Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Azamethiphos CONF38 octanol EM64L-G16RevC.01 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 83 83 502 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C9H10ClN2O5PS)] C1[X(C9H10ClN2O5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 314.5984609999999 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9436,.6349,.5306;1.7004,.6753,-2.0913;2.3142,1.2537,-.1981;-.4908,-1.8813,1.1913;1.0611,1.0975,.7834;3.2324,.047,.263;1.5649,-2.6042,.6336;2.8924,2.6109,-.2717;.281,-1.3007,-.7991;-1.6341,-.0204,-1.5322;-.9788,-.7518,-.6759;1.2028,-1.078,-1.8675;-1.436,-1.1259,.5787;.5807,-1.985,.354;-2.6663,-.7307,1.0197;-3.3739,.0585,.1083;-2.8417,.3859,-1.1296;.0726,2.1329,.8402;3.6704,-.1041,1.6238;2.0809,-1.6991,-1.7123;.7506,-1.3551,-2.8194;-3.0602,-.9987,1.9907;-3.4054,.9965,-1.8233;-.749,1.7526,1.4416;-.3037,2.3871,-.1513;.4767,3.0274,1.3122;4.244,.7654,1.9467;4.3096,-.9828,1.6461;2.8295,-.2584,2.2982; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489505/Gau-3335859.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489505/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Azamethiphos CONF38 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 6 7 9 9 9 10 10 11 12 12 13 15 15 16 17 18 18 18 19 19 19 16 3 12 5 6 8 13 14 18 19 14 11 12 14 11 17 13 20 21 15 16 22 17 23 24 25 26 27 28 29 1.7246 2.0726 1.8363 1.5994 1.5849 1.477 1.3562 1.3638 1.4327 1.4375 1.196 1.3797 1.4286 1.3739 1.303 1.3362 1.3867 1.0866 1.0897 1.3654 1.3979 1.0815 1.3867 1.0825 1.0869 1.0905 1.0891 1.0906 1.0868 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 5 5 6 13 3 3 11 11 12 11 9 9 10 2 2 2 9 9 20 4 4 11 4 4 7 13 13 16 1 1 15 10 10 16 5 5 5 24 24 25 6 6 6 27 27 28 2 3 3 3 3 3 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 5 6 8 6 8 8 14 18 19 12 14 14 17 10 13 13 9 20 21 20 21 21 11 15 15 7 9 9 16 22 22 15 17 17 16 23 23 24 25 26 25 26 26 27 28 29 28 29 29 103.6128 107.5337 102.9946 109.079 101.5954 115.276 119.1656 108.2141 119.6275 122.1363 126.4404 108.8075 124.3694 115.289 128.5993 105.9344 125.4646 114.5091 110.1297 104.4044 108.9964 110.2368 108.3502 109.2147 130.0405 120.7448 122.8471 107.8208 129.3155 114.1376 123.1166 122.745 119.3215 119.2759 121.4025 122.9608 116.6831 120.3561 106.8956 111.7439 110.7806 108.8863 109.1542 109.3075 110.8984 106.4745 111.4663 109.2156 109.619 109.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 3 3 3 2 6 8 2 5 8 14 14 13 13 3 3 3 3 3 3 12 12 14 14 11 11 11 14 14 14 11 11 12 12 17 17 11 11 9 9 10 10 4 4 11 11 13 13 22 22 1 1 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 12 12 12 5 5 5 6 6 6 13 13 14 14 18 18 18 19 19 19 11 11 11 11 12 12 12 12 12 12 14 14 14 14 11 11 17 17 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 6 8 9 20 21 18 18 18 19 19 19 11 15 7 9 24 25 26 27 28 29 10 13 10 13 2 20 21 2 20 21 4 7 4 7 9 13 16 23 4 15 4 15 16 22 16 22 1 17 1 17 10 23 10 23 -60.8593 45.9534 173.4728 51.856 -71.3827 172.4924 -82.0007 170.2077 39.8884 -167.6518 -56.3687 71.487 0.815 -179.0794 -179.5966 -0.9515 171.3613 52.3259 -69.8203 -59.1243 -177.8294 63.311 6.2023 -173.3461 179.3113 -0.2371 59.8232 -176.3307 -57.5292 -112.268 11.5782 130.3796 0.7356 179.2642 174.0202 -7.4512 -179.2967 0.1701 -0.0968 179.9062 -0.3543 179.5516 -179.921 -0.0151 179.6812 -0.021 -0.2027 -179.9049 -179.8596 0.2691 -0.1562 179.9725 -179.9991 -0.0022 -0.1278 179.8692 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 521 A 502 A 809 521 2047.5876587276 29 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= 502 RedAO= T EigKep= 2.93D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 8.02D-07 NBFU= 501 Berny optimization. local minimum Step number 17 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00835 0.01112 0.01269 0.01749 0.02028 0.02193 0.02229 0.02288 0.02345 0.02351 0.02384 0.02411 0.02506 0.02750 0.02845 0.04571 0.05052 0.07133 0.07252 0.10240 0.10262 0.10730 0.10754 0.11866 0.12574 0.13393 0.14525 0.14690 0.15294 0.15971 0.15994 0.15998 0.16031 0.16064 0.16264 0.16301 0.19112 0.20832 0.22203 0.23037 0.23378 0.23553 0.23897 0.24580 0.24973 0.25012 0.25042 0.25391 0.26114 0.27374 0.28740 0.32407 0.34764 0.34897 0.34923 0.35050 0.35180 0.35215 0.35232 0.35517 0.35708 0.35842 0.39278 0.40188 0.40485 0.41853 0.44598 0.45545 0.46839 0.49323 0.50432 0.51441 0.52295 0.53439 0.55579 0.59199 0.66048 0.81980 0.83682 1.08607 -5.60255880e-06 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 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 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 3.31973 3.97213 3.52179 3.03921 3.01107 2.81346 2.59608 2.62706 2.74647 2.75878 2.27024 2.63270 2.72245 2.61426 2.48236 2.54837 2.63504 2.05405 2.05852 2.59122 2.65243 2.04419 2.63173 2.04692 2.05587 2.06436 2.06129 2.06238 2.05584 2.05887 1.77416 1.88509 1.79908 1.92517 1.76698 2.00230 2.06562 1.87927 2.11971 2.13895 2.20817 1.90181 2.15795 2.00773 2.23858 1.85310 2.19147 1.99764 1.91493 1.81512 1.89477 1.91995 1.92004 1.91005 2.26446 2.10862 2.14342 1.88029 2.25917 1.98994 2.14923 2.14401 2.07898 2.07819 2.12602 2.14258 2.03854 2.10206 1.84495 1.92507 1.92339 1.92005 1.92388 1.92510 1.92183 1.83907 1.91601 1.92275 1.93688 1.92497 -0.97344 0.88735 3.10890 1.11798 -1.01673 -3.07000 -1.39952 3.00060 0.75527 -2.82951 -0.87997 1.32408 0.01325 -3.11647 -3.13854 -0.02111 -3.10827 1.10000 -1.02970 -1.02232 -3.09537 1.11511 0.16129 -2.97196 3.12027 -0.01298 1.09160 -3.04595 -0.94416 -1.84222 0.30342 2.40521 0.02123 3.13653 2.98661 -0.18128 -3.12998 0.00177 0.00094 3.14102 -0.00027 3.13070 -3.13381 -0.00284 3.12955 -0.00688 0.00099 -3.13544 -3.13946 0.00154 -0.00302 3.13798 3.13833 -0.00169 -0.00266 3.14050 -0.00002 0.00005 0.00006 -0.00006 -0.00023 -0.00009 -0.00002 -0.00016 -0.00004 -0.00009 -0.00011 -0.00016 -0.00011 -0.00010 -0.00007 -0.00009 -0.00013 -0.00002 -0.00003 -0.00002 -0.00009 -0.00001 -0.00008 -0.00000 -0.00001 -0.00009 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00005 -0.00002 -0.00004 0.00007 -0.00006 0.00002 0.00000 -0.00032 0.00012 0.00010 0.00000 -0.00010 0.00002 -0.00001 0.00004 -0.00002 0.00011 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0.00006 0.00007 0.00004 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00003 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 3.31973 3.97213 3.52179 3.03921 3.01106 2.81346 2.59609 2.62705 2.74646 2.75876 2.27024 2.63269 2.72245 2.61426 2.48236 2.54837 2.63504 2.05405 2.05852 2.59121 2.65243 2.04419 2.63173 2.04692 2.05587 2.06436 2.06128 2.06238 2.05584 2.05887 1.77414 1.88508 1.79907 1.92516 1.76699 2.00229 2.06563 1.87927 2.11968 2.13898 2.20819 1.90181 2.15795 2.00773 2.23858 1.85311 2.19147 1.99763 1.91492 1.81512 1.89477 1.91995 1.92005 1.91004 2.26446 2.10862 2.14342 1.88029 2.25918 1.98993 2.14923 2.14401 2.07898 2.07819 2.12602 2.14259 2.03854 2.10206 1.84495 1.92506 1.92338 1.92005 1.92388 1.92510 1.92182 1.83908 1.91601 1.92275 1.93688 1.92497 -0.97357 0.88723 3.10878 1.11787 -1.01681 -3.07010 -1.39955 3.00057 0.75523 -2.82946 -0.87992 1.32415 0.01325 -3.11645 -3.13854 -0.02110 -3.10833 1.09994 -1.02975 -1.02228 -3.09534 1.11515 0.16119 -2.97202 3.12026 -0.01296 1.09160 -3.04597 -0.94416 -1.84231 0.30330 2.40512 0.02121 3.13652 2.98667 -0.18120 -3.12994 0.00177 0.00095 3.14102 -0.00028 3.13066 -3.13379 -0.00284 3.12952 -0.00690 0.00098 -3.13543 -3.13944 0.00154 -0.00301 3.13798 3.13832 -0.00171 -0.00267 3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000059 0.000887 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.772781e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 6 7 9 9 9 10 10 11 12 12 13 15 15 16 17 18 18 18 19 19 19 16 3 12 5 6 8 13 14 18 19 14 11 12 14 11 17 13 20 21 15 16 22 17 23 24 25 26 27 28 29 1.7567 2.102 1.8636 1.6083 1.5934 1.4888 1.3738 1.3902 1.4534 1.4599 1.2014 1.3932 1.4407 1.3834 1.3136 1.3485 1.3944 1.087 1.0893 1.3712 1.4036 1.0817 1.3927 1.0832 1.0879 1.0924 1.0908 1.0914 1.0879 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 2 2 2 5 5 6 13 3 3 11 11 12 11 9 9 10 2 2 2 9 9 20 4 4 11 4 4 7 13 13 16 1 1 15 10 10 16 5 5 5 24 24 25 6 6 6 27 27 28 2 3 3 3 3 3 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 5 6 8 6 8 8 14 18 19 12 14 14 17 10 13 13 9 20 21 20 21 21 11 15 15 7 9 9 16 22 22 15 17 17 16 23 23 24 25 26 25 26 26 27 28 29 28 29 29 101.6521 108.0074 103.0796 110.304 101.2404 114.7233 118.3513 107.6743 121.4505 122.5528 126.5187 108.9656 123.6415 115.0347 128.2611 106.1749 125.5621 114.4564 109.7172 103.9986 108.5624 110.0048 110.0101 109.4375 129.7441 120.815 122.809 107.7325 129.4412 114.0149 123.1419 122.8425 119.1167 119.0714 121.812 122.7611 116.7996 120.4392 105.7078 110.2982 110.2019 110.011 110.2302 110.2999 110.1125 105.371 109.7793 110.1653 110.975 110.2929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 3 3 3 2 6 8 2 5 8 14 14 13 13 3 3 3 3 3 3 12 12 14 14 11 11 11 14 14 14 11 11 12 12 17 17 11 11 9 9 10 10 4 4 11 11 13 13 22 22 1 1 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 3 3 3 12 12 12 5 5 5 6 6 6 13 13 14 14 18 18 18 19 19 19 11 11 11 11 12 12 12 12 12 12 14 14 14 14 11 11 17 17 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 5 6 8 9 20 21 18 18 18 19 19 19 11 15 7 9 24 25 26 27 28 29 10 13 10 13 2 20 21 2 20 21 4 7 4 7 9 13 16 23 4 15 4 15 16 22 16 22 1 17 1 17 10 23 10 -55.774 50.8414 178.1267 64.0555 -58.2542 -175.8978 -80.1868 171.9217 43.2741 -162.1192 -50.4188 75.8642 0.7592 -178.5606 -179.8252 -1.2096 -178.091 63.0253 -58.9974 -58.5745 -177.3517 63.8914 9.2412 -170.281 178.7784 -0.7437 62.5438 -174.5203 -54.0963 -105.5513 17.3845 137.8086 1.2165 179.7099 171.1203 -10.3863 -179.3346 0.1013 0.054 179.9674 -0.0153 179.3758 -179.554 -0.163 179.3098 -0.3941 0.0566 -179.6472 -179.8779 0.088 -0.173 179.7928 179.8133 -0.097 -0.1525 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0382979144 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9436,.6349,.5306;1.7004,.6753,-2.0913;2.3143,1.2537,-.1982;-.4908,-1.8813,1.1913;1.0611,1.0975,.7834;3.2324,.047,.2629;1.5649,-2.6042,.6336;2.8924,2.6109,-.2717;.281,-1.3007,-.7991;-1.6341,-.0204,-1.5323;-.9788,-.7518,-.6759;1.2028,-1.078,-1.8675;-1.436,-1.1259,.5787;.5807,-1.985,.354;-2.6663,-.7307,1.0197;-3.3739,.0585,.1083;-2.8417,.3859,-1.1296;.0726,2.1329,.8402;3.6704,-.1041,1.6238;2.0809,-1.6991,-1.7123;.7506,-1.3551,-2.8194;-3.0602,-.9987,1.9907;-3.4054,.9965,-1.8233;-.749,1.7526,1.4416;-.3037,2.3871,-.1513;.4767,3.0274,1.3122;4.244,.7654,1.9467;4.3096,-.9828,1.6461;2.8295,-.2584,2.2982; 0.000000 7.142774 0.000000 