.9795420552 0 0.3246108837 -0.4391098621 2.1208442381 0 0.9771049283 -0.9289861629 -2.0873051145 0 2.6416126847 0.4626021665 2.3835922301 0 3.2886097917 -0.0165743525 -1.8427120752 0 -0.5313860672 3.8294774537 0.0769422657 0 0.0266439708 2.5256462315 1.1427681525 0 -0.0088837437 2.2840123961 -0.6170905431 0 -4.6828931231 -3.0918546959 2.3701652298 0 -5.4525287494 -2.1044212268 1.1128110295 0 -4.491168213 -3.5321059022 0.6622492828 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H14NO5PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1584,.1982,-2.3854;-2.0415,-.3409,-.5265;-.7334,-1.2489,-.115;-2.0006,.8137,.5814;-3.2011,-1.3298,-.0715;4.804,1.161,1.5476;5.1396,.8982,-.5725;4.4312,.8129,.4287;.5412,-.7204,.0055;-1.9546,2.2592,.3265;-3.3215,-1.8397,1.3065;.987,-.3437,1.2706;1.3534,-.6178,-1.122;3.0771,.2725,.282;2.2712,.1589,1.4145;2.6381,-.1117,-.9845;-.5266,2.7454,.2273;-4.5651,-2.693,1.3583;-2.5249,2.4737,-.5786;-2.4735,2.6919,1.1817;-2.4209,-2.4143,1.5315;-3.3849,-.9824,1.9795;.3246,-.4391,2.1208;.9771,-.929,-2.0873;2.6416,.4626,2.3836;3.2886,-.0166,-1.8427;-.5314,3.8295,.0769;.0266,2.5256,1.1428;-.0089,2.284,-.6171;-4.6829,-3.0919,2.3702;-5.4525,-2.1044,1.1128;-4.4912,-3.5321,.6622; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF #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 Parathion CONF134 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 514 A 496 A 496 788 514 76 76 1674.3982999846 32 32 32 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 -0.0351361839 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.939018 0.000000 3.046280 1.644684 0.000000 3.034152 1.600698 2.518890 0.000000 2.962498 1.590518 2.469408 2.542041 0.000000 8.054221 7.308751 6.263696 6.881565 8.538524 0.000000 7.552327 7.287340 6.269856 7.233328 8.647655 2.162564 0.000000 7.191691 6.643757 5.587451 6.433611 7.943136 1.229660 1.229442 0.000000 3.721357 2.664095 1.385055 3.024180 3.792362 4.908036 4.909090 4.202654 0.000000 3.412306 2.737799 3.740681 1.468559 3.820090 6.955205 7.279288 6.548319 3.899981 0.000000 4.374501 2.691647 3.011281 3.051393 1.474219 8.665180 9.089364 8.240825 4.226777 4.430580 0.000000 4.853241 3.521577 2.387207 3.277247 4.507072 4.112184 4.709906 3.729482 1.393176 4.039758 4.560969 0.000000 3.820327 3.457811 2.401455 4.024937 4.727972 4.711447 4.115296 3.731600 1.393394 4.617162 5.407861 2.435950 0.000000 5.876351 5.218258 4.122168 5.115256 6.489104 2.318024 2.318467 1.465291 2.737384 5.409904 6.815685 2.392853 2.394828 0.000000 5.836334 4.755718 3.653593 4.401255 5.862639 2.727036 3.566847 2.462745 2.398193 4.842764 5.940071 1.386553 2.807086 1.394672 0.000000 5.006529 4.707553 3.662854 4.982585 6.034395 3.566834 2.728899 2.463178 2.397476 5.332233 6.614517 2.804551 1.387689 1.394384 2.441973 0.000000 3.997211 3.519725 4.014264 2.455571 4.883628 5.715597 6.013122 5.324921 3.633347 1.511775 5.477212 3.594774 4.082465 4.370928 3.990889 4.432476 0.000000 5.307228 3.931127 4.351802 4.413267 2.400641 10.132577 10.526453 9.699984 5.638765 5.692412 1.509104 6.029352 6.744402 8.267833 7.407574 8.002434 6.867700 0.000000 2.928627 2.856278 4.157199 2.092003 3.896296 7.743182 7.824815 7.222266 4.465962 1.091144 4.774307 4.867404 4.989437 6.080234 5.686315 5.788460 2.171835 5.882911 0.000000 4.363750 3.507483 4.498781 2.027746 4.274810 7.445732 8.015871 7.195326 4.702720 1.089905 4.611989 4.604171 5.559376 6.121491 5.383560 6.219432 2.168934 5.779536 1.774544 0.000000 4.715565 2.945948 2.629968 3.391022 2.086722 8.061115 8.518234 7.653911 3.737896 4.848816 1.091697 3.996139 4.951120 6.245694 5.352655 6.101328 5.649082 2.169213 5.325051 5.118442 0.000000 4.685198 2.914906 3.389445 2.663969 2.088345 8.475714 9.094842 8.168195 4.402204 3.909745 1.091831 4.474819 5.674829 6.798106 5.797689 6.769080 5.013658 2.169130 4.385009 3.868789 1.783366 0.000000 5.184414 3.551997 2.602659 3.057088 4.246194 4.790984 5.676842 4.614652 2.144879 3.961727 3.989847 1.082045 3.406818 3.385898 2.155408 3.886239 3.801487 5.437930 4.887918 4.302883 3.433138 3.751725 0.000000 3.345284 3.448739 2.630264 4.361854 4.656338 5.676768 4.791612 4.614705 2.147921 4.958411 5.552034 3.408525 1.081760 3.386329 3.888579 2.154801 4.595645 6.760188 5.110672 5.975293 5.181537 5.963978 4.286519 0.000000 6.771538 5.571875 4.534583 4.992096 6.586138 2.421229 3.894626 2.673366 3.386191 5.346436 6.482233 2.150964 3.887942 2.154679 1.080979 3.416715 4.460746 7.933866 6.285911 5.707788 5.884855 6.210462 2.500124 4.969510 0.000000 5.478201 5.499764 4.547544 5.877200 6.854048 3.895824 2.424126 2.674516 3.385215 6.113569 7.545502 3.885482 2.150818 2.154660 3.416940 1.081049 5.144840 8.893301 6.449572 7.048762 7.052150 7.750993 4.967253 2.497073 4.302309 0.000000 4.679370 4.476185 5.085969 3.392361 5.810970 6.144050 6.416731 5.818135 4.675117 2.133894 6.437100 4.598487 4.976786 5.071032 4.807988 5.167688 1.094428 7.775293 2.498418 2.507264 6.683604 5.908990 4.809481 5.440817 5.169565 5.750614 0.000000 4.758106 3.909033 4.050477 2.712118 5.172721 4.984852 5.633217 4.779484 3.477745 2.159286 5.503926 3.028537 4.095229 3.888835 3.273130 4.277911 1.091971 6.954481 3.078391 2.505977 5.526706 4.964358 3.136112 4.824027 3.554414 5.100627 1.774080 0.000000 3.478219 3.321081 3.641181 2.750500 4.852568 5.395413 5.331928 4.792939 3.117151 2.162572 5.628379 3.385296 3.245214 3.791820 3.720532 3.588993 1.092679 7.030776 2.523498 3.078381 5.701602 5.367411 3.875939 3.668387 4.398496 4.203369 1.772894 1.776725 0.000000 6.309786 4.789146 5.017074 5.064334 3.355930 10.428991 11.002771 10.103631 6.205355 6.344614 2.133704 6.396025 7.399508 8.711930 7.735654 8.586783 7.479359 1.094036 6.657915 6.304433 2.505809 2.507461 5.672241 7.522142 8.141421 9.526308 8.390395 7.432534 7.724636 0.000000 5.328335 4.175266 4.950724 4.551215 2.659246 10.772542 11.137731 10.327980 6.250308 5.647584 2.156141 6.677776 7.316067 8.893560 8.054186 8.592358 6.969240 1.092735 5.691324 5.646611 3.076056 2.507068 6.096289 7.277539 8.586013 9.460535 7.778292 7.173546 7.203067 1.774346 0.000000 5.352152 4.195028 4.465219 5.009528 2.655724 10.450298 10.672567 9.926865 5.801876 6.331377 2.155774 6.367598 6.770183 8.479334 7.740759 8.077016 7.437391 1.092744 6.440177 6.563482 2.508219 3.075761 5.906425 6.651187 8.354476 8.897120 8.379461 7.572178 7.453510 1.774135 1.779186 0.000000 C10H14NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0325,2.0373,-1.2921;-1.9724,.383,-.2825;-.8901,-.7431,-.7978;-1.63,.4763,1.2784;-3.3085,-.4748,-.3769;5.1069,-.9002,1.0038;5.2958,.2795,-.7988;4.624,-.3507,.0154;.4747,-.6228,-.5946;-1.2668,1.6935,2.0154;-3.4905,-1.7516,.3372;1.0406,-1.2598,.5077;1.2469,.0897,-1.5098;3.1782,-.4507,-.2009;2.4098,-1.1754,.7099;2.6171,.1809,-1.3102;.2296,1.908,2.0009;-4.8925,-2.2283,.0463;-1.8066,2.5382,1.5845;-1.6422,1.5111,3.0222;-2.7361,-2.4509,-.0282;-3.333,-1.5685,1.402;.4056,-1.8029,1.1951;.7745,.5636,-2.3598;2.8748,-1.6565,1.5588;3.2401,.7308,-2.0016;.4652,2.7992,2.5909;.7519,1.055,2.4391;.5977,2.0625,.9838;-5.0603,-3.1795,.5602;-5.6318,-1.507,.4032;-5.0365,-2.3843,-1.0256; 0.6609529 0.1767143 0.1695557 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= 496 RedAO= T EigKep= 1.26D-06 NBF= 496 NBsUse= 496 1.00D-06 EigRej= -1.00D+00 NBFU= 496 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= 507 507 507 507 507 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1560.22571260672 -1560.22571261 1 1.555949865126e+03 -7.025675946789e+03 2.235133701963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246186420 LenY= 4245921710 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4541 358.94 0.0148 0.000 76 77 0.69883 -1560.09877547 2 Singlet-A 3.5408 350.15 0.0009 0.000 75 77 0.69904 3 Singlet-A 3.8066 325.71 0.0000 0.000 71 77 0.29075 72 77 0.63382 4 Singlet-A 3.9930 310.51 0.0184 0.000 73 77 0.69135 74 78 -0.10338 5 Singlet-A 4.0858 303.45 0.3852 0.000 74 77 0.69670 6 Singlet-A 4.4465 278.83 0.0004 0.000 