7.320535 2.072557 0.000000 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1.365400 3.543954 0.000000 1.724649 5.564872 5.820439 3.639819 4.604854 6.608143 5.635433 6.776862 4.003628 2.392605 2.647307 5.112909 2.319383 4.458154 1.397914 0.000000 2.690047 4.651835 5.310799 4.006727 4.404315 6.240916 5.609621 6.210221 3.564394 1.336203 2.229503 4.364116 2.679534 4.419830 2.428407 1.386694 0.000000 5.244277 3.656280 2.622236 4.068786 1.432652 3.829980 4.970913 3.068547 3.810556 3.630220 3.424268 4.349630 3.600576 4.177552 3.966651 4.088703 3.927567 0.000000 8.714429 4.276716 2.646148 4.545408 2.993041 1.437519 3.415211 3.401357 4.334728 6.172931 5.227083 4.384780 5.311415 3.833569 6.396177 7.207280 7.087197 4.308373 0.000000 7.734395 2.434388 3.326539 3.882966 3.884434 2.876830 2.566754 4.616241 2.057230 4.080625 3.366433 1.086649 4.236232 2.569356 5.562135 6.013175 5.377572 5.023193 4.024854 0.000000 6.899717 2.356908 4.015226 4.231288 4.369410 4.198377 3.761161 5.177613 2.074886 3.020748 2.819452 1.089698 4.047348 3.239741 5.177249 5.251780 4.334836 5.100877 5.461877 1.764604 0.000000 2.889219 6.490630 6.224816 2.831900 4.778749 6.608691 5.080444 7.319860 4.363166 3.924491 3.391703 5.750177 2.155830 4.111855 1.081525 2.181608 3.420683 4.576555 6.799612 6.374356 6.146993 0.000000 2.835077 5.122929 5.951603 5.085722 5.172489 7.022428 6.610985 6.684029 4.462656 2.063055 3.203353 5.053817 3.761991 5.433095 3.407632 2.147519 1.082467 4.525749 7.947323 6.113718 4.877939 4.318122 0.000000 4.435489 4.431886 3.510140 3.651670 2.034443 4.488878 4.998874 4.114835 3.924764 3.573583 3.287591 4.771981 3.082527 4.113460 3.165542 3.396690 3.585837 1.086902 4.797029 5.465235 5.482918 3.634887 4.276360 0.000000 5.006366 3.272687 2.853149 4.478495 2.097470 4.260504 5.387071 3.206214 3.789590 3.077838 3.253214 4.149934 3.762426 4.489157 4.083331 3.862087 3.376884 1.090548 5.014995 4.981922 4.715338 4.863060 3.788114 1.771442 0.000000 5.976191 4.314387 2.967118 5.004655 2.084667 4.192605 5.775796 2.918526 4.819567 4.672884 4.511471 5.243322 4.631020 5.104258 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3285,.5087,.0332;1.6046,.7533,-2.0299;2.4525,1.3015,-.1863;-.7272,-1.5511,1.3363;1.3708,1.0049,.9663;3.5154,.1447,.08;1.4359,-2.1768,.9965;2.9369,2.7084,-.2384;.145,-1.2142,-.6993;-1.8126,-.1986,-1.7334;-1.1675,-.7481,-.7296;1.1454,-1.0259,-1.7188;-1.6873,-.9681,.5454;.4236,-1.6911,.569;-2.973,-.6031,.8524;-3.6694,-.0132,-.214;-3.0811,.1704,-1.4628;.277,1.9236,1.2343;4.0789,-.1153,1.4014;2.0321,-1.5904,-1.442;.7679,-1.3725,-2.68;-3.4123,-.7509,1.8298;-3.6396,.6274,-2.2707;-.2682,1.4957,2.073;-.377,1.9987,.3626;.6674,2.9067,1.5004;4.5835,.7768,1.7763;4.7973,-.9191,1.2555;3.2901,-.4326,2.0827; 0.000000 7.237654 0.000000 7.824357 2.101961 0.000000 5.207008 4.698744 4.534954 0.000000 6.782132 3.015782 1.608282 3.327324 0.000000 8.851443 2.910845 1.593388 4.738411 2.474773 0.000000 7.341432 4.215791 3.811972 2.277221 3.182440 3.248563 0.000000 8.557420 2.967603 1.488820 5.835069 2.608840 2.647365 5.257640 0.000000 5.784854 2.787790 3.452034 2.240071 3.033329 3.716565 2.338534 4.836707 0.000000 3.997797 3.559696 4.778610 3.525612 4.344038 5.638554 4.681671 5.765737 2.435777 0.000000 4.413091 3.410169 4.195288 2.259783 3.520208 4.835430 3.434862 5.388378 1.393164 1.313609 0.000000 6.880117 1.863648 3.077951 3.621566 3.374066 3.197230 2.963391 4.398365 1.440661 3.071582 2.530844 0.000000 3.962475 4.520177 4.777518 1.373789 3.663566 5.340654 3.379205 5.959389 2.228810 2.408427 1.394405 3.626909 0.000000 6.181687 3.758206 3.693588 1.390180 2.884971 3.628740 1.201361 5.130678 1.383407 3.539678 2.259974 2.489491 2.231493 0.000000 2.730536 5.576860 5.843139 2.485219 4.633235 6.576764 4.683485 6.861687 3.535982 2.862887 2.404896 4.873474 1.371212 3.577822 0.000000 1.756727 5.630288 6.261558 3.664001 5.275715 7.192488 5.675394 7.145028 4.028381 2.406365 2.658098 5.145146 2.327423 4.492355 1.403607 0.000000 2.720860 4.755768 5.790515 4.042256 5.139714 6.774554 5.653441 6.645104 3.592830 1.348539 2.245744 4.400072 2.696653 4.458399 2.443441 1.392651 0.000000 5.904730 3.713089 2.671704 3.618241 1.453367 3.870901 4.267583 3.140106 3.688094 4.204439 3.616806 4.263127 3.562939 3.678281 4.134268 4.628466 4.650276 0.000000 9.526832 4.318605 2.678328 5.016365 2.962766 1.459881 3.376245 3.459239 4.593032 6.674105 5.697920 4.378337 5.891470 4.066549 7.090007 7.915561 7.716977 4.317357 0.000000 7.794898 2.453877 3.180698 3.915811 3.601736 2.743536 2.577872 4.554877 2.062514 4.099232 3.384404 1.086955 4.262755 2.577082 5.593677 6.041721 5.407970 4.752996 3.801326 0.000000 6.932938 2.375284 4.025793 4.289190 4.394400 4.179479 3.822254 5.226834 2.082274 2.988797 2.817673 1.089322 4.073653 3.282687 5.202228 5.255288 4.321680 5.140706 5.403810 1.782813 0.000000 2.913110 6.506050 6.532438 2.844954 5.167797 7.201094 5.121753 7.520400 4.389279 3.944619 3.404381 5.782802 2.161542 4.145823 1.081741 2.187959 3.435103 4.595411 7.530301 6.407060 6.180455 0.000000 2.859004 5.251283 6.474058 5.122313 5.977040 7.546695 6.655728 7.191112 4.492697 2.075819 3.221527 5.092631 3.779834 5.472610 3.422282 2.154353 1.083181 5.413420 8.579729 6.146049 4.857285 4.331852 0.000000 5.544499 4.570754 3.541781 3.168006 2.037639 4.484684 4.189251 4.133506 3.898736 4.443446 3.701072 4.768035 3.227623 3.591124 3.634661 4.367520 4.708598 1.087920 4.684420 5.212514 5.647180 3.871897 5.566674 0.000000 5.181259 3.346894 2.965412 3.697525 2.099332 4.320652 4.596016 3.441978 3.423910 3.358897 3.059848 3.974697 3.248394 3.781328 3.707882 3.901287 3.739898 1.092414 5.040223 4.684252 4.683287 4.350370 4.411255 1.786147 0.000000 6.622238 4.240068 2.933947 4.673700 2.096902 4.213904 5.165858 2.865920 4.700385 5.123565 4.658045 5.104590 4.633637 4.697500 5.098163 5.502107 5.506320 1.090786 4.558580 5.544721 5.983090 5.489110 6.161753 1.787199 1.791644 0.000000 10.067694 4.833392 2.944231 5.815152 3.321112 2.101919 4.386255 3.240593 5.458308 7.360703 6.455941 5.223581 6.624450 4.985238 7.736818 8.526209 8.343074 4.489450 1.091364 4.740347 6.247993 8.140617 9.166301 4.913665 5.300856 4.466377 0.000000 10.298762 4.876863 3.536680 5.561087 3.940352 2.038810 3.598310 4.341824 5.054882 7.289936 6.288763 4.710999 6.523586 4.494001 7.787132 8.640892 8.405128 5.339919 1.087902 3.920848 5.650618 8.231386 9.274017 5.670916 6.007086 5.634983 1.786952 0.000000 8.908829 4.600082 2.976110 4.236366 2.645091 2.096367 2.767701 3.921486 4.271102 6.376140 5.280070 4.404883 5.236905 3.477322 6.385067 7.340686 7.316258 3.917939 1.089506 3.917469 5.470692 6.714734 8.252106 4.047245 4.724232 4.285857 1.797044 1.786815 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2455,-.6082,-.7123;1.6236,-1.4574,1.4036;2.5665,-.9081,-.3929;-.815,2.1133,-.4352;1.4938,-.1221,-1.2973;3.5277,.2817,.0535;1.2731,2.6042,.3295;3.1741,-2.1016,-1.0434;.0291,.819,1.1866;-1.8562,-.7076,1.4055;-1.2365,.3242,.8794;1.0147,.1896,2.028;-1.7397,1.1442,-.13;.2975,1.9043,.3717;-2.9785,.9132,-.6704;-3.6474,-.1889,-.1155;-3.0787,-.9601,.8951;.4947,-.8324,-2.0781;4.1008,1.2281,-.899;1.854,.87,2.1463;.5818,-.041,3.0006;-3.403,1.5215,-1.4578;-3.6153,-1.8055,1.3082;-.0641,-.065,-2.6094;-.173,-1.3925,-1.4194;.979,-1.5053,-2.7869;4.6935,.6966,-1.6456;4.7398,1.8808,-.3081;3.3052,1.804,-1.3706; 0.5879664 0.1787500 0.1701243 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= 516 516 516 516 516 MxSgAt= 29 MxSgA2= 29. 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= 502 RedAO= T EigKep= 3.23D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 9.23D-07 NBFU= 501 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= 518 516 516 516 518 MxSgAt= 29 MxSgA2= 29. 1 -1.93986904e+00 8.07368032e-01 -3.12322208e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.013510815 0.005199095 0.003676816 0.001066688 0.006013045 -0.012323960 -0.000078464 -0.006911110 -0.004056263 -0.003945313 -0.005578840 0.016957194 0.002333611 -0.005554725 0.004617709 -0.000016255 -0.001815362 -0.003826528 0.012742291 -0.006987812 0.003327250 0.005184068 0.012254263 0.002482821 0.001908254 -0.001420864 -0.003792569 0.003314205 0.003129748 -0.011227308 -0.001491083 -0.001270465 0.001532333 0.003615816 -0.006897081 -0.004820690 -0.007275630 0.003576610 -0.000427227 0.004502310 -0.000324323 -0.005195422 -0.001846448 -0.001531308 0.005555542 0.006140673 -0.002644209 -0.000788178 -0.006401888 0.004927982 -0.003456004 -0.010553420 0.008658819 0.002872429 0.005630754 -0.002695605 0.011666926 0.000515008 0.000192755 0.002165573 -0.001057313 0.001057667 -0.000844474 -0.000008021 -0.000176135 0.000252459 -0.000874528 0.000512447 -0.000230985 -0.000400157 -0.001898619 0.000882274 0.000457024 -0.000950491 -0.002150345 0.001986376 0.000754358 0.000637504 0.000519760 0.001572818 -0.001000453 0.000458412 -0.001095117 -0.001434366 -0.002915914 -0.000097539 -0.001052058 0.016957194 0.005065060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2034.79293582635 -2034.79293644936 -0.000000623015 -2034.79293644476 0.000000004604 -2034.79293645741 -0.000000012656 -2034.79293645752 -0.000000000110 -2034.79293645758 -0.000000000060 -2034.79293645762 -0.000000000038 -2034.79293646 7 2.029471248534e+03 -8.827505614048e+03 2.752261224546e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549194615 LenY= 7548922653 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) PT31212.400S 2024-09-21T19:55:24.000 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 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.436311 -0.055095 0.152527 -0.128571 -0.321464 -0.245541 -0.402435 -0.159869 0.195703 -0.167635 -0.091768 -0.422834 -0.066780 0.253922 -0.323680 0.332595 -0.430576 -0.299635 -0.312473 0.273263 0.244907 0.202224 0.181129 0.185195 0.202080 0.201555 0.190580 0.187827 0.188540 -0.00000 -101.57043 -88.87378 -77.20008 -19.21884 -19.16907 -19.16806 -19.13745 -19.10800 -14.40194 -14.34675 -10.35935 -10.27516 -10.27024 -10.26615 -10.26004 -10.23371 -10.22891 -10.22660 -10.22257 -9.48483 -7.96062 -7.24955 -7.23959 -7.23931 -6.68172 -5.92433 -5.92070 -5.91447 -4.84412 -4.84351 -4.84213 -1.16964 -1.09873 -1.07377 -1.04854 -1.01699 -0.99156 -0.96950 -0.89347 -0.82976 -0.81506 -0.76896 -0.74518 -0.71299 -0.70565 -0.68235 -0.66411 -0.62898 -0.58556 -0.57857 -0.55725 -0.53655 -0.52894 -0.52299 -0.50226 -0.49020 -0.48307 -0.47571 -0.46572 -0.45976 -0.45675 -0.45091 -0.44814 -0.43970 -0.43297 -0.43028 -0.42524 -0.39687 -0.38837 -0.37945 -0.36686 -0.36328 -0.34352 -0.33963 -0.33107 -0.32895 -0.32404 -0.31687 -0.31448 -0.30597 -0.30011 -0.27625 -0.24890 -0.06011 -0.03461 -0.01976 -0.00947 -0.00224 0.00323 0.00988 0.01367 0.02425 0.02644 0.02778 0.03285 0.03984 0.04401 0.05008 0.05464 0.05478 0.05966 0.06272 0.06710 0.06960 0.07773 0.08020 0.08501 0.08698 0.08866 0.09400 0.10082 0.10409 0.10616 0.10954 0.11025 0.11391 0.11970 0.12178 0.12437 0.12800 0.13265 0.13512 0.13941 0.14137 0.14539 0.15099 0.15297 0.15689 0.15888 0.16454 0.16809 0.17091 0.17922 0.18372 0.18559 0.18783 0.19210 0.19547 0.19813 0.20064 0.20616 0.21041 0.21474 0.21529 0.21899 0.22081 0.22671 0.22755 0.23264 0.23856 0.24046 0.24809 0.24972 0.25462 0.26522 0.26794 0.26840 0.27264 0.27675 0.27783 0.28041 0.28499 0.28777 0.29157 0.29969 0.30141 0.30668 0.30931 0.31524 0.31568 0.31840 0.32744 0.32886 0.33370 0.33809 0.33886 0.34279 0.34614 0.35832 0.36258 0.36501 0.37494 0.38116 0.38885 0.39278 0.39800 0.40314 0.40613 0.41360 0.42854 0.43366 0.44154 0.45446 0.45601 0.46069 0.46653 0.47828 0.49163 0.49717 0.50118 0.50761 0.52866 0.53694 0.54316 0.55439 0.55736 0.56226 0.57372 0.58617 0.58938 0.59349 0.61333 0.61802 0.62392 0.63227 0.63603 0.65092 0.65143 0.65753 0.66532 0.67105 0.67700 0.68442 0.68811 0.69417 0.70445 0.71906 0.72686 0.73653 0.74058 0.74956 0.75404 0.76591 0.77563 0.78250 0.79706 0.80240 0.81970 0.82223 0.83164 0.84631 0.84906 0.85596 0.86030 0.87073 0.87892 0.89298 0.90622 0.91108 0.92192 0.92642 0.93603 0.94271 0.94458 0.95177 0.96495 0.97639 0.97953 0.99013 0.99957 1.00920 1.01229 1.03328 1.04669 1.06032 1.06287 1.07836 1.08295 1.08942 1.10007 1.10542 1.11457 1.11885 1.13907 1.14321 1.15219 1.16340 1.16831 1.17964 1.18810 1.19161 1.20737 1.21645 1.23200 1.23974 1.24785 1.25680 1.26546 1.27362 1.28402 1.29573 1.31107 1.32887 1.34512 1.36217 1.39163 1.40218 1.41524 1.41906 1.44068 1.46219 1.47423 1.48291 1.49913 1.51370 1.53635 1.55639 1.56188 1.57595 1.58288 1.59052 1.59696 1.60199 1.61843 1.62983 1.63742 1.64494 1.65855 1.66893 1.67858 1.69169 1.69681 1.70788 1.71229 1.72851 1.73922 1.74356 1.75970 1.76595 1.78871 1.80661 1.82901 1.83281 1.84027 1.85055 1.85858 1.87546 1.88680 1.89541 1.90208 1.91696 1.93285 1.96767 1.97065 1.99363 2.00244 2.01652 2.02198 2.03656 2.04189 2.05551 2.07506 2.10906 2.12950 2.14371 2.15766 2.16956 2.18675 2.19431 2.20640 2.21993 2.24288 2.26576 2.27790 2.36778 2.37861 2.43970 2.44674 2.44977 2.46380 2.49815 2.50530 2.50745 2.52471 2.52711 2.53014 2.54373 2.55131 2.57149 2.57398 2.61415 2.63082 2.64054 2.66442 2.66894 2.68415 2.70853 2.71967 2.74070 2.75854 2.76857 2.77930 2.78994 2.79131 2.82278 2.82988 2.83949 2.84681 2.85611 2.86508 2.87371 2.87799 2.89985 2.90937 2.94000 2.94171 2.95817 2.97776 2.99903 3.01420 3.02076 3.03987 3.06282 3.07140 3.08472 3.09198 3.10190 3.11143 3.14520 3.15657 3.18768 3.20864 3.22674 3.25815 3.27914 3.36431 3.37267 3.42431 3.46119 3.50380 3.56998 3.58540 3.59176 3.60860 3.69310 3.71544 3.75707 3.78101 3.79339 3.79943 3.81561 3.82259 3.93529 3.95063 3.95715 3.98131 4.02628 4.03759 4.08009 4.14094 4.37586 4.51910 4.85354 4.94850 5.00369 5.02359 5.03083 5.06170 5.07237 5.11518 5.12578 5.17545 5.19997 5.23415 5.26962 5.44336 5.45022 5.49216 5.75484 5.92999 7.27631 7.94800 9.77179 13.95857 13.99051 14.11160 17.35399 17.46728 17.47415 23.61101 23.83487 23.84188 23.87084 23.90937 23.93543 23.99400 24.01743 24.11786 25.82569 26.08044 26.61098 35.53925 35.70154 49.88266 49.89928 49.92173 49.92993 50.04662 163.38211 189.14199 215.76341 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 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.421627 0.004858 0.185652 -0.141862 -0.329499 -0.243081 -0.383124 -0.243842 0.220870 -0.141594 -0.236761 -0.512672 -0.044372 0.272375 -0.283550 0.356951 -0.413905 -0.274869 -0.301174 0.276053 0.256465 0.204299 0.185363 0.186946 0.198297 0.203237 0.192500 0.188188 0.196624 -0.00000 -1.79571103e+00 1.17919380e+00 -7.41852919e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5642 2.9972 -0.0189 5.4604 -138.5425 -149.1310 -120.8164 12.1726 2.8277 -2.3651 -2.3792 -12.9677 15.3469 12.1726 2.8277 -2.3651 30.7907 2.0859 -7.6758 -43.8805 76.9377 -8.9472 9.1374 13.7387 2.4450 -10.2320 -6086.3069 -1494.2269 -981.3938 282.8980 -44.9842 70.7809 -23.8009 25.6194 18.6115 -1290.7433 -1171.5071 -405.5605 -108.6139 24.0906 25.1446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2034.7929365 5.013E-9 7.977E-5 -0.3265877,-7.0603716,7.3869593,-8.5779572,1.9256935,8.5439224 C01 [X(C9H10Cl1N2O5P1S1)] -1.7141851 -1.1608471 0.5737025 0.000023820 -0.000007455 0.000000959 -0.000078823 0.000088048 -0.000043701 0.000161093 -0.000131761 0.000126603 0.000144812 0.000008173 -0.000105564 -0.000036658 -0.000054285 0.000030215 -0.000094699 0.000256987 0.000082665 -0.000099157 0.000038947 -0.000029262 -0.000048173 -0.000075699 -0.000036354 -0.000087870 0.000299045 0.000004524 -0.000044502 0.000019705 0.000088143 0.000086636 -0.000183090 0.000083261 -0.000001303 -0.000250630 0.000060144 -0.000045900 -0.000020200 -0.000157552 -0.000017746 -0.000049865 -0.000027536 -0.000073852 0.000053338 -0.000005623 0.000112543 -0.000040131 -0.000031278 0.000013102 -0.000011315 0.000051011 0.000052414 0.000106824 -0.000087749 -0.000037870 -0.000069543 -0.000095465 0.000004875 0.000052504 0.000017734 0.000008239 0.000054317 0.000013710 0.000019483 -0.000026646 -0.000012184 0.000017576 0.000000710 -0.000010491 -0.000011307 -0.000007959 -0.000010275 0.000056831 -0.000011565 0.000080299 -0.000009426 -0.000034169 0.000005054 -0.000021399 -0.000002987 -0.000001242 -0.000009852 0.000005862 0.000017127 0.000017111 -0.000007161 -0.000007171 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3285,.5087,.0332;1.6046,.7533,-2.0299;2.4525,1.3015,-.1863;-.7272,-1.5511,1.3363;1.3708,1.0049,.9663;3.5153,.1447,.08;1.4359,-2.1768,.9965;2.9369,2.7084,-.2384;.145,-1.2142,-.6993;-1.8126,-.1986,-1.7334;-1.1675,-.7481,-.7296;1.1454,-1.0259,-1.7188;-1.6873,-.9681,.5454;.4236,-1.6911,.569;-2.973,-.6031,.8524;-3.6694,-.0132,-.214;-3.0811,.1705,-1.4628;.277,1.9236,1.2343;4.0789,-.1153,1.4014;2.0321,-1.5904,-1.4419;.7679,-1.3725,-2.68;-3.4123,-.7509,1.8298;-3.6396,.6274,-2.2707;-.2682,1.4957,2.073;-.377,1.9987,.3626;.6674,2.9067,1.5004;4.5835,.7768,1.7763;4.7973,-.9191,1.2555;3.2901,-.4326,2.0827; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Azamethiphos CONF38 octanol EM64L-G16RevC.01 81 C1[X(C9H10ClN2O5PS)] 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3285,.5087,.0332;1.6046,.7533,-2.0299;2.4525,1.3015,-.1863;-.7272,-1.5511,1.3363;1.3708,1.0049,.9663;3.5154,.1447,.08;1.4359,-2.1768,.9965;2.9369,2.7084,-.2384;.145,-1.2142,-.6993;-1.8126,-.1986,-1.7334;-1.1675,-.7481,-.7296;1.1454,-1.0259,-1.7188;-1.6873,-.9681,.5454;.4236,-1.6911,.569;-2.973,-.6031,.8524;-3.6694,-.0132,-.214;-3.0811,.1704,-1.4628;.277,1.9236,1.2343;4.0789,-.1153,1.4014;2.0321,-1.5904,-1.442;.7679,-1.3725,-2.68;-3.4123,-.7509,1.8298;-3.6396,.6274,-2.2707;-.2682,1.4957,2.073;-.377,1.9987,.3626;.6674,2.9067,1.5004;4.5835,.7768,1.7763;4.7973,-.9191,1.2555;3.2901,-.4326,2.0827; Optimization Azamethiphos CONF38 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 6 7 9 9 9 10 10 11 12 12 13 15 15 16 17 18 18 18 19 19 19 16 3 12 5 6 8 13 14 18 19 14 11 12 14 11 17 13 20 21 15 16 22 17 23 24 25 26 27 28 29 1.7567 2.102 1.8636 1.6083 1.5934 1.4888 1.3738 1.3902 1.4534 1.4599 1.2014 1.3932 1.4407 1.3834 1.3136 1.3485 1.3944 1.087 1.0893 1.3712 1.4036 1.0817 1.3927 1.0832 1.0879 1.0924 1.0908 1.0914 1.0879 1.0895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 2 2 2 5 5 6 13 3 3 11 11 12 11 9 9 10 2 2 2 9 9 20 4 4 11 4 4 7 13 13 16 1 1 15 10 10 16 5 5 5 24 24 25 6 6 6 27 27 28 2 3 3 3 3 3 3 4 5 6 9 9 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 5 6 8 6 8 8 14 18 19 12 14 14 17 10 13 13 9 20 21 20 21 21 11 15 15 7 9 9 16 22 22 15 17 17 16 23 23 24 25 26 25 26 26 27 28 29 28 29 29 101.6521 108.0074 103.0796 110.304 101.2404 114.7233 118.3513 107.6743 121.4505 122.5528 126.5187 108.9656 123.6415 115.0347 128.2611 106.1749 125.5621 114.4564 109.7172 103.9986 108.5624 110.0048 110.0101 109.4375 129.7441 120.815 122.809 107.7325 129.4412 114.0149 123.1419 122.8425 119.1167 119.0714 121.812 122.7611 116.7996 120.4392 105.7078 110.2982 110.2019 110.011 110.2302 110.2999 110.1125 105.371 109.7793 110.1653 110.975 110.2929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 3 3 3 2 6 8 2 5 8 14 14 13 13 3 3 3 3 3 3 12 12 14 14 11 11 11 14 14 14 11 11 12 12 17 17 11 11 9 9 10 10 4 4 11 11 13 13 22 22 1 1 15 15 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 3 3 3 12 12 12 5 5 5 6 6 6 13 13 14 14 18 18 18 19 19 19 11 11 11 11 12 12 12 12 12 12 14 14 14 14 11 11 17 17 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 5 6 8 9 20 21 18 18 18 19 19 19 11 15 7 9 24 25 26 27 28 29 10 13 10 13 2 20 21 2 20 21 4 7 4 7 9 13 16 23 4 15 4 15 16 22 16 22 1 17 1 17 10 23 10 23 -55.774 50.8414 178.1267 64.0555 -58.2542 -175.8978 -80.1868 171.9217 43.2741 -162.1192 -50.4188 75.8642 0.7592 -178.5606 -179.8252 -1.2096 -178.091 63.0253 -58.9974 -58.5745 -177.3517 63.8914 9.2412 -170.281 178.7784 -0.7437 62.5438 -174.5203 -54.0963 -105.5513 17.3845 137.8086 1.2165 179.7099 171.1203 -10.3863 -179.3346 0.1013 0.054 179.9674 -0.0153 179.3758 -179.554 -0.163 179.3098 -0.3941 0.0566 -179.6472 -179.8779 0.088 -0.173 179.7928 179.8133 -0.097 -0.1525 179.9371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00212 0.00319 0.00567 0.00677 0.00862 0.01158 0.01487 0.01674 0.01898 0.02205 0.02353 0.02852 0.03108 0.03259 0.03571 0.03699 0.05131 0.05767 0.07232 0.08307 0.08346 0.08351 0.08384 0.08976 0.10280 0.10480 0.10889 0.11475 0.11988 0.12185 0.12827 0.13601 0.13872 0.14503 0.14959 0.15387 0.16185 0.16511 0.17744 0.18291 0.18537 0.18706 0.18750 0.18888 0.18934 0.19959 0.21457 0.21533 0.23919 0.25263 0.25535 0.25766 0.27555 0.30106 0.30463 0.31847 0.31941 0.33620 0.33961 0.34298 0.34310 0.34499 0.35189 0.35239 0.35462 0.35827 0.36417 0.36607 0.37364 0.38183 0.38960 0.39445 0.42917 0.43537 0.45932 0.52013 0.56617 0.58576 0.84613 0.86840 Angle between quadratic step and forces= 73.52 degrees. 