67 77 -0.12571 68 77 0.68558 7 Singlet-A 5.0696 244.56 0.0005 0.000 71 77 0.63184 72 77 -0.29689 8 Singlet-A 5.2989 233.98 0.0173 0.000 76 78 0.70303 9 Singlet-A 5.4003 229.59 0.0280 0.000 75 78 0.70426 10 Singlet-A 5.5346 224.02 0.0002 0.000 66 77 -0.13715 67 77 0.25484 70 77 0.62923 PT10991.300S 2024-05-16T21:49:53.000 -88.81843 -77.21662 -19.18091 -19.17475 -19.17469 -19.16668 -19.16623 -14.56936 -10.26948 -10.24701 -10.23577 -10.23477 -10.20991 -10.20975 -10.20032 -10.20028 -10.16331 -10.16210 -7.90648 -6.69636 -5.87105 -5.86309 -5.86285 -4.85883 -4.85845 -4.85653 -1.25092 -1.11606 -1.07519 -1.06423 -1.04809 -0.90146 -0.82226 -0.79021 -0.78426 -0.76700 -0.73914 -0.71321 -0.65821 -0.64846 -0.63627 -0.62390 -0.58685 -0.57818 -0.55459 -0.55274 -0.54107 -0.53389 -0.50366 -0.49150 -0.48615 -0.47894 -0.47067 -0.45557 -0.44676 -0.43705 -0.43053 -0.42077 -0.40079 -0.39413 -0.39165 -0.38631 -0.37938 -0.37523 -0.36074 -0.35289 -0.34082 -0.33802 -0.33734 -0.33508 -0.31833 -0.31591 -0.28689 -0.28114 -0.26064 -0.25768 -0.11313 -0.03942 -0.01749 -0.00174 0.00967 0.01146 0.02080 0.02502 0.02684 0.03307 0.03825 0.04076 0.04101 0.04402 0.05329 0.05689 0.05981 0.06546 0.06810 0.07346 0.07830 0.08131 0.08215 0.08600 0.08860 0.09440 0.09462 0.10521 0.10972 0.11548 0.11829 0.12172 0.12369 0.12567 0.12704 0.13166 0.13717 0.13988 0.14236 0.14323 0.14908 0.15280 0.15658 0.16080 0.16336 0.16498 0.17015 0.17756 0.18116 0.18378 0.18677 0.19060 0.19328 0.19469 0.20279 0.20660 0.20870 0.21102 0.21276 0.21696 0.22048 0.22381 0.22700 0.22842 0.23141 0.23979 0.24257 0.24767 0.25101 0.25854 0.25860 0.26080 0.26653 0.26752 0.27222 0.27649 0.28045 0.28451 0.28678 0.29016 0.29728 0.30398 0.30815 0.31227 0.31408 0.31806 0.31999 0.32377 0.32607 0.33558 0.33884 0.34238 0.34647 0.35338 0.35539 0.35907 0.36653 0.37268 0.37587 0.37946 0.38530 0.39445 0.39908 0.40843 0.41304 0.41545 0.42734 0.43747 0.44535 0.44999 0.45561 0.45972 0.47577 0.49389 0.50260 0.50325 0.51753 0.52105 0.53749 0.53939 0.54315 0.55234 0.55682 0.56812 0.57097 0.57793 0.58283 0.58653 0.59828 0.60156 0.61965 0.62779 0.63326 0.64188 0.64969 0.65313 0.65979 0.67151 0.67273 0.68832 0.69262 0.69610 0.70094 0.70462 0.71363 0.72057 0.72739 0.73233 0.73581 0.75046 0.75331 0.76344 0.77035 0.78432 0.80997 0.81207 0.82719 0.83931 0.84170 0.84769 0.85438 0.85804 0.86412 0.87477 0.88773 0.89069 0.89628 0.91244 0.92069 0.92883 0.93526 0.95278 0.96171 0.96377 0.98738 0.99182 1.00278 1.02625 1.02851 1.03531 1.03874 1.04714 1.06046 1.07453 1.08519 1.08601 1.09146 1.10493 1.12253 1.13304 1.14106 1.15228 1.16966 1.18618 1.19542 1.19845 1.20759 1.21439 1.23171 1.24322 1.25766 1.26339 1.26749 1.28161 1.29883 1.30363 1.32864 1.35342 1.36135 1.39703 1.42166 1.43923 1.46066 1.47167 1.48550 1.50151 1.50864 1.51424 1.53361 1.53518 1.54783 1.55353 1.55795 1.56687 1.57044 1.57111 1.58143 1.59352 1.61087 1.62140 1.62885 1.63270 1.64421 1.64594 1.65455 1.65513 1.66967 1.68151 1.69014 1.69304 1.72025 1.72986 1.74437 1.76007 1.76519 1.76608 1.77456 1.78311 1.80316 1.82348 1.83461 1.84717 1.85621 1.85713 1.87371 1.87875 1.89469 1.89996 1.91566 1.91841 1.93026 1.94282 1.96116 1.97418 1.99743 2.01790 2.02064 2.03801 2.04644 2.05340 2.06877 2.07415 2.08637 2.11317 2.12750 2.13428 2.17797 2.20242 2.20834 2.24174 2.25517 2.26768 2.28342 2.29208 2.30833 2.33334 2.34410 2.41473 2.41942 2.46222 2.47097 2.47355 2.47728 2.48934 2.50593 2.51289 2.52114 2.56021 2.58590 2.58822 2.60578 2.61739 2.62799 2.63180 2.64719 2.64927 2.66103 2.67251 2.68639 2.69940 2.71828 2.72078 2.75456 2.76333 2.76656 2.77478 2.77735 2.78805 2.78979 2.81604 2.81787 2.83815 2.84326 2.84659 2.84989 2.86371 2.86920 2.87939 2.88634 2.89355 2.92458 2.93661 2.94782 2.95754 2.96805 3.02892 3.05246 3.06853 3.08798 3.10088 3.11872 3.12729 3.19056 3.21218 3.26498 3.26631 3.28230 3.30920 3.31724 3.34864 3.36969 3.40738 3.44139 3.46978 3.49891 3.54245 3.61961 3.65026 3.67611 3.76372 3.80436 3.81333 3.81632 3.81745 3.82071 3.82831 3.83098 3.83946 3.95523 3.98005 3.99060 4.14481 4.14771 4.18006 4.22269 4.23670 4.51800 4.71512 4.82170 4.97340 5.00140 5.01826 5.05222 5.08445 5.09112 5.13243 5.15451 5.15953 5.18049 5.44963 5.47983 5.63346 5.74647 6.24208 7.24268 7.99333 13.93811 14.01493 14.04583 17.36709 17.37468 17.49730 23.57454 23.85223 23.85516 23.90657 23.93946 23.96853 23.98582 24.02843 24.09564 24.17387 35.38574 49.88158 49.89258 49.90365 49.94323 49.98713 163.36334 189.19286 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.179492 -0.205361 -0.157017 -0.162555 0.008134 -0.085765 -0.080860 -0.151330 0.517973 -0.158396 -0.168933 0.104709 -0.732982 0.044114 -0.245934 0.092183 -0.395071 -0.622220 0.200126 0.186076 0.207803 0.206955 0.186557 0.196921 0.189946 0.190656 0.169169 0.169032 0.178001 0.168325 0.163952 0.165284 -0.00000 -4.8844 -2.8896 4.1778 7.0471 -162.3525 -116.2304 -116.1084 13.0905 -13.0046 4.4560 -30.7888 15.3334 15.4554 13.0905 -13.0046 4.4560 -283.2008 -23.9516 20.3550 -10.1215 -38.1757 17.6427 2.9436 6.0338 25.1277 -5.2317 -7860.3557 -1313.5152 -943.5780 234.7700 -148.7403 76.2475 21.7669 -51.3111 23.0103 -1224.4073 -1259.3857 -360.8177 50.9192 -32.5416 15.0912 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Parathion CONF134 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1560.2257126 RMSD=2.642e-09 PG=C01 [X(C10H14N1O5P1S1)] 0 -2.1584077969 0.1982253534 -2.3854367029 0 -2.041486093 -0.340851263 -0.526534801 0 -0.7333900046 -1.248853876 -0.1149510191 0 -2.0005888064 0.8136803737 0.5814445373 0 -3.2010885333 -1.329788618 -0.0714827534 0 4.8039518281 1.1610339272 1.5476305036 0 5.1396022465 0.8981712514 -0.5724933837 0 4.431209687 0.8129247283 0.4287258141 0 0.5411963618 -0.7203781525 0.005546838 0 -1.9545790041 2.25920931 0.3265055638 0 -3.3214794508 -1.8397256959 1.3064840207 0 0.9870208807 -0.3437397103 1.2705860624 0 1.353385661 -0.6178310049 -1.1220073961 0 3.077137922 0.2725281082 0.2819661404 0 2.2712140658 0.1589116672 1.4145241699 0 2.638126274 -0.1116513329 -0.9845175611 0 -0.526571872 2.7454408018 0.2273206502 0 -4.5651474051 -2.6929567262 1.3582700336 0 -2.5249458389 2.4737315898 -0.5786222013 0 -2.4735072827 2.6919207773 1.1817057482 0 -2.420896151 -2.4142834966 1.5315077204 0 -3.384883388 -0.982365295 1.9795420552 0 0.3246108837 -0.4391098621 2.1208442381 0 0.9771049283 -0.9289861629 -2.0873051145 0 2.6416126847 0.4626021665 2.3835922301 0 3.2886097917 -0.0165743525 -1.8427120752 0 -0.5313860672 3.8294774537 0.0769422657 0 0.0266439708 2.5256462315 1.1427681525 0 -0.0088837437 2.2840123961 -0.6170905431 0 -4.6828931231 -3.0918546959 2.3701652298 0 -5.4525287494 -2.1044212268 1.1128110295 0 -4.491168213 -3.5321059022 0.6622492828 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C10H14NO5PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1584,.1982,-2.3854;-2.0415,-.3409,-.5265;-.7334,-1.2489,-.115;-2.0006,.8137,.5814;-3.2011,-1.3298,-.0715;4.804,1.161,1.5476;5.1396,.8982,-.5725;4.4312,.8129,.4287;.5412,-.7204,.0055;-1.9546,2.2592,.3265;-3.3215,-1.8397,1.3065;.987,-.3437,1.2706;1.3534,-.6178,-1.122;3.0771,.2725,.282;2.2712,.1589,1.4145;2.6381,-.1117,-.9845;-.5266,2.7454,.2273;-4.5651,-2.693,1.3583;-2.5249,2.4737,-.5786;-2.4735,2.6919,1.1817;-2.4209,-2.4143,1.5315;-3.3849,-.9824,1.9795;.3246,-.4391,2.1208;.9771,-.929,-2.0873;2.6416,.4626,2.3836;3.2886,-.0166,-1.8427;-.5314,3.8295,.0769;.0266,2.5256,1.1428;-.0089,2.284,-.6171;-4.6829,-3.0919,2.3702;-5.4525,-2.1044,1.1128;-4.4912,-3.5321,.6622; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/octanol/CONF #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 Parathion CONF134 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 952 A 844 A 844 1226 952 76 76 1674.3982999846 32 32 32 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 -0.0351361839 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.939018 0.000000 3.046280 1.644684 0.000000 3.034152 1.600698 2.518890 0.000000 2.962498 1.590518 