1 2 3 0.00953754 0.00006006 0.00000000 0.00004729 0.00000078 0.00000078 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 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 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 3.31973 3.97213 3.52179 3.03921 3.01107 2.81346 2.59608 2.62706 2.74647 2.75878 2.27024 2.63270 2.72245 2.61426 2.48236 2.54837 2.63504 2.05405 2.05852 2.59122 2.65243 2.04419 2.63173 2.04692 2.05587 2.06436 2.06129 2.06238 2.05584 2.05887 1.77416 1.88509 1.79908 1.92517 1.76698 2.00230 2.06562 1.87927 2.11971 2.13895 2.20817 1.90181 2.15795 2.00773 2.23858 1.85310 2.19147 1.99764 1.91493 1.81512 1.89477 1.91995 1.92004 1.91005 2.26446 2.10862 2.14342 1.88029 2.25917 1.98994 2.14923 2.14401 2.07898 2.07819 2.12602 2.14258 2.03854 2.10206 1.84495 1.92507 1.92339 1.92005 1.92388 1.92510 1.92183 1.83907 1.91601 1.92275 1.93688 1.92497 -0.97344 0.88735 3.10890 1.11798 -1.01673 -3.07000 -1.39952 3.00060 0.75527 -2.82951 -0.87997 1.32408 0.01325 -3.11647 -3.13854 -0.02111 -3.10827 1.10000 -1.02970 -1.02232 -3.09537 1.11511 0.16129 -2.97196 3.12027 -0.01298 1.09160 -3.04595 -0.94416 -1.84222 0.30342 2.40521 0.02123 3.13653 2.98661 -0.18128 -3.12998 0.00177 0.00094 3.14102 -0.00027 3.13070 -3.13381 -0.00284 3.12955 -0.00688 0.00099 -3.13544 -3.13946 0.00154 -0.00302 3.13798 3.13833 -0.00169 -0.00266 3.14050 -0.00002 0.00005 0.00006 -0.00006 -0.00023 -0.00009 -0.00002 -0.00016 -0.00004 -0.00009 -0.00011 -0.00016 -0.00011 -0.00010 -0.00007 -0.00009 -0.00013 -0.00002 -0.00003 -0.00002 -0.00009 -0.00001 -0.00008 -0.00000 -0.00001 -0.00009 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00005 -0.00002 -0.00004 0.00007 -0.00006 0.00002 0.00000 -0.00032 0.00012 0.00010 0.00000 -0.00010 0.00002 -0.00001 0.00004 -0.00002 0.00011 -0.00006 -0.00005 -0.00001 -0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00005 0.00000 0.00004 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00016 -0.00008 -0.00009 0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00008 0.00001 0.00007 0.00006 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00000 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00047 0.00027 0.00017 -0.00108 -0.00015 0.00009 -0.00055 0.00005 -0.00037 -0.00001 -0.00061 -0.00035 -0.00032 -0.00003 -0.00019 -0.00025 -0.00006 -0.00012 -0.00001 -0.00020 -0.00004 -0.00015 -0.00000 0.00000 -0.00022 -0.00011 -0.00005 -0.00002 -0.00025 -0.00123 -0.00034 0.00044 -0.00085 0.00057 0.00011 0.00015 0.00003 -0.00193 0.00292 0.00098 0.00007 -0.00018 0.00009 0.00006 0.00012 -0.00019 -0.00087 -0.00037 0.00025 0.00007 0.00039 0.00059 -0.00022 0.00000 0.00021 -0.00009 0.00003 0.00007 -0.00019 -0.00013 0.00032 -0.00009 -0.00002 0.00011 -0.00004 -0.00009 0.00013 0.00013 -0.00010 -0.00004 -0.00023 0.00007 0.00016 0.00012 0.00005 -0.00030 -0.00003 0.00024 -0.00010 -0.00306 -0.00237 -0.00239 0.00125 0.00206 0.00141 0.00151 0.00090 0.00021 0.01559 0.01554 0.01625 -0.00042 0.00040 0.00061 0.00111 -0.00285 -0.00261 -0.00272 0.00521 0.00515 0.00539 -0.00502 -0.00404 0.00014 0.00111 0.00192 0.00088 0.00188 -0.00400 -0.00503 -0.00403 -0.00139 -0.00085 0.00373 0.00427 0.00107 -0.00008 0.00025 0.00011 -0.00042 -0.00116 0.00052 -0.00022 -0.00058 -0.00083 0.00032 0.00007 0.00015 -0.00017 0.00039 0.00008 -0.00044 -0.00030 -0.00013 0.00001 -0.00001 0.00047 0.00027 0.00017 -0.00108 -0.00015 0.00009 -0.00055 0.00005 -0.00037 -0.00001 -0.00061 -0.00035 -0.00032 -0.00003 -0.00019 -0.00025 -0.00006 -0.00012 -0.00001 -0.00020 -0.00004 -0.00015 -0.00000 0.00000 -0.00022 -0.00011 -0.00005 -0.00002 -0.00025 -0.00123 -0.00034 0.00044 -0.00085 0.00057 0.00011 0.00015 0.00003 -0.00193 0.00292 0.00098 0.00007 -0.00019 0.00009 0.00006 0.00012 -0.00019 -0.00087 -0.00037 0.00025 0.00007 0.00039 0.00059 -0.00022 0.00000 0.00021 -0.00009 0.00003 0.00007 -0.00019 -0.00013 0.00032 -0.00009 -0.00002 0.00011 -0.00004 -0.00009 0.00013 0.00013 -0.00010 -0.00004 -0.00023 0.00007 0.00016 0.00012 0.00005 -0.00030 -0.00003 0.00024 -0.00010 -0.00306 -0.00237 -0.00239 0.00125 0.00206 0.00141 0.00151 0.00090 0.00021 0.01559 0.01554 0.01625 -0.00042 0.00040 0.00061 0.00111 -0.00285 -0.00261 -0.00272 0.00521 0.00515 0.00539 -0.00502 -0.00404 0.00014 0.00111 0.00192 0.00088 0.00189 -0.00400 -0.00504 -0.00403 -0.00139 -0.00085 0.00373 0.00427 0.00107 -0.00008 0.00025 0.00011 -0.00042 -0.00116 0.00052 -0.00022 -0.00058 -0.00083 0.00032 0.00008 0.00015 -0.00017 0.00039 0.00008 -0.00044 -0.00030 -0.00013 0.00001 3.31972 3.97260 3.52206 3.03938 3.00999 2.81331 2.59617 2.62651 2.74651 2.75841 2.27023 2.63209 2.72211 2.61394 2.48233 2.54818 2.63480 2.05399 2.05840 2.59121 2.65223 2.04415 2.63158 2.04692 2.05588 2.06414 2.06117 2.06233 2.05582 2.05862 1.77293 1.88474 1.79951 1.92432 1.76755 2.00241 2.06577 1.87931 2.11778 2.14187 2.20915 1.90188 2.15776 2.00782 2.23864 1.85322 2.19129 1.99677 1.91456 1.81537 1.89484 1.92034 1.92063 1.90982 2.26447 2.10883 2.14333 1.88032 2.25925 1.98975 2.14910 2.14433 2.07889 2.07816 2.12613 2.14255 2.03845 2.10219 1.84508 1.92497 1.92334 1.91983 1.92395 1.92526 1.92195 1.83912 1.91571 1.92272 1.93712 1.92488 -0.97650 0.88499 3.10651 1.11923 -1.01467 -3.06859 -1.39802 3.00150 0.75549 -2.81393 -0.86443 1.34033 0.01283 -3.11607 -3.13793 -0.02000 -3.11113 1.09739 -1.03242 -1.01711 -3.09022 1.12051 0.15627 -2.97600 3.12041 -0.01187 1.09351 -3.04507 -0.94227 -1.84622 0.29838 2.40118 0.01985 3.13568 2.99034 -0.17701 -3.12891 0.00168 0.00119 3.14114 -0.00069 3.12954 -3.13329 -0.00306 3.12896 -0.00771 0.00131 -3.13536 -3.13931 0.00137 -0.00262 3.13806 3.13789 -0.00200 -0.00279 3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000321 0.000059 0.046231 0.009541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.194409e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 521 A 502 A 502 809 521 83 83 2011.0132920500 29 29 29 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 -0.0372899425 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.237654 0.000000 7.824357 2.101961 0.000000 5.207008 4.698744 4.534954 0.000000 6.782132 3.015782 1.608282 3.327324 0.000000 8.851443 2.910845 1.593388 4.738411 2.474773 0.000000 7.341432 4.215791 3.811972 2.277221 3.182440 3.248563 0.000000 8.557420 2.967603 1.488820 5.835069 2.608840 2.647365 5.257640 0.000000 5.784854 2.787790 3.452034 2.240071 3.033329 3.716565 2.338534 4.836707 0.000000 3.997797 3.559696 4.778610 3.525612 4.344038 5.638554 4.681671 5.765737 2.435777 0.000000 4.413091 3.410169 4.195288 2.259783 3.520208 4.835430 3.434862 5.388378 1.393164 1.313609 0.000000 6.880117 1.863648 3.077951 3.621566 3.374066 3.197230 2.963391 4.398365 1.440661 3.071582 2.530844 0.000000 3.962475 4.520177 4.777518 1.373789 3.663566 5.340654 3.379205 5.959389 2.228810 2.408427 1.394405 3.626909 0.000000 6.181687 3.758206 3.693588 1.390180 2.884971 3.628740 1.201361 5.130678 1.383407 3.539678 2.259974 2.489491 2.231493 0.000000 2.730536 5.576860 5.843139 2.485219 4.633235 6.576764 4.683485 6.861687 3.535982 2.862887 2.404896 4.873474 1.371212 3.577822 0.000000 1.756727 5.630288 6.261558 3.664001 5.275715 7.192488 5.675394 7.145028 4.028381 2.406365 2.658098 5.145146 2.327423 4.492355 1.403607 0.000000 2.720860 4.755768 5.790515 4.042256 5.139714 6.774554 5.653441 6.645104 3.592830 1.348539 2.245744 4.400072 2.696653 4.458399 2.443441 1.392651 0.000000 5.904730 3.713089 2.671704 3.618241 1.453367 3.870901 4.267583 3.140106 3.688094 4.204439 3.616806 4.263127 3.562939 3.678281 4.134268 4.628466 4.650276 0.000000 9.526832 4.318605 2.678328 5.016365 2.962766 1.459881 3.376245 3.459239 4.593032 6.674105 5.697920 4.378337 5.891470 4.066549 7.090007 7.915561 7.716977 4.317357 0.000000 7.794898 2.453877 3.180698 3.915811 3.601736 2.743536 2.577872 4.554877 2.062514 4.099232 3.384404 1.086955 4.262755 2.577082 5.593677 6.041721 5.407970 4.752996 3.801326 0.000000 6.932938 2.375284 4.025793 4.289190 4.394400 4.179479 3.822254 5.226834 2.082274 2.988797 2.817673 1.089322 4.073653 3.282687 5.202228 5.255288 4.321680 5.140706 5.403810 1.782813 0.000000 2.913110 6.506050 6.532438 2.844954 5.167797 7.201094 5.121753 7.520400 4.389279 3.944619 3.404381 5.782802 2.161542 4.145823 1.081741 2.187959 3.435103 4.595411 7.530301 6.407060 6.180455 0.000000 2.859004 5.251283 6.474058 5.122313 5.977040 7.546695 6.655728 7.191112 4.492697 2.075819 3.221527 5.092631 3.779834 5.472610 3.422282 2.154353 1.083181 5.413420 8.579729 6.146049 4.857285 4.331852 0.000000 5.544499 4.570754 3.541781 3.168006 2.037639 4.484684 4.189251 4.133506 3.898736 4.443446 3.701072 4.768035 3.227623 3.591124 3.634661 4.367520 4.708598 1.087920 4.684420 5.212514 5.647180 3.871897 5.566674 0.000000 5.181259 3.346894 2.965412 3.697525 2.099332 4.320652 4.596016 3.441978 3.423910 3.358897 3.059848 3.974697 3.248394 3.781328 3.707882 3.901287 3.739898 1.092414 5.040223 4.684252 4.683287 4.350370 4.411255 1.786147 0.000000 6.622238 4.240068 2.933947 4.673700 2.096902 4.213904 5.165858 2.865920 4.700385 5.123565 4.658045 5.104590 4.633637 4.697500 5.098163 5.502107 5.506320 1.090786 4.558580 5.544721 5.983090 5.489110 6.161753 1.787199 1.791644 0.000000 10.067694 4.833392 2.944231 5.815152 3.321112 2.101919 4.386255 3.240593 5.458308 7.360703 6.455941 5.223581 6.624450 4.985238 7.736818 8.526209 8.343074 4.489450 1.091364 4.740347 6.247993 8.140617 9.166301 4.913665 5.300856 4.466377 0.000000 10.298762 4.876863 3.536680 5.561087 3.940352 2.038810 3.598310 4.341824 5.054882 7.289936 6.288763 4.710999 6.523586 4.494001 7.787132 8.640892 8.405128 5.339919 1.087902 3.920848 5.650618 8.231386 9.274017 5.670916 6.007086 5.634983 1.786952 0.000000 8.908829 4.600082 2.976110 4.236366 2.645091 2.096367 2.767701 3.921486 4.271102 6.376140 5.280070 4.404883 5.236905 3.477322 6.385067 7.340686 7.316258 3.917939 1.089506 3.917469 5.470692 6.714734 8.252106 4.047245 4.724232 4.285857 1.797044 1.786815 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2455,-.6082,-.7123;1.6236,-1.4574,1.4036;2.5665,-.9081,-.3929;-.815,2.1133,-.4352;1.4938,-.1221,-1.2973;3.5277,.2817,.0535;1.2731,2.6042,.3295;3.1741,-2.1016,-1.0434;.0291,.819,1.1866;-1.8562,-.7076,1.4055;-1.2365,.3242,.8794;1.0147,.1896,2.028;-1.7397,1.1442,-.13;.2975,1.9043,.3717;-2.9785,.9132,-.6704;-3.6474,-.1889,-.1155;-3.0787,-.9601,.8951;.4947,-.8324,-2.0781;4.1008,1.2281,-.899;1.854,.87,2.1463;.5818,-.041,3.0006;-3.403,1.5215,-1.4578;-3.6153,-1.8055,1.3082;-.0641,-.065,-2.6094;-.173,-1.3925,-1.4194;.979,-1.5053,-2.7869;4.6935,.6966,-1.6456;4.7398,1.8808,-.3081;3.3052,1.804,-1.3706; 0.5879664 0.1787500 0.1701243 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= 502 RedAO= T EigKep= 3.23D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 9.23D-07 NBFU= 501 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= 518 516 516 516 518 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2034.79293645772 -2034.79293645767 0.000000000050 -2034.79293646 2 2.029471248193e+03 -8.827505613045e+03 2.752261223884e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549194615 LenY= 7548922653 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8951 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.85D-14 1.11D-09 XBig12= 2.30D+02 7.94D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.85D-14 1.11D-09 XBig12= 3.77D+01 7.90D-01. 