2.469408 2.542041 0.000000 8.054221 7.308751 6.263696 6.881565 8.538524 0.000000 7.552327 7.287340 6.269856 7.233328 8.647655 2.162564 0.000000 7.191691 6.643757 5.587451 6.433611 7.943136 1.229660 1.229442 0.000000 3.721357 2.664095 1.385055 3.024180 3.792362 4.908036 4.909090 4.202654 0.000000 3.412306 2.737799 3.740681 1.468559 3.820090 6.955205 7.279288 6.548319 3.899981 0.000000 4.374501 2.691647 3.011281 3.051393 1.474219 8.665180 9.089364 8.240825 4.226777 4.430580 0.000000 4.853241 3.521577 2.387207 3.277247 4.507072 4.112184 4.709906 3.729482 1.393176 4.039758 4.560969 0.000000 3.820327 3.457811 2.401455 4.024937 4.727972 4.711447 4.115296 3.731600 1.393394 4.617162 5.407861 2.435950 0.000000 5.876351 5.218258 4.122168 5.115256 6.489104 2.318024 2.318467 1.465291 2.737384 5.409904 6.815685 2.392853 2.394828 0.000000 5.836334 4.755718 3.653593 4.401255 5.862639 2.727036 3.566847 2.462745 2.398193 4.842764 5.940071 1.386553 2.807086 1.394672 0.000000 5.006529 4.707553 3.662854 4.982585 6.034395 3.566834 2.728899 2.463178 2.397476 5.332233 6.614517 2.804551 1.387689 1.394384 2.441973 0.000000 3.997211 3.519725 4.014264 2.455571 4.883628 5.715597 6.013122 5.324921 3.633347 1.511775 5.477212 3.594774 4.082465 4.370928 3.990889 4.432476 0.000000 5.307228 3.931127 4.351802 4.413267 2.400641 10.132577 10.526453 9.699984 5.638765 5.692412 1.509104 6.029352 6.744402 8.267833 7.407574 8.002434 6.867700 0.000000 2.928627 2.856278 4.157199 2.092003 3.896296 7.743182 7.824815 7.222266 4.465962 1.091144 4.774307 4.867404 4.989437 6.080234 5.686315 5.788460 2.171835 5.882911 0.000000 4.363750 3.507483 4.498781 2.027746 4.274810 7.445732 8.015871 7.195326 4.702720 1.089905 4.611989 4.604171 5.559376 6.121491 5.383560 6.219432 2.168934 5.779536 1.774544 0.000000 4.715565 2.945948 2.629968 3.391022 2.086722 8.061115 8.518234 7.653911 3.737896 4.848816 1.091697 3.996139 4.951120 6.245694 5.352655 6.101328 5.649082 2.169213 5.325051 5.118442 0.000000 4.685198 2.914906 3.389445 2.663969 2.088345 8.475714 9.094842 8.168195 4.402204 3.909745 1.091831 4.474819 5.674829 6.798106 5.797689 6.769080 5.013658 2.169130 4.385009 3.868789 1.783366 0.000000 5.184414 3.551997 2.602659 3.057088 4.246194 4.790984 5.676842 4.614652 2.144879 3.961727 3.989847 1.082045 3.406818 3.385898 2.155408 3.886239 3.801487 5.437930 4.887918 4.302883 3.433138 3.751725 0.000000 3.345284 3.448739 2.630264 4.361854 4.656338 5.676768 4.791612 4.614705 2.147921 4.958411 5.552034 3.408525 1.081760 3.386329 3.888579 2.154801 4.595645 6.760188 5.110672 5.975293 5.181537 5.963978 4.286519 0.000000 6.771538 5.571875 4.534583 4.992096 6.586138 2.421229 3.894626 2.673366 3.386191 5.346436 6.482233 2.150964 3.887942 2.154679 1.080979 3.416715 4.460746 7.933866 6.285911 5.707788 5.884855 6.210462 2.500124 4.969510 0.000000 5.478201 5.499764 4.547544 5.877200 6.854048 3.895824 2.424126 2.674516 3.385215 6.113569 7.545502 3.885482 2.150818 2.154660 3.416940 1.081049 5.144840 8.893301 6.449572 7.048762 7.052150 7.750993 4.967253 2.497073 4.302309 0.000000 4.679370 4.476185 5.085969 3.392361 5.810970 6.144050 6.416731 5.818135 4.675117 2.133894 6.437100 4.598487 4.976786 5.071032 4.807988 5.167688 1.094428 7.775293 2.498418 2.507264 6.683604 5.908990 4.809481 5.440817 5.169565 5.750614 0.000000 4.758106 3.909033 4.050477 2.712118 5.172721 4.984852 5.633217 4.779484 3.477745 2.159286 5.503926 3.028537 4.095229 3.888835 3.273130 4.277911 1.091971 6.954481 3.078391 2.505977 5.526706 4.964358 3.136112 4.824027 3.554414 5.100627 1.774080 0.000000 3.478219 3.321081 3.641181 2.750500 4.852568 5.395413 5.331928 4.792939 3.117151 2.162572 5.628379 3.385296 3.245214 3.791820 3.720532 3.588993 1.092679 7.030776 2.523498 3.078381 5.701602 5.367411 3.875939 3.668387 4.398496 4.203369 1.772894 1.776725 0.000000 6.309786 4.789146 5.017074 5.064334 3.355930 10.428991 11.002771 10.103631 6.205355 6.344614 2.133704 6.396025 7.399508 8.711930 7.735654 8.586783 7.479359 1.094036 6.657915 6.304433 2.505809 2.507461 5.672241 7.522142 8.141421 9.526308 8.390395 7.432534 7.724636 0.000000 5.328335 4.175266 4.950724 4.551215 2.659246 10.772542 11.137731 10.327980 6.250308 5.647584 2.156141 6.677776 7.316067 8.893560 8.054186 8.592358 6.969240 1.092735 5.691324 5.646611 3.076056 2.507068 6.096289 7.277539 8.586013 9.460535 7.778292 7.173546 7.203067 1.774346 0.000000 5.352152 4.195028 4.465219 5.009528 2.655724 10.450298 10.672567 9.926865 5.801876 6.331377 2.155774 6.367598 6.770183 8.479334 7.740759 8.077016 7.437391 1.092744 6.440177 6.563482 2.508219 3.075761 5.906425 6.651187 8.354476 8.897120 8.379461 7.572178 7.453510 1.774135 1.779186 0.000000 C10H14NO5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.14946099999986 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;8;3;4;5;6;7;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32/rA:32nS0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0325,2.0373,-1.2921;-1.9724,.383,-.2825;-.8901,-.7431,-.7978;-1.63,.4763,1.2784;-3.3085,-.4748,-.3769;5.1069,-.9002,1.0038;5.2958,.2795,-.7988;4.624,-.3507,.0154;.4747,-.6228,-.5946;-1.2668,1.6935,2.0154;-3.4905,-1.7516,.3372;1.0406,-1.2598,.5077;1.2469,.0897,-1.5098;3.1782,-.4507,-.2009;2.4098,-1.1754,.7099;2.6171,.1809,-1.3102;.2296,1.908,2.0009;-4.8925,-2.2283,.0463;-1.8066,2.5382,1.5845;-1.6422,1.5111,3.0222;-2.7361,-2.4509,-.0282;-3.333,-1.5685,1.402;.4056,-1.8029,1.1951;.7745,.5636,-2.3598;2.8748,-1.6565,1.5588;3.2401,.7308,-2.0016;.4652,2.7992,2.5909;.7519,1.055,2.4391;.5977,2.0625,.9838;-5.0603,-3.1795,.5602;-5.6318,-1.507,.4032;-5.0365,-2.3843,-1.0256; 0.6609529 0.1767143 0.1695557 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= 844 RedAO= T EigKep= 1.19D-06 NBF= 844 NBsUse= 842 1.00D-06 EigRej= 9.94D-07 NBFU= 842 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= 933 933 933 933 933 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -1560.22958798998 -1560.31923732939 -0.089649339413 -1560.31686705267 0.002370276723 -1560.32156849690 -0.004701444229 -1560.32161620372 -0.000047706820 -1560.32162469318 -0.000008489461 -1560.32162565345 -0.000000960265 -1560.32162569317 -0.000000039724 -1560.32162570702 -0.000000013848 -1560.32162570747 -0.000000000451 -1560.32162570747 -0.000000000002 -1560.32162570753 -0.000000000064 -1560.32162571 12 1.555558049351e+03 -7.026104784582e+03 2.235858442429e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244888648 LenY= 4243981392 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. PT13464.400S 2024-05-16T21:59:19.000 -88.81494 -77.20051 -19.17861 -19.17296 -19.17291 -19.16448 -19.16380 -14.56641 -10.26647 -10.24390 -10.23294 -10.23253 -10.20737 -10.20726 -10.19759 -10.19745 -10.16182 -10.16028 -7.90247 -6.67634 -5.86602 -5.85972 -5.85951 -4.83936 -4.83878 -4.83672 -1.24444 -1.10785 -1.06949 -1.05792 -1.04177 -0.89785 -0.81794 -0.78539 -0.78148 -0.76458 -0.73306 -0.70853 -0.65415 -0.64554 -0.63360 -0.62045 -0.58381 -0.57547 -0.55161 -0.54861 -0.53897 -0.52978 -0.50068 -0.48946 -0.48402 -0.47711 -0.46862 -0.45321 -0.44419 -0.43480 -0.42851 -0.41877 -0.39887 -0.39323 -0.39002 -0.38552 -0.37824 -0.37306 -0.35929 -0.35081 -0.33906 -0.33625 -0.33575 -0.33361 -0.31710 -0.31449 -0.28567 -0.27935 -0.25931 -0.25644 -0.11055 -0.03877 -0.01532 -0.00181 0.00925 0.01081 0.01967 0.02435 0.02567 0.03280 0.03625 0.03956 0.04005 0.04349 0.05211 0.05567 0.05793 0.06389 0.06725 0.07178 0.07684 0.07883 0.08141 0.08459 0.08659 0.09198 0.09396 0.10491 0.10761 0.11349 0.11587 0.11984 0.12227 0.12369 0.12534 0.12928 0.13357 0.13710 0.14007 0.14127 0.14538 0.14993 0.15533 0.15642 0.15995 0.16267 0.16694 0.17231 0.17667 0.18148 0.18345 0.18581 0.18775 0.19066 0.19641 0.19962 0.20183 0.20491 0.20559 0.20898 0.21166 0.21670 0.22113 0.22325 0.22565 0.23009 0.23511 0.23818 0.24325 0.24905 0.25082 0.25210 0.25682 0.26126 0.26350 0.26605 0.27209 0.27430 0.27656 0.28143 0.28242 0.28583 0.29431 0.29563 0.29752 