87 vectors produced by pass 2 Test12= 3.85D-14 1.11D-09 XBig12= 3.56D-01 5.69D-02. 87 vectors produced by pass 3 Test12= 3.85D-14 1.11D-09 XBig12= 1.91D-03 4.20D-03. 87 vectors produced by pass 4 Test12= 3.85D-14 1.11D-09 XBig12= 8.39D-06 3.22D-04. 81 vectors produced by pass 5 Test12= 3.85D-14 1.11D-09 XBig12= 1.95D-08 1.46D-05. 41 vectors produced by pass 6 Test12= 3.85D-14 1.11D-09 XBig12= 3.52D-11 4.71D-07. 5 vectors produced by pass 7 Test12= 3.85D-14 1.11D-09 XBig12= 5.32D-14 2.57D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 562 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.459 35.177 231.380 19.080 -17.939 213.426 326.483 41.560 276.453 22.041 -28.188 251.405 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16481.400S 2024-09-21T20:57:32.000 -101.57043 -88.87378 -77.20008 -19.21884 -19.16907 -19.16806 -19.13745 -19.10800 -14.40194 -14.34675 -10.35935 -10.27516 -10.27024 -10.26615 -10.26004 -10.23371 -10.22891 -10.22660 -10.22257 -9.48483 -7.96062 -7.24955 -7.23959 -7.23931 -6.68172 -5.92433 -5.92070 -5.91447 -4.84412 -4.84351 -4.84213 -1.16964 -1.09873 -1.07377 -1.04854 -1.01699 -0.99156 -0.96950 -0.89347 -0.82976 -0.81506 -0.76896 -0.74518 -0.71299 -0.70565 -0.68235 -0.66411 -0.62898 -0.58556 -0.57857 -0.55725 -0.53655 -0.52894 -0.52299 -0.50226 -0.49020 -0.48307 -0.47571 -0.46572 -0.45976 -0.45675 -0.45091 -0.44814 -0.43970 -0.43297 -0.43028 -0.42524 -0.39687 -0.38837 -0.37945 -0.36686 -0.36328 -0.34352 -0.33963 -0.33107 -0.32895 -0.32404 -0.31687 -0.31448 -0.30597 -0.30011 -0.27625 -0.24890 -0.06011 -0.03461 -0.01976 -0.00947 -0.00224 0.00323 0.00988 0.01367 0.02425 0.02644 0.02778 0.03285 0.03984 0.04401 0.05008 0.05464 0.05478 0.05966 0.06272 0.06710 0.06960 0.07773 0.08020 0.08501 0.08698 0.08866 0.09400 0.10082 0.10409 0.10616 0.10954 0.11025 0.11391 0.11970 0.12178 0.12437 0.12800 0.13265 0.13512 0.13941 0.14137 0.14539 0.15099 0.15297 0.15689 0.15888 0.16454 0.16809 0.17091 0.17922 0.18372 0.18559 0.18783 0.19210 0.19547 0.19813 0.20064 0.20616 0.21041 0.21474 0.21529 0.21899 0.22081 0.22671 0.22755 0.23264 0.23856 0.24046 0.24809 0.24972 0.25462 0.26522 0.26794 0.26840 0.27264 0.27675 0.27783 0.28041 0.28499 0.28777 0.29157 0.29969 0.30141 0.30668 0.30931 0.31524 0.31568 0.31840 0.32744 0.32886 0.33370 0.33809 0.33886 0.34279 0.34614 0.35832 0.36258 0.36501 0.37494 0.38116 0.38885 0.39278 0.39800 0.40314 0.40613 0.41360 0.42854 0.43366 0.44154 0.45446 0.45601 0.46069 0.46653 0.47828 0.49163 0.49717 0.50118 0.50761 0.52866 0.53694 0.54316 0.55439 0.55736 0.56226 0.57372 0.58617 0.58938 0.59349 0.61333 0.61802 0.62392 0.63227 0.63603 0.65092 0.65143 0.65753 0.66532 0.67105 0.67700 0.68442 0.68811 0.69417 0.70445 0.71906 0.72686 0.73653 0.74058 0.74956 0.75404 0.76591 0.77563 0.78250 0.79706 0.80240 0.81970 0.82223 0.83164 0.84631 0.84906 0.85596 0.86030 0.87073 0.87892 0.89298 0.90622 0.91108 0.92192 0.92642 0.93603 0.94271 0.94458 0.95177 0.96495 0.97639 0.97953 0.99013 0.99957 1.00920 1.01229 1.03328 1.04669 1.06032 1.06287 1.07836 1.08295 1.08942 1.10007 1.10542 1.11457 1.11885 1.13907 1.14321 1.15219 1.16340 1.16831 1.17964 1.18810 1.19161 1.20737 1.21645 1.23200 1.23974 1.24785 1.25680 1.26546 1.27362 1.28402 1.29573 1.31107 1.32887 1.34512 1.36217 1.39163 1.40218 1.41524 1.41906 1.44068 1.46219 1.47423 1.48291 1.49913 1.51370 1.53635 1.55639 1.56188 1.57595 1.58288 1.59051 1.59696 1.60199 1.61843 1.62983 1.63742 1.64494 1.65855 1.66893 1.67858 1.69169 1.69681 1.70788 1.71229 1.72851 1.73922 1.74356 1.75970 1.76595 1.78871 1.80661 1.82901 1.83281 1.84027 1.85055 1.85858 1.87546 1.88680 1.89541 1.90208 1.91696 1.93285 1.96767 1.97065 1.99363 2.00244 2.01652 2.02198 2.03656 2.04189 2.05551 2.07506 2.10906 2.12950 2.14371 2.15766 2.16956 2.18675 2.19431 2.20640 2.21993 2.24288 2.26576 2.27790 2.36778 2.37861 2.43970 2.44674 2.44977 2.46380 2.49815 2.50530 2.50745 2.52471 2.52711 2.53014 2.54373 2.55131 2.57149 2.57398 2.61415 2.63082 2.64054 2.66442 2.66894 2.68415 2.70853 2.71967 2.74070 2.75854 2.76857 2.77930 2.78994 2.79131 2.82278 2.82988 2.83949 2.84681 2.85611 2.86508 2.87371 2.87799 2.89985 2.90937 2.94000 2.94171 2.95817 2.97776 2.99903 3.01420 3.02076 3.03987 3.06282 3.07140 3.08472 3.09198 3.10190 3.11143 3.14520 3.15657 3.18768 3.20864 3.22674 3.25815 3.27914 3.36431 3.37267 3.42431 3.46119 3.50380 3.56998 3.58540 3.59176 3.60860 3.69310 3.71544 3.75707 3.78101 3.79339 3.79943 3.81561 3.82259 3.93529 3.95063 3.95715 3.98131 4.02628 4.03759 4.08009 4.14094 4.37586 4.51910 4.85354 4.94850 5.00369 5.02359 5.03083 5.06170 5.07237 5.11518 5.12578 5.17545 5.19997 5.23415 5.26962 5.44336 5.45022 5.49216 5.75484 5.92999 7.27631 7.94800 9.77179 13.95857 13.99051 14.11160 17.35399 17.46728 17.47415 23.61101 23.83487 23.84188 23.87084 23.90937 23.93543 23.99400 24.01743 24.11786 25.82569 26.08044 26.61098 35.53925 35.70154 49.88266 49.89928 49.92173 49.92993 50.04662 163.38211 189.14199 215.76341 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 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.421627 0.004858 0.185651 -0.141862 -0.329499 -0.243081 -0.383123 -0.243842 0.220870 -0.141594 -0.236760 -0.512672 -0.044372 0.272375 -0.283550 0.356951 -0.413904 -0.274869 -0.301174 0.276053 0.256465 0.204299 0.185363 0.186946 0.198297 0.203237 0.192500 0.188188 0.196624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl S P O O O O O N N C C C C C C C C C 0.421627 0.004858 0.185651 -0.141862 -0.329499 -0.243081 -0.383123 -0.243842 0.220870 -0.141594 -0.236760 0.019846 -0.044372 0.272375 -0.079251 0.356951 -0.228541 0.313610 0.276138 0.00000 -1.79571119e+00 1.17919348e+00 -7.41881531e-03 3.07458808e+02 3.51765103e+01 2.31380463e+02 1.90795235e+01 -1.79388644e+01 2.13425966e+02 -15.7092 -4.2882 -0.0033 -0.0023 -0.0022 13.4414 20.9497 36.2985 57.5865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9680 35.9436 57.3146 73.0595 76.3834 94.8420 113.4630 114.3039 133.2611 142.6780 160.5248 172.1029 196.5586 207.5373 239.9625 276.8810 283.5591 295.7686 331.8444 365.8420 377.2376 384.3869 390.0197 440.0408 445.1681 458.5846 561.6339 574.2847 599.6994 618.8440 647.0356 689.7346 710.2076 733.4331 746.9084 761.7784 770.1063 789.8036 888.6164 898.4734 925.6438 930.0303 1007.1678 1010.3578 1030.5800 1086.1899 1092.9969 1138.9180 1166.3287 1171.1560 1188.5678 1191.3950 1213.3322 1232.2144 1281.8675 1315.7593 1317.5913 1373.3909 1390.0325 1445.6930 1465.7385 1471.7018 1474.0099 1479.0880 1480.0161 1482.8506 1485.5518 1493.2785 1636.4203 1654.4232 1808.5782 3043.1339 3053.6967 3099.7983 3126.0318 3141.8454 3158.7422 3163.2291 3173.4999 3200.1561 3217.4441 6.7235 5.6865 3.6668 2.5775 3.2844 6.0498 2.0584 1.8619 6.3827 1.5340 5.3838 5.7155 4.9071 5.6142 9.0490 6.7192 3.7828 5.2321 9.2828 10.6826 9.1600 8.4727 9.8901 9.1293 4.8412 7.4810 13.0834 9.8988 4.1805 6.7734 7.1330 5.9979 9.5636 8.8016 9.8580 8.0521 8.5796 8.6199 2.0822 1.4413 1.3816 9.6925 11.6272 4.6803 9.9047 4.4114 1.9276 4.5234 1.2512 1.2574 1.4307 1.3170 8.4312 3.5806 1.6568 2.1876 1.3360 3.7731 2.9039 2.6323 1.3614 1.1241 1.1257 1.0459 1.0518 1.0534 1.0502 2.8443 9.1548 8.8312 12.4854 1.0314 1.0293 1.0609 1.1073 1.1081 1.1071 1.1085 1.1089 1.0932 1.0959 0.0014 0.0043 0.0071 0.0081 0.0113 0.0321 0.0156 0.0143 0.0668 0.0184 0.0817 0.0997 0.1117 0.1425 0.3070 0.3035 0.1792 0.2697 0.6023 0.8424 0.7680 0.7376 0.8864 1.0415 0.5653 0.9269 2.4315 1.9235 0.8858 1.5283 1.7595 1.6812 2.8421 2.7895 3.2402 2.7531 2.9979 3.1681 0.9687 0.6855 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2034.7929365 3.631E-9 7.977E-5 0.1997845 0.219 -2034.5739365 -2034.5729923 -2034.6426993 -0.3265842,-7.0603719,7.3869561,-8.5779574,1.9256952,8.5439216 C01 [X(C9H10Cl1N2O5P1S1)] -1.7141853 -1.1608467 0.5737026 -1.0235576 0.2679976 0.1129515 0.2957811 -0.1558589 -0.0216675 0.1646365 -0.0321075 -0.125737 -0.4426015 -0.1700882 -0.0601692 -0.3717092 -0.5176593 -0.1230516 -0.0712258 -0.3045356 -0.5006253 3.1190009 0.0876495 0.2870439 0.1674257 2.8015688 -0.1835343 0.2280345 0.6484784 2.8039035 -1.9497703 0.5315982 -0.1748398 0.5424117 -0.4583671 0.231174 0.1673741 0.1851177 -0.707357 -1.6017652 0.3509687 0.5342257 0.1399236 -0.9218204 -0.0550943 0.5172152 -0.3078809 -1.3157253 -1.4781262 0.399446 -0.5997891 0.6100486 -1.0961353 0.4818508 -0.7098393 0.2297517 -1.4023016 -2.0135441 0.811733 -0.6281187 0.71879 -0.9714432 0.3647085 -0.6042814 0.4389334 -0.8885075 -1.1354698 -0.3251708 -0.0573947 -0.4239011 -1.6160246 -0.015893 -0.1137236 -0.2086334 -0.9590716 -1.7659116 0.1837507 0.0274504 0.5025108 -0.7246338 0.2587951 -0.1389907 0.7210976 -1.1435816 -0.5199674 -0.0380216 0.1821013 0.0548686 -0.3269654 -0.0354531 -0.0442227 0.0254837 -0.5305602 1.8612494 -0.3562224 0.21176 -0.3979775 0.3176511 -0.0066547 -0.4847249 0.2582936 0.0960414 0.7334803 0.4790189 -0.4644403 0.5651779 0.7492667 -0.1333292 -0.7105022 -0.3175658 0.3904846 0.3706412 -0.2203689 0.3345644 -0.4827514 0.3532792 -0.1828736 1.2424047 -0.4391677 0.4281334 3.0316122 -1.1813459 0.6575726 -0.9973718 1.2647791 -0.6451899 0.4383641 -0.9190397 1.880904 0.0900515 -0.0187457 -0.0450828 -0.1070791 -0.0437451 -0.0425127 0.1042091 -0.0765325 0.0927669 1.2787461 -0.4294235 -0.0985684 -0.2577708 0.0283706 0.0645756 -0.6843527 0.2302333 -0.1550781 -0.17573 0.115729 -0.2478669 -0.0556248 0.0174042 -0.0366986 0.3674363 -0.2090651 0.3600652 0.7773844 -0.3359405 -0.2604721 -0.4007097 0.5643722 0.254565 -0.0911939 0.1190245 0.3376211 0.5332959 -0.1053191 0.2727634 -0.0856214 0.352551 -0.1577778 0.5244432 -0.2573454 0.9387705 0.0444387 -0.0393806 0.0349602 -0.0335827 -0.0043979 0.0357361 0.0116802 0.0684106 0.1325213 0.0643632 -0.0816032 -0.0411856 -0.1423965 -0.0055951 -0.0166898 0.0749638 0.0355737 0.0427093 0.1482502 0.0054476 0.0301529 0.0195823 0.1860621 0.0176594 0.0223985 0.0198645 0.1082857 0.0392282 0.0473156 -0.0375351 0.0579053 0.1252116 0.0382848 -0.0559573 0.0424655 0.080633 0.0149858 0.028721 0.0861188 -0.0074334 0.0385513 0.0629104 0.1060339 0.0420698 0.0060108 -0.020485 0.0457197 -0.023001 0.058392 0.0707527 -0.0552291 -0.1200203 0.002468 -0.0454269 0.0025749 -0.0698184 -0.0058458 0.0223972 -0.0805819 -0.0921908 -0.0045275 -0.0494966 0.0945207 0.0317846 -0.0437687 -0.0776972 -0.1005072 -0.049541 -0.0622635 -0.0945594 0.0246784 -0.0035482 0.0088656 0.099972 -0.0361967 0.1197787 0.006648 0.0072469 -0.0212254 -0.0307788 0.0173688 -0.0230245 -0.0398497 0.0865383 -0.0105568 0.0963005 0.0485968 -0.019847 0.0602047 -0.03322 313.5961238|-30.1954528|204.2051521|5.588081|-16.782581|234.4639616 0.000023825 -0.000007457 0.000000961 -0.000078828 0.000088047 -0.000043706 0.000161108 -0.000131734 0.000126602 0.000144806 0.000008170 -0.000105552 -0.000036656 -0.000054291 0.000030219 -0.000094701 0.000256985 0.000082668 -0.000099183 0.000038958 -0.000029271 -0.000048179 -0.000075715 -0.000036352 -0.000087886 0.000299045 0.000004513 -0.000044509 0.000019714 0.000088134 0.000086649 -0.000183096 0.000083285 -0.000001304 -0.000250620 0.000060142 -0.000045917 -0.000020192 -0.000157570 -0.000017688 -0.000049888 -0.000027521 -0.000073857 0.000053340 -0.000005624 0.000112558 -0.000040135 -0.000031288 0.000013078 -0.000011309 0.000051013 0.000052412 0.000106823 -0.000087751 -0.000037872 -0.000069543 -0.000095469 0.000004882 0.000052500 0.000017736 0.000008237 0.000054314 0.000013705 0.000019483 -0.000026648 -0.000012182 0.000017584 0.000000709 -0.000010486 -0.000011309 -0.000007960 -0.000010273 0.000056831 -0.000011565 0.000080297 -0.000009424 -0.000034167 0.000005054 -0.000021399 -0.000002987 -0.000001242 -0.000009851 0.000005862 0.000017127 0.000017111 -0.000007161 -0.000007170 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3285,.5087,.0332;1.6046,.7533,-2.0299;2.4525,1.3015,-.1863;-.7272,-1.5511,1.3363;1.3708,1.0049,.9663;3.5153,.1447,.08;1.4359,-2.1768,.9965;2.9369,2.7084,-.2384;.145,-1.2142,-.6993;-1.8126,-.1986,-1.7334;-1.1675,-.7481,-.7296;1.1454,-1.0259,-1.7188;-1.6873,-.9681,.5454;.4236,-1.6911,.569;-2.973,-.6031,.8524;-3.6694,-.0132,-.214;-3.0811,.1705,-1.4628;.277,1.9236,1.2343;4.0789,-.1153,1.4014;2.0321,-1.5904,-1.4419;.7679,-1.3725,-2.68;-3.4123,-.7509,1.8298;-3.6396,.6274,-2.2707;-.2682,1.4957,2.073;-.377,1.9987,.3626;.6674,2.9067,1.5004;4.5835,.7768,1.7763;4.7973,-.9191,1.2555;3.2901,-.4326,2.0827; Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H10ClN2O5PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3285,.5087,.0332;1.6046,.7533,-2.0299;2.4525,1.3015,-.1863;-.7272,-1.5511,1.3363;1.3708,1.0049,.9663;3.5154,.1447,.08;1.4359,-2.1768,.9965;2.9369,2.7084,-.2384;.145,-1.2142,-.6993;-1.8126,-.1986,-1.7334;-1.1675,-.7481,-.7296;1.1454,-1.0259,-1.7188;-1.6873,-.9681,.5454;.4236,-1.6911,.569;-2.973,-.6031,.8524;-3.6694,-.0132,-.214;-3.0811,.1704,-1.4628;.277,1.9236,1.2343;4.0789,-.1153,1.4014;2.0321,-1.5904,-1.442;.7679,-1.3725,-2.68;-3.4123,-.7509,1.8298;-3.6396,.6274,-2.2707;-.2682,1.4957,2.073;-.377,1.9987,.3626;.6674,2.9067,1.5004;4.5835,.7768,1.7763;4.7973,-.9191,1.2555;3.2901,-.4326,2.0827; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Azamethiphos CONF38 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 521 A 502 A 502 809 521 83 83 2011.0132920500 29 29 29 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 -0.0372899425 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.237654 0.000000 7.824357 2.101961 0.000000 5.207008 4.698744 4.534954 0.000000 6.782132 3.015782 1.608282 3.327324 0.000000 8.851443 2.910845 1.593388 4.738411 2.474773 0.000000 7.341432 4.215791 3.811972 2.277221 3.182440 3.248563 0.000000 8.557420 2.967603 1.488820 5.835069 2.608840 2.647365 5.257640 0.000000 5.784854 2.787790 3.452034 2.240071 3.033329 3.716565 2.338534 4.836707 0.000000 3.997797 3.559696 4.778610 3.525612 4.344038 5.638554 4.681671 5.765737 2.435777 0.000000 4.413091 3.410169 4.195288 2.259783 3.520208 4.835430 3.434862 5.388378 1.393164 1.313609 0.000000 6.880117 1.863648 3.077951 3.621566 3.374066 3.197230 2.963391 4.398365 1.440661 3.071582 2.530844 0.000000 3.962475 4.520177 4.777518 1.373789 3.663566 5.340654 3.379205 5.959389 2.228810 2.408427 1.394405 3.626909 0.000000 6.181687 3.758206 3.693588 1.390180 2.884971 3.628740 1.201361 5.130678 1.383407 3.539678 2.259974 2.489491 2.231493 0.000000 2.730536 5.576860 5.843139 2.485219 4.633235 6.576764 4.683485 6.861687 3.535982 2.862887 2.404896 4.873474 1.371212 3.577822 0.000000 1.756727 5.630288 6.261558 3.664001 5.275715 7.192488 5.675394 7.145028 4.028381 2.406365 2.658098 5.145146 2.327423 4.492355 1.403607 0.000000 2.720860 4.755768 5.790515 4.042256 5.139714 6.774554 5.653441 6.645104 3.592830 1.348539 2.245744 4.400072 2.696653 4.458399 2.443441 1.392651 0.000000 5.904730 3.713089 2.671704 3.618241 1.453367 3.870901 4.267583 3.140106 3.688094 4.204439 3.616806 4.263127 3.562939 3.678281 4.134268 4.628466 4.650276 0.000000 9.526832 4.318605 2.678328 5.016365 2.962766 1.459881 3.376245 3.459239 4.593032 6.674105 5.697920 4.378337 5.891470 4.066549 7.090007 7.915561 7.716977 4.317357 0.000000 7.794898 2.453877 3.180698 3.915811 3.601736 2.743536 2.577872 4.554877 2.062514 4.099232 3.384404 1.086955 4.262755 2.577082 5.593677 6.041721 5.407970 4.752996 3.801326 0.000000 6.932938 2.375284 4.025793 4.289190 4.394400 4.179479 3.822254 5.226834 2.082274 2.988797 2.817673 1.089322 4.073653 3.282687 5.202228 5.255288 4.321680 5.140706 5.403810 1.782813 0.000000 2.913110 6.506050 6.532438 2.844954 5.167797 7.201094 5.121753 7.520400 4.389279 3.944619 3.404381 5.782802 2.161542 4.145823 1.081741 2.187959 3.435103 4.595411 7.530301 6.407060 6.180455 0.000000 2.859004 5.251283 6.474058 5.122313 5.977040 7.546695 6.655728 7.191112 4.492697 2.075819 3.221527 5.092631 3.779834 5.472610 3.422282 2.154353 1.083181 5.413420 8.579729 6.146049 4.857285 4.331852 0.000000 5.544499 4.570754 3.541781 3.168006 2.037639 4.484684 4.189251 4.133506 3.898736 4.443446 3.701072 4.768035 3.227623 3.591124 3.634661 4.367520 4.708598 1.087920 4.684420 5.212514 5.647180 3.871897 5.566674 0.000000 5.181259 3.346894 2.965412 3.697525 2.099332 4.320652 4.596016 3.441978 3.423910 3.358897 3.059848 3.974697 3.248394 3.781328 3.707882 3.901287 3.739898 1.092414 5.040223 4.684252 4.683287 4.350370 4.411255 1.786147 0.000000 6.622238 4.240068 2.933947 4.673700 2.096902 4.213904 5.165858 2.865920 4.700385 5.123565 4.658045 5.104590 4.633637 4.697500 5.098163 5.502107 5.506320 1.090786 4.558580 5.544721 5.983090 5.489110 6.161753 1.787199 1.791644 0.000000 10.067694 4.833392 2.944231 5.815152 3.321112 2.101919 4.386255 3.240593 5.458308 7.360703 6.455941 5.223581 6.624450 4.985238 7.736818 8.526209 8.343074 4.489450 1.091364 4.740347 6.247993 8.140617 9.166301 4.913665 5.300856 4.466377 0.000000 10.298762 4.876863 3.536680 5.561087 3.940352 2.038810 3.598310 4.341824 5.054882 7.289936 6.288763 4.710999 6.523586 4.494001 7.787132 8.640892 8.405128 5.339919 1.087902 3.920848 5.650618 8.231386 9.274017 5.670916 6.007086 5.634983 1.786952 0.000000 8.908829 4.600082 2.976110 4.236366 2.645091 2.096367 2.767701 3.921486 4.271102 6.376140 5.280070 4.404883 5.236905 3.477322 6.385067 7.340686 7.316258 3.917939 1.089506 3.917469 5.470692 6.714734 8.252106 4.047245 4.724232 4.285857 1.797044 1.786815 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2455,-.6082,-.7123;1.6236,-1.4574,1.4036;2.5665,-.9081,-.3929;-.815,2.1133,-.4352;1.4938,-.1221,-1.2973;3.5277,.2817,.0535;1.2731,2.6042,.3295;3.1741,-2.1016,-1.0434;.0291,.819,1.1866;-1.8562,-.7076,1.4055;-1.2365,.3242,.8794;1.0147,.1896,2.028;-1.7397,1.1442,-.13;.2975,1.9043,.3717;-2.9785,.9132,-.6704;-3.6474,-.1889,-.1155;-3.0787,-.9601,.8951;.4947,-.8324,-2.0781;4.1008,1.2281,-.899;1.854,.87,2.1463;.5818,-.041,3.0006;-3.403,1.5215,-1.4578;-3.6153,-1.8055,1.3082;-.0641,-.065,-2.6094;-.173,-1.3925,-1.4194;.979,-1.5053,-2.7869;4.6935,.6966,-1.6456;4.7398,1.8808,-.3081;3.3052,1.804,-1.3706; 0.5879664 0.1787500 0.1701243 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= 502 RedAO= T EigKep= 3.23D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 9.23D-07 NBFU= 501 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= 518 516 516 516 518 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2034.79293645762 -2034.79293646 1 2.029471248190e+03 -8.827505610825e+03 2.752261221667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549194615 LenY= 7548922653 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. PT243.800S 2024-09-21T20:58:27.000 -101.57043 -88.87378 -77.20008 -19.21884 -19.16907 -19.16806 -19.13745 -19.10800 -14.40194 -14.34675 -10.35935 -10.27516 -10.27024 -10.26615 -10.26004 -10.23371 -10.22891 -10.22660 -10.22257 -9.48483 -7.96062 -7.24955 -7.23959 -7.23931 -6.68172 -5.92433 -5.92070 -5.91447 -4.84412 -4.84351 -4.84213 -1.16964 -1.09873 -1.07377 -1.04854 -1.01699 -0.99156 -0.96950 -0.89347 -0.82976 -0.81506 -0.76896 -0.74518 -0.71299 -0.70565 -0.68235 -0.66411 -0.62898 -0.58556 -0.57857 -0.55725 -0.53655 -0.52894 -0.52299 -0.50226 -0.49020 -0.48307 -0.47571 -0.46572 -0.45976 -0.45675 -0.45091 -0.44814 -0.43970 -0.43297 -0.43028 -0.42524 -0.39687 -0.38837 -0.37945 -0.36686 -0.36328 -0.34352 -0.33963 -0.33107 -0.32895 -0.32404 -0.31687 -0.31448 -0.30597 -0.30011 -0.27625 -0.24890 -0.06011 -0.03461 -0.01976 -0.00947 -0.00224 0.00323 0.00988 0.01367 0.02425 0.02644 0.02778 0.03285 0.03984 0.04401 0.05008 0.05464 0.05478 0.05966 0.06272 0.06710 0.06960 0.07773 0.08020 0.08501 0.08698 0.08866 0.09400 0.10082 0.10409 0.10616 0.10954 0.11025 0.11391 0.11970 0.12178 0.12437 0.12800 0.13265 0.13512 0.13941 0.14137 0.14539 0.15099 0.15297 0.15689 0.15888 0.16454 0.16809 0.17091 0.17922 0.18372 0.18559 0.18783 0.19210 0.19547 0.19813 0.20064 0.20616 0.21041 0.21474 0.21529 0.21899 0.22081 0.22671 0.22755 0.23264 0.23856 0.24046 0.24809 0.24972 0.25462 0.26522 0.26794 0.26840 0.27264 0.27675 0.27783 0.28041 0.28499 0.28777 0.29157 0.29969 0.30141 0.30668 0.30931 0.31524 0.31568 0.31840 0.32744 0.32886 0.33370 0.33809 0.33886 0.34279 0.34614 0.35832 0.36258 0.36501 0.37494 0.38116 0.38885 0.39278 0.39800 0.40314 0.40613 0.41360 0.42854 0.43366 0.44154 0.45446 0.45601 0.46069 0.46653 0.47828 0.49163 0.49717 0.50118 0.50761 0.52866 0.53694 0.54316 0.55439 0.55736 0.56226 0.57372 0.58617 0.58938 0.59349 0.61333 0.61802 0.62392 0.63227 0.63603 0.65092 0.65143 0.65753 0.66532 0.67105 0.67700 0.68442 0.68811 0.69417 0.70445 0.71906 0.72686 0.73653 0.74058 0.74956 0.75404 0.76591 0.77563 0.78250 0.79706 0.80240 0.81970 0.82223 0.83164 0.84631 0.84906 0.85596 0.86030 0.87073 0.87892 0.89298 0.90622 0.91108 0.92192 0.92642 0.93603 0.94271 0.94458 0.95177 0.96495 0.97639 0.97953 0.99013 0.99957 1.00920 1.01229 1.03328 1.04669 1.06032 1.06287 1.07836 1.08295 1.08942 1.10007 1.10542 1.11457 1.11885 1.13907 1.14321 1.15219 1.16340 1.16831 1.17964 1.18810 1.19161 1.20737 1.21645 1.23200 1.23974 1.24785 1.25680 1.26546 1.27362 1.28402 1.29573 1.31107 1.32887 1.34512 1.36217 1.39163 1.40218 1.41524 