0.30239 0.30775 0.31077 0.31328 0.31519 0.31911 0.32344 0.32765 0.33086 0.33402 0.33530 0.34023 0.34843 0.35086 0.35097 0.35412 0.35675 0.35982 0.37047 0.37274 0.37741 0.38716 0.39178 0.39288 0.39453 0.39874 0.41255 0.41466 0.42101 0.42300 0.42642 0.43058 0.43386 0.43922 0.44404 0.44847 0.44928 0.46145 0.46208 0.46889 0.47256 0.47364 0.47780 0.48470 0.49352 0.50174 0.50690 0.50851 0.51243 0.51913 0.51982 0.52597 0.53926 0.54234 0.54357 0.54730 0.55051 0.56082 0.56319 0.56647 0.57605 0.57990 0.58453 0.58782 0.59317 0.59802 0.60051 0.60660 0.60905 0.61108 0.61413 0.62526 0.62871 0.63191 0.63618 0.64262 0.65078 0.65665 0.66433 0.66958 0.67982 0.68325 0.68509 0.69554 0.69646 0.70195 0.70774 0.71166 0.71778 0.72176 0.72994 0.73091 0.73941 0.74598 0.75053 0.75313 0.75556 0.76793 0.77238 0.77875 0.79342 0.80597 0.81294 0.82208 0.82424 0.82853 0.83417 0.83574 0.84680 0.85065 0.86056 0.87054 0.87821 0.88486 0.88916 0.89342 0.89420 0.90365 0.91183 0.91769 0.92332 0.92867 0.93760 0.94611 0.94953 0.95907 0.96168 0.96959 0.98375 0.98777 0.99580 1.00305 1.01015 1.01205 1.01959 1.02169 1.03062 1.03483 1.03845 1.04649 1.05016 1.05470 1.05908 1.06074 1.07183 1.07809 1.08579 1.09028 1.09390 1.09607 1.10721 1.11043 1.11807 1.12133 1.12855 1.12949 1.13173 1.13680 1.14303 1.14825 1.15905 1.16433 1.16568 1.17170 1.17688 1.18252 1.18746 1.18988 1.19731 1.20821 1.21328 1.22056 1.22740 1.23084 1.23433 1.24041 1.24321 1.24851 1.25651 1.26060 1.26176 1.26839 1.27147 1.27531 1.28734 1.29368 1.29642 1.30196 1.30875 1.31542 1.31751 1.31928 1.33007 1.33685 1.33974 1.34048 1.35760 1.36020 1.36263 1.36481 1.37818 1.38053 1.39132 1.39650 1.40218 1.40537 1.41350 1.41524 1.42018 1.42442 1.43639 1.44223 1.44661 1.45636 1.46495 1.46871 1.47784 1.48318 1.49367 1.50143 1.50360 1.51285 1.51609 1.53311 1.54196 1.54661 1.55063 1.57341 1.57887 1.58275 1.59923 1.60405 1.61208 1.62251 1.62746 1.63018 1.64278 1.65259 1.65803 1.67030 1.68435 1.68667 1.69065 1.70142 1.70510 1.71353 1.72470 1.73318 1.73528 1.74519 1.75520 1.75940 1.78831 1.79843 1.81760 1.82790 1.85122 1.85978 1.86771 1.88181 1.89069 1.89618 1.91544 1.93044 1.93325 1.94716 1.95916 1.97312 1.98335 1.99325 2.00146 2.00667 2.01733 2.02626 2.03056 2.03865 2.05010 2.05541 2.06845 2.09266 2.09355 2.09827 2.11733 2.12596 2.15022 2.15474 2.16729 2.17259 2.18678 2.18919 2.20224 2.21265 2.23203 2.24469 2.25432 2.27870 2.29019 2.29951 2.30461 2.31460 2.32657 2.33387 2.34287 2.35456 2.36423 2.37359 2.40754 2.43208 2.44923 2.46209 2.47029 2.48739 2.49461 2.50890 2.52832 2.54007 2.55945 2.58279 2.58887 2.63780 2.64875 2.66660 2.67862 2.68593 2.69827 2.70802 2.72202 2.73974 2.75232 2.77107 2.80445 2.80826 2.81017 2.83190 2.85150 2.85928 2.87750 2.87865 2.88625 2.88811 2.90880 2.91265 2.92169 2.92996 2.94533 2.95632 2.96550 2.99002 3.00065 3.00900 3.01755 3.03023 3.03126 3.05065 3.06000 3.08278 3.08675 3.09942 3.10845 3.11069 3.13682 3.13997 3.16074 3.17278 3.17520 3.17866 3.18242 3.20239 3.21805 3.22271 3.24229 3.25159 3.26505 3.27067 3.27805 3.28512 3.29230 3.30230 3.31071 3.32213 3.33100 3.33754 3.36009 3.36347 3.36790 3.37609 3.38683 3.38934 3.39629 3.41152 3.41825 3.42476 3.43274 3.43571 3.47612 3.49561 3.52165 3.53254 3.53498 3.54905 3.56373 3.56503 3.58394 3.59192 3.59800 3.62383 3.62933 3.63188 3.64522 3.65031 3.65193 3.66200 3.66757 3.67468 3.68996 3.69688 3.71178 3.72071 3.73567 3.75599 3.79827 3.82137 3.82674 3.83272 3.84553 3.85452 3.86280 3.87003 3.87859 3.91076 3.92227 3.93650 3.94417 3.96330 3.98561 3.99168 4.03905 4.06521 4.08519 4.08925 4.09474 4.11081 4.14158 4.14923 4.17186 4.19028 4.20434 4.21151 4.23210 4.24855 4.25651 4.26181 4.26677 4.29737 4.30003 4.30750 4.31350 4.31566 4.32157 4.32779 4.33587 4.35949 4.37117 4.37527 4.38026 4.38977 4.39223 4.40149 4.42377 4.43257 4.43990 4.45245 4.48061 4.48585 4.50064 4.52403 4.52859 4.54439 4.54621 4.55448 4.55896 4.57460 4.61121 4.61507 4.62108 4.62389 4.64019 4.67650 4.67998 4.69024 4.71384 4.72473 4.72827 4.75024 4.75613 