1.41906 1.44068 1.46219 1.47423 1.48291 1.49913 1.51370 1.53635 1.55639 1.56188 1.57595 1.58288 1.59051 1.59696 1.60199 1.61843 1.62983 1.63742 1.64494 1.65855 1.66893 1.67858 1.69169 1.69681 1.70788 1.71229 1.72851 1.73922 1.74356 1.75970 1.76595 1.78871 1.80661 1.82901 1.83281 1.84027 1.85055 1.85858 1.87546 1.88680 1.89541 1.90208 1.91696 1.93285 1.96767 1.97065 1.99363 2.00244 2.01652 2.02198 2.03656 2.04189 2.05551 2.07506 2.10906 2.12950 2.14371 2.15766 2.16956 2.18675 2.19431 2.20640 2.21993 2.24288 2.26576 2.27790 2.36778 2.37861 2.43970 2.44674 2.44977 2.46380 2.49815 2.50530 2.50745 2.52471 2.52711 2.53014 2.54373 2.55131 2.57149 2.57398 2.61415 2.63082 2.64054 2.66442 2.66894 2.68415 2.70853 2.71967 2.74070 2.75854 2.76857 2.77930 2.78994 2.79131 2.82278 2.82988 2.83949 2.84681 2.85611 2.86508 2.87371 2.87799 2.89985 2.90937 2.94000 2.94171 2.95817 2.97776 2.99903 3.01420 3.02076 3.03987 3.06282 3.07140 3.08472 3.09198 3.10190 3.11143 3.14520 3.15657 3.18768 3.20864 3.22674 3.25815 3.27914 3.36431 3.37267 3.42431 3.46119 3.50380 3.56998 3.58540 3.59176 3.60860 3.69310 3.71544 3.75707 3.78101 3.79339 3.79943 3.81561 3.82259 3.93529 3.95063 3.95715 3.98131 4.02628 4.03759 4.08009 4.14094 4.37586 4.51910 4.85354 4.94850 5.00369 5.02359 5.03083 5.06170 5.07237 5.11518 5.12578 5.17545 5.19997 5.23415 5.26962 5.44336 5.45022 5.49216 5.75484 5.92999 7.27631 7.94800 9.77179 13.95857 13.99051 14.11160 17.35399 17.46728 17.47415 23.61101 23.83487 23.84188 23.87084 23.90937 23.93543 23.99400 24.01743 24.11786 25.82569 26.08044 26.61098 35.53925 35.70154 49.88266 49.89928 49.92173 49.92993 50.04662 163.38211 189.14199 215.76341 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 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.421627 0.004858 0.185651 -0.141862 -0.329499 -0.243081 -0.383123 -0.243842 0.220870 -0.141594 -0.236761 -0.512672 -0.044372 0.272375 -0.283550 0.356951 -0.413904 -0.274869 -0.301174 0.276053 0.256465 0.204299 0.185363 0.186946 0.198297 0.203237 0.192500 0.188188 0.196624 -0.00000 -4.5642 2.9972 -0.0189 5.4604 -138.5425 -149.1310 -120.8164 12.1726 2.8277 -2.3651 -2.3792 -12.9677 15.3469 12.1726 2.8277 -2.3651 30.7907 2.0859 -7.6758 -43.8805 76.9377 -8.9472 9.1374 13.7387 2.4450 -10.2320 -6086.3069 -1494.2269 -981.3938 282.8980 -44.9842 70.7809 -23.8009 25.6194 18.6115 -1290.7433 -1171.5071 -405.5605 -108.6139 24.0906 25.1446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Azamethiphos CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2034.7929365 RMSD=7.450e-10 Dipole=-1.7141852,-1.1608468,0.5737027 Quadrupole=-0.3265843,-7.0603719,7.3869562,-8.5779572,1.9256947,8.5439214 PG=C01 [X(C9H10Cl1N2O5P1S1)] 0 -5.3284795637 0.5087152947 0.0331723609 0 1.6046070363 0.7533153138 -2.0298616733 0 2.4525126775 1.3015285282 -0.1862893761 0 -0.7271588615 -1.5510649834 1.3362776515 0 1.3708053317 1.0048600101 0.9663030677 0 3.5153496978 0.1446621564 0.0800253493 0 1.4358936694 -2.1767703307 0.9965273145 0 2.9369426218 2.7083678716 -0.2384045526 0 0.1450487483 -1.2142091316 -0.699330694 0 -1.8126016113 -0.1986333149 -1.7333615861 0 -1.1674748828 -0.7480856782 -0.7296274375 0 1.1454465727 -1.0258910736 -1.7187638048 0 -1.6873291442 -0.9680514043 0.545414787 0 0.4236466921 -1.6910886336 0.5690483601 0 -2.9729534051 -0.6031364906 0.8523846464 0 -3.6693921084 -0.0132431096 -0.2139699628 0 -3.0811250885 0.1704503242 -1.4628398207 0 0.2769883904 1.9235525476 1.2343389872 0 4.0789129346 -0.1153261558 1.4014093207 0 2.0320947313 -1.5904270431 -1.4419495928 0 0.7678682796 -1.3725286353 -2.6799610134 0 -3.412282579 -0.7508664493 1.8297943063 0 -3.6396399453 0.6273608671 -2.2706613823 0 -0.2681926184 1.4957193544 2.0729725749 0 -0.3770339352 1.9987244762 0.3625750488 0 0.6674296436 2.9066982456 1.5004098425 0 4.5835330494 0.7767861943 1.7763346339 0 4.7973169477 -0.9191430903 1.255451466 0 3.2901339536 -0.4325976953 2.0827248845 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H10ClN2O5PS)] 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3285,.5087,.0332;1.6046,.7533,-2.0299;2.4525,1.3015,-.1863;-.7272,-1.5511,1.3363;1.3708,1.0049,.9663;3.5154,.1447,.08;1.4359,-2.1768,.9965;2.9369,2.7084,-.2384;.145,-1.2142,-.6993;-1.8126,-.1986,-1.7334;-1.1675,-.7481,-.7296;1.1454,-1.0259,-1.7188;-1.6873,-.9681,.5454;.4236,-1.6911,.569;-2.973,-.6031,.8524;-3.6694,-.0132,-.214;-3.0811,.1704,-1.4628;.277,1.9236,1.2343;4.0789,-.1153,1.4014;2.0321,-1.5904,-1.442;.7679,-1.3725,-2.68;-3.4123,-.7509,1.8298;-3.6396,.6274,-2.2707;-.2682,1.4957,2.073;-.377,1.9987,.3626;.6674,2.9067,1.5004;4.5835,.7768,1.7763;4.7973,-.9191,1.2555;3.2901,-.4326,2.0827; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Azamethiphos CONF38 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 521 A 502 A 502 809 521 83 83 2011.0132920500 29 29 29 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 -0.0372899425 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.237654 0.000000 7.824357 2.101961 0.000000 5.207008 4.698744 4.534954 0.000000 6.782132 3.015782 1.608282 3.327324 0.000000 8.851443 2.910845 1.593388 4.738411 2.474773 0.000000 7.341432 4.215791 3.811972 2.277221 3.182440 3.248563 0.000000 8.557420 2.967603 1.488820 5.835069 2.608840 2.647365 5.257640 0.000000 5.784854 2.787790 3.452034 2.240071 3.033329 3.716565 2.338534 4.836707 0.000000 3.997797 3.559696 4.778610 3.525612 4.344038 5.638554 4.681671 5.765737 2.435777 0.000000 4.413091 3.410169 4.195288 2.259783 3.520208 4.835430 3.434862 5.388378 1.393164 1.313609 0.000000 6.880117 1.863648 3.077951 3.621566 3.374066 3.197230 2.963391 4.398365 1.440661 3.071582 2.530844 0.000000 3.962475 4.520177 4.777518 1.373789 3.663566 5.340654 3.379205 5.959389 2.228810 2.408427 1.394405 3.626909 0.000000 6.181687 3.758206 3.693588 1.390180 2.884971 3.628740 1.201361 5.130678 1.383407 3.539678 2.259974 2.489491 2.231493 0.000000 2.730536 5.576860 5.843139 2.485219 4.633235 6.576764 4.683485 6.861687 3.535982 2.862887 2.404896 4.873474 1.371212 3.577822 0.000000 1.756727 5.630288 6.261558 3.664001 5.275715 7.192488 5.675394 7.145028 4.028381 2.406365 2.658098 5.145146 2.327423 4.492355 1.403607 0.000000 2.720860 4.755768 5.790515 4.042256 5.139714 6.774554 5.653441 6.645104 3.592830 1.348539 2.245744 4.400072 2.696653 4.458399 2.443441 1.392651 0.000000 5.904730 3.713089 2.671704 3.618241 1.453367 3.870901 4.267583 3.140106 3.688094 4.204439 3.616806 4.263127 3.562939 3.678281 4.134268 4.628466 4.650276 0.000000 9.526832 4.318605 2.678328 5.016365 2.962766 1.459881 3.376245 3.459239 4.593032 6.674105 5.697920 4.378337 5.891470 4.066549 7.090007 7.915561 7.716977 4.317357 0.000000 7.794898 2.453877 3.180698 3.915811 3.601736 2.743536 2.577872 4.554877 2.062514 4.099232 3.384404 1.086955 4.262755 2.577082 5.593677 6.041721 5.407970 4.752996 3.801326 0.000000 6.932938 2.375284 4.025793 4.289190 4.394400 4.179479 3.822254 5.226834 2.082274 2.988797 2.817673 1.089322 4.073653 3.282687 5.202228 5.255288 4.321680 5.140706 5.403810 1.782813 0.000000 2.913110 6.506050 6.532438 2.844954 5.167797 7.201094 5.121753 7.520400 4.389279 3.944619 3.404381 5.782802 2.161542 4.145823 1.081741 2.187959 3.435103 4.595411 7.530301 6.407060 6.180455 0.000000 2.859004 5.251283 6.474058 5.122313 5.977040 7.546695 6.655728 7.191112 4.492697 2.075819 3.221527 5.092631 3.779834 5.472610 3.422282 2.154353 1.083181 5.413420 8.579729 6.146049 4.857285 4.331852 0.000000 5.544499 4.570754 3.541781 3.168006 2.037639 4.484684 4.189251 4.133506 3.898736 4.443446 3.701072 4.768035 3.227623 3.591124 3.634661 4.367520 4.708598 1.087920 4.684420 5.212514 5.647180 3.871897 5.566674 0.000000 5.181259 3.346894 2.965412 3.697525 2.099332 4.320652 4.596016 3.441978 3.423910 3.358897 3.059848 3.974697 3.248394 3.781328 3.707882 3.901287 3.739898 1.092414 5.040223 4.684252 4.683287 4.350370 4.411255 1.786147 0.000000 6.622238 4.240068 2.933947 4.673700 2.096902 4.213904 5.165858 2.865920 4.700385 5.123565 4.658045 5.104590 4.633637 4.697500 5.098163 5.502107 5.506320 1.090786 4.558580 5.544721 5.983090 5.489110 6.161753 1.787199 1.791644 0.000000 10.067694 4.833392 2.944231 5.815152 3.321112 2.101919 4.386255 3.240593 5.458308 7.360703 6.455941 5.223581 6.624450 4.985238 7.736818 8.526209 8.343074 4.489450 1.091364 4.740347 6.247993 8.140617 9.166301 4.913665 5.300856 4.466377 0.000000 10.298762 4.876863 3.536680 5.561087 3.940352 2.038810 3.598310 4.341824 5.054882 7.289936 6.288763 4.710999 6.523586 4.494001 7.787132 8.640892 8.405128 5.339919 1.087902 3.920848 5.650618 8.231386 9.274017 5.670916 6.007086 5.634983 1.786952 0.000000 8.908829 4.600082 2.976110 4.236366 2.645091 2.096367 2.767701 3.921486 4.271102 6.376140 5.280070 4.404883 5.236905 3.477322 6.385067 7.340686 7.316258 3.917939 1.089506 3.917469 5.470692 6.714734 8.252106 4.047245 4.724232 4.285857 1.797044 1.786815 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2455,-.6082,-.7123;1.6236,-1.4574,1.4036;2.5665,-.9081,-.3929;-.815,2.1133,-.4352;1.4938,-.1221,-1.2973;3.5277,.2817,.0535;1.2731,2.6042,.3295;3.1741,-2.1016,-1.0434;.0291,.819,1.1866;-1.8562,-.7076,1.4055;-1.2365,.3242,.8794;1.0147,.1896,2.028;-1.7397,1.1442,-.13;.2975,1.9043,.3717;-2.9785,.9132,-.6704;-3.6474,-.1889,-.1155;-3.0787,-.9601,.8951;.4947,-.8324,-2.0781;4.1008,1.2281,-.899;1.854,.87,2.1463;.5818,-.041,3.0006;-3.403,1.5215,-1.4578;-3.6153,-1.8055,1.3082;-.0641,-.065,-2.6094;-.173,-1.3925,-1.4194;.979,-1.5053,-2.7869;4.6935,.6966,-1.6456;4.7398,1.8808,-.3081;3.3052,1.804,-1.3706; 0.5879664 0.1787500 0.1701243 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= 502 RedAO= T EigKep= 3.23D-06 NBF= 502 NBsUse= 501 1.00D-06 EigRej= 9.23D-07 NBFU= 501 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= 518 516 516 516 518 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2034.79293645762 -2034.79293646 1 2.029471248190e+03 -8.827505610825e+03 2.752261221667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549194615 LenY= 7548922653 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5262 273.93 0.2529 0.000 81 85 -0.14411 83 84 0.68667 -2034.62660342 2 Singlet-A 5.1351 241.45 0.0048 0.000 80 84 0.26102 82 84 0.65312 3 Singlet-A 5.2961 234.10 0.1551 0.000 81 84 0.17690 83 85 0.66907 4 Singlet-A 5.5253 224.39 0.0025 0.000 80 84 0.61976 82 84 -0.24264 82 85 0.15549 82 86 -0.11717 5 Singlet-A 5.5765 222.33 0.0459 0.000 81 84 0.12783 82 85 0.14278 82 86 -0.13495 83 86 0.64053 6 Singlet-A 5.6291 220.26 0.0039 0.000 80 84 -0.15586 82 85 0.45878 82 86 -0.42136 83 86 -0.22332 7 Singlet-A 5.7350 216.19 0.0076 0.000 83 