4.78440 4.78793 4.80609 4.82761 4.83386 4.84815 4.86655 4.89560 4.97882 5.01168 5.02077 5.03094 5.03878 5.07227 5.08776 5.11912 5.12617 5.13188 5.13884 5.15550 5.16172 5.18461 5.20992 5.23131 5.25339 5.27327 5.30978 5.31381 5.33471 5.35694 5.37921 5.40058 5.42466 5.43762 5.45636 5.46884 5.47771 5.50332 5.51698 5.53580 5.54822 5.56001 5.57090 5.58549 5.60973 5.61782 5.62310 5.67133 5.69914 5.71059 5.73088 5.74930 5.76177 5.76592 5.79245 5.80604 5.82746 5.83865 5.85213 5.87999 5.89314 5.91138 5.95007 5.95441 5.99800 6.01785 6.16636 6.25066 6.26143 6.31666 6.33925 6.34258 6.34724 6.41078 6.42085 6.62894 6.71899 6.92537 7.08626 7.12092 7.13731 7.15958 7.17652 7.20488 7.20845 7.21278 7.21828 7.23199 7.28905 7.32341 7.33579 7.35016 7.37981 7.41769 7.42446 7.43180 7.44369 7.45893 7.46929 7.48548 7.55706 7.60603 7.64393 7.65653 7.72555 7.75415 7.81670 7.83506 7.87534 7.88688 7.91219 7.93867 7.95823 7.97574 8.00803 8.03821 8.05974 8.14239 8.18672 8.21282 8.23258 8.24717 8.25025 8.29146 8.30792 8.32535 8.37943 8.39181 8.47300 8.48699 8.64533 9.36755 10.31027 10.37095 10.73000 11.19998 11.26751 14.22941 14.28539 14.28697 14.31994 14.33198 14.33872 14.34864 14.38575 14.40531 14.41723 14.43109 14.45148 14.45874 14.46726 14.57174 14.57583 14.59221 14.61403 14.65640 14.67478 14.75226 14.84587 14.85537 14.89315 14.90699 14.96798 15.03985 15.41910 17.48709 17.54022 17.83964 24.01430 24.22288 24.24002 24.51127 24.51314 24.94396 24.99362 25.36231 25.43222 25.79880 36.12091 50.17764 50.18245 50.23952 50.33252 50.49934 164.37895 189.40789 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H -0.739026 1.011408 -0.762719 -0.580529 -0.519899 -0.444659 -0.447015 -0.090724 1.049529 0.111000 0.188157 0.034031 -0.019858 0.667922 -0.507899 -0.371136 -0.482202 -0.576691 0.186187 0.170294 0.199256 0.198796 0.172172 0.181446 0.186084 0.184866 0.165703 0.170373 0.184929 0.161409 0.159117 0.159678 -0.00000 -4.9687 -3.0116 4.0663 7.0917 -160.5516 -115.8460 -115.3412 13.1428 -12.6221 4.4406 -29.9720 14.7336 15.2384 13.1428 -12.6221 4.4406 -279.9271 -23.8554 19.9885 -9.4297 -37.6922 16.7690 2.8833 5.2111 24.0630 -5.9561 -7781.5891 -1314.2052 -942.3062 230.5181 -143.3156 73.5447 21.6800 -49.7944 22.7256 -1221.6958 -1248.7996 -361.5301 47.6701 -30.8437 14.7473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON27 APULGAR 2024-05-16T00:00:00.000 0 Single Point Parathion CONF134 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1560.3216257 RMSD=4.452e-09 Dipole=-2.0173052,-0.272482,1.9080829 Quadrupole=-19.8295354,12.9889371,6.8405983,-7.0311804,-14.3334288,-2.7656919 PG=C01 [X(C10H14N1O5P1S1)] 0 -2.1584077969 0.1982253534 -2.3854367029 0 -2.041486093 -0.340851263 -0.526534801 0 -0.7333900046 -1.248853876 -0.1149510191 0 -2.0005888064 0.8136803737 0.5814445373 0 -3.2010885333 -1.329788618 -0.0714827534 0 4.8039518281 1.1610339272 1.5476305036 0 5.1396022465 0.8981712514 -0.5724933837 0 4.431209687 0.8129247283 0.4287258141 0 0.5411963618 -0.7203781525 0.005546838 0 -1.9545790041 2.25920931 0.3265055638 0 -3.3214794508 -1.8397256959 1.3064840207 0 0.9870208807 -0.3437397103 1.2705860624 0 1.353385661 -0.6178310049 -1.1220073961 0 3.077137922 0.2725281082 0.2819661404 0 2.2712140658 0.1589116672 1.4145241699 0 2.638126274 -0.1116513329 -0.9845175611 0 -0.526571872 2.7454408018 0.2273206502 0 -4.5651474051 -2.6929567262 1.3582700336 0 -2.5249458389 2.4737315898 -0.5786222013 0 -2.4735072827 2.6919207773 1.1817057482 0 -2.420896151 -2.4142834966 1.5315077204 0 -3.384883388 -0.982365295 1.9795420552 0 0.3246108837 -0.4391098621 2.1208442381 0 0.9771049283 -0.9289861629 -2.0873051145 0 2.6416126847 0.4626021665 2.3835922301 0 3.2886097917 -0.0165743525 -1.8427120752 0 -0.5313860672 3.8294774537 0.0769422657 0 0.0266439708 2.5256462315 1.1427681525 0 -0.0088837437 2.2840123961 -0.6170905431 0 -4.6828931231 -3.0918546959 2.3701652298 0 -5.4525287494 -2.1044212268 1.1128110295 0 -4.491168213 -3.5321059022 0.6622492828