87 0.27878 83 88 0.60894 83 89 0.15375 8 Singlet-A 5.9001 210.14 0.0135 0.000 80 85 0.19374 82 85 0.22162 82 86 0.23673 83 87 0.53027 83 88 -0.23202 9 Singlet-A 5.9207 209.41 0.0052 0.000 80 85 0.30198 82 85 0.31472 82 86 0.36412 83 87 -0.34414 83 88 0.18260 10 Singlet-A 6.1020 203.19 0.0032 0.000 83 88 -0.13223 83 89 0.67189 PT7591.200S 2024-09-21T21:28:06.000 -101.57043 -88.87378 -77.20008 -19.21884 -19.16907 -19.16806 -19.13745 -19.10800 -14.40194 -14.34675 -10.35935 -10.27516 -10.27024 -10.26615 -10.26004 -10.23371 -10.22891 -10.22660 -10.22257 -9.48483 -7.96062 -7.24955 -7.23959 -7.23931 -6.68172 -5.92433 -5.92070 -5.91447 -4.84412 -4.84351 -4.84213 -1.16964 -1.09873 -1.07377 -1.04854 -1.01699 -0.99156 -0.96950 -0.89347 -0.82976 -0.81506 -0.76896 -0.74518 -0.71299 -0.70565 -0.68235 -0.66411 -0.62898 -0.58556 -0.57857 -0.55725 -0.53655 -0.52894 -0.52299 -0.50226 -0.49020 -0.48307 -0.47571 -0.46572 -0.45976 -0.45675 -0.45091 -0.44814 -0.43970 -0.43297 -0.43028 -0.42524 -0.39687 -0.38837 -0.37945 -0.36686 -0.36328 -0.34352 -0.33963 -0.33107 -0.32895 -0.32404 -0.31687 -0.31448 -0.30597 -0.30011 -0.27625 -0.24890 -0.06011 -0.03461 -0.01976 -0.00947 -0.00224 0.00323 0.00988 0.01367 0.02425 0.02644 0.02778 0.03285 0.03984 0.04401 0.05008 0.05464 0.05478 0.05966 0.06272 0.06710 0.06960 0.07773 0.08020 0.08501 0.08698 0.08866 0.09400 0.10082 0.10409 0.10616 0.10954 0.11025 0.11391 0.11970 0.12178 0.12437 0.12800 0.13265 0.13512 0.13941 0.14137 0.14539 0.15099 0.15297 0.15689 0.15888 0.16454 0.16809 0.17091 0.17922 0.18372 0.18559 0.18783 0.19210 0.19547 0.19813 0.20064 0.20616 0.21041 0.21474 0.21529 0.21899 0.22081 0.22671 0.22755 0.23264 0.23856 0.24046 0.24809 0.24972 0.25462 0.26522 0.26794 0.26840 0.27264 0.27675 0.27783 0.28041 0.28499 0.28777 0.29157 0.29969 0.30141 0.30668 0.30931 0.31524 0.31568 0.31840 0.32744 0.32886 0.33370 0.33809 0.33886 0.34279 0.34614 0.35832 0.36258 0.36501 0.37494 0.38116 0.38885 0.39278 0.39800 0.40314 0.40613 0.41360 0.42854 0.43366 0.44154 0.45446 0.45601 0.46069 0.46653 0.47828 0.49163 0.49717 0.50118 0.50761 0.52866 0.53694 0.54316 0.55439 0.55736 0.56226 0.57372 0.58617 0.58938 0.59349 0.61333 0.61802 0.62392 0.63227 0.63603 0.65092 0.65143 0.65753 0.66532 0.67105 0.67700 0.68442 0.68811 0.69417 0.70445 0.71906 0.72686 0.73653 0.74058 0.74956 0.75404 0.76591 0.77563 0.78250 0.79706 0.80240 0.81970 0.82223 0.83164 0.84631 0.84906 0.85596 0.86030 0.87073 0.87892 0.89298 0.90622 0.91108 0.92192 0.92642 0.93603 0.94271 0.94458 0.95177 0.96495 0.97639 0.97953 0.99013 0.99957 1.00920 1.01229 1.03328 1.04669 1.06032 1.06287 1.07836 1.08295 1.08942 1.10007 1.10542 1.11457 1.11885 1.13907 1.14321 1.15219 1.16340 1.16831 1.17964 1.18810 1.19161 1.20737 1.21645 1.23200 1.23974 1.24785 1.25680 1.26546 1.27362 1.28402 1.29573 1.31107 1.32887 1.34512 1.36217 1.39163 1.40218 1.41524 1.41906 1.44068 1.46219 1.47423 1.48291 1.49913 1.51370 1.53635 1.55639 1.56188 1.57595 1.58288 1.59051 1.59696 1.60199 1.61843 1.62983 1.63742 1.64494 1.65855 1.66893 1.67858 1.69169 1.69681 1.70788 1.71229 1.72851 1.73922 1.74356 1.75970 1.76595 1.78871 1.80661 1.82901 1.83281 1.84027 1.85055 1.85858 1.87546 1.88680 1.89541 1.90208 1.91696 1.93285 1.96767 1.97065 1.99363 2.00244 2.01652 2.02198 2.03656 2.04189 2.05551 2.07506 2.10906 2.12950 2.14371 2.15766 2.16956 2.18675 2.19431 2.20640 2.21993 2.24288 2.26576 2.27790 2.36778 2.37861 2.43970 2.44674 2.44977 2.46380 2.49815 2.50530 2.50745 2.52471 2.52711 2.53014 2.54373 2.55131 2.57149 2.57398 2.61415 2.63082 2.64054 2.66442 2.66894 2.68415 2.70853 2.71967 2.74070 2.75854 2.76857 2.77930 2.78994 2.79131 2.82278 2.82988 2.83949 2.84681 2.85611 2.86508 2.87371 2.87799 2.89985 2.90937 2.94000 2.94171 2.95817 2.97776 2.99903 3.01420 3.02076 3.03987 3.06282 3.07140 3.08472 3.09198 3.10190 3.11143 3.14520 3.15657 3.18768 3.20864 3.22674 3.25815 3.27914 3.36431 3.37267 3.42431 3.46119 3.50380 3.56998 3.58540 3.59176 3.60860 3.69310 3.71544 3.75707 3.78101 3.79339 3.79943 3.81561 3.82259 3.93529 3.95063 3.95715 3.98131 4.02628 4.03759 4.08009 4.14094 4.37586 4.51910 4.85354 4.94850 5.00369 5.02359 5.03083 5.06170 5.07237 5.11518 5.12578 5.17545 5.19997 5.23415 5.26962 5.44336 5.45022 5.49216 5.75484 5.92999 7.27631 7.94800 9.77179 13.95857 13.99051 14.11160 17.35399 17.46728 17.47415 23.61101 23.83487 23.84188 23.87084 23.90937 23.93543 23.99400 24.01743 24.11786 25.82569 26.08044 26.61098 35.53925 35.70154 49.88266 49.89928 49.92173 49.92993 50.04662 163.38211 189.14199 215.76341 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 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 0.421627 0.004858 0.185651 -0.141862 -0.329499 -0.243081 -0.383123 -0.243842 0.220870 -0.141594 -0.236761 -0.512672 -0.044372 0.272375 -0.283550 0.356951 -0.413904 -0.274869 -0.301174 0.276053 0.256465 0.204299 0.185363 0.186946 0.198297 0.203237 0.192500 0.188188 0.196624 -0.00000 -4.5642 2.9972 -0.0189 5.4604 -138.5425 -149.1310 -120.8164 12.1726 2.8277 -2.3651 -2.3792 -12.9677 15.3469 12.1726 2.8277 -2.3651 30.7907 2.0859 -7.6758 -43.8805 76.9377 -8.9472 9.1374 13.7387 2.4450 -10.2320 -6086.3069 -1494.2269 -981.3938 282.8980 -44.9842 70.7809 -23.8009 25.6194 18.6115 -1290.7433 -1171.5071 -405.5605 -108.6139 24.0906 25.1446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Azamethiphos CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2034.7929365 RMSD=7.935e-10 PG=C01 [X(C9H10Cl1N2O5P1S1)] 0 -5.3284795637 0.5087152947 0.0331723609 0 1.6046070363 0.7533153138 -2.0298616733 0 2.4525126775 1.3015285282 -0.1862893761 0 -0.7271588615 -1.5510649834 1.3362776515 0 1.3708053317 1.0048600101 0.9663030677 0 3.5153496978 0.1446621564 0.0800253493 0 1.4358936694 -2.1767703307 0.9965273145 0 2.9369426218 2.7083678716 -0.2384045526 0 0.1450487483 -1.2142091316 -0.699330694 0 -1.8126016113 -0.1986333149 -1.7333615861 0 -1.1674748828 -0.7480856782 -0.7296274375 0 1.1454465727 -1.0258910736 -1.7187638048 0 -1.6873291442 -0.9680514043 0.545414787 0 0.4236466921 -1.6910886336 0.5690483601 0 -2.9729534051 -0.6031364906 0.8523846464 0 -3.6693921084 -0.0132431096 -0.2139699628 0 -3.0811250885 0.1704503242 -1.4628398207 0 0.2769883904 1.9235525476 1.2343389872 0 4.0789129346 -0.1153261558 1.4014093207 0 2.0320947313 -1.5904270431 -1.4419495928 0 0.7678682796 -1.3725286353 -2.6799610134 0 -3.412282579 -0.7508664493 1.8297943063 0 -3.6396399453 0.6273608671 -2.2706613823 0 -0.2681926184 1.4957193544 2.0729725749 0 -0.3770339352 1.9987244762 0.3625750488 0 0.6674296436 2.9066982456 1.5004098425 0 4.5835330494 0.7767861943 1.7763346339 0 4.7973169477 -0.9191430903 1.255451466 0 3.2901339536 -0.4325976953 2.0827248845 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H10ClN2O5PS)] 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3285,.5087,.0332;1.6046,.7533,-2.0299;2.4525,1.3015,-.1863;-.7272,-1.5511,1.3363;1.3708,1.0049,.9663;3.5154,.1447,.08;1.4359,-2.1768,.9965;2.9369,2.7084,-.2384;.145,-1.2142,-.6993;-1.8126,-.1986,-1.7334;-1.1675,-.7481,-.7296;1.1454,-1.0259,-1.7188;-1.6873,-.9681,.5454;.4236,-1.6911,.569;-2.973,-.6031,.8524;-3.6694,-.0132,-.214;-3.0811,.1704,-1.4628;.277,1.9236,1.2343;4.0789,-.1153,1.4014;2.0321,-1.5904,-1.442;.7679,-1.3725,-2.68;-3.4123,-.7509,1.8298;-3.6396,.6274,-2.2707;-.2682,1.4957,2.073;-.377,1.9987,.3626;.6674,2.9067,1.5004;4.5835,.7768,1.7763;4.7973,-.9191,1.2555;3.2901,-.4326,2.0827; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Azamethiphos CONF38 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 969 A 855 A 855 1257 969 83 83 2011.0132920500 29 29 29 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 -0.0372899425 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.237654 0.000000 7.824357 2.101961 0.000000 5.207008 4.698744 4.534954 0.000000 6.782132 3.015782 1.608282 3.327324 0.000000 8.851443 2.910845 1.593388 4.738411 2.474773 0.000000 7.341432 4.215791 3.811972 2.277221 3.182440 3.248563 0.000000 8.557420 2.967603 1.488820 5.835069 2.608840 2.647365 5.257640 0.000000 5.784854 2.787790 3.452034 2.240071 3.033329 3.716565 2.338534 4.836707 0.000000 3.997797 3.559696 4.778610 3.525612 4.344038 5.638554 4.681671 5.765737 2.435777 0.000000 4.413091 3.410169 4.195288 2.259783 3.520208 4.835430 3.434862 5.388378 1.393164 1.313609 0.000000 6.880117 1.863648 3.077951 3.621566 3.374066 3.197230 2.963391 4.398365 1.440661 3.071582 2.530844 0.000000 3.962475 4.520177 4.777518 1.373789 3.663566 5.340654 3.379205 5.959389 2.228810 2.408427 1.394405 3.626909 0.000000 6.181687 3.758206 3.693588 1.390180 2.884971 3.628740 1.201361 5.130678 1.383407 3.539678 2.259974 2.489491 2.231493 0.000000 2.730536 5.576860 5.843139 2.485219 4.633235 6.576764 4.683485 6.861687 3.535982 2.862887 2.404896 4.873474 1.371212 3.577822 0.000000 1.756727 5.630288 6.261558 3.664001 5.275715 7.192488 5.675394 7.145028 4.028381 2.406365 2.658098 5.145146 2.327423 4.492355 1.403607 0.000000 2.720860 4.755768 5.790515 4.042256 5.139714 6.774554 5.653441 6.645104 3.592830 1.348539 2.245744 4.400072 2.696653 4.458399 2.443441 1.392651 0.000000 5.904730 3.713089 2.671704 3.618241 1.453367 3.870901 4.267583 3.140106 3.688094 4.204439 3.616806 4.263127 3.562939 3.678281 4.134268 4.628466 4.650276 0.000000 9.526832 4.318605 2.678328 5.016365 2.962766 1.459881 3.376245 3.459239 4.593032 6.674105 5.697920 4.378337 5.891470 4.066549 7.090007 7.915561 7.716977 4.317357 0.000000 7.794898 2.453877 3.180698 3.915811 3.601736 2.743536 2.577872 4.554877 2.062514 4.099232 3.384404 1.086955 4.262755 2.577082 5.593677 6.041721 5.407970 4.752996 3.801326 0.000000 6.932938 2.375284 4.025793 4.289190 4.394400 4.179479 3.822254 5.226834 2.082274 2.988797 2.817673 1.089322 4.073653 3.282687 5.202228 5.255288 4.321680 5.140706 5.403810 1.782813 0.000000 2.913110 6.506050 6.532438 2.844954 5.167797 7.201094 5.121753 7.520400 4.389279 3.944619 3.404381 5.782802 2.161542 4.145823 1.081741 2.187959 3.435103 4.595411 7.530301 6.407060 6.180455 0.000000 2.859004 5.251283 6.474058 5.122313 5.977040 7.546695 6.655728 7.191112 4.492697 2.075819 3.221527 5.092631 3.779834 5.472610 3.422282 2.154353 1.083181 5.413420 8.579729 6.146049 4.857285 4.331852 0.000000 5.544499 4.570754 3.541781 3.168006 2.037639 4.484684 4.189251 4.133506 3.898736 4.443446 3.701072 4.768035 3.227623 3.591124 3.634661 4.367520 4.708598 1.087920 4.684420 5.212514 5.647180 3.871897 5.566674 0.000000 5.181259 3.346894 2.965412 3.697525 2.099332 4.320652 4.596016 3.441978 3.423910 3.358897 3.059848 3.974697 3.248394 3.781328 3.707882 3.901287 3.739898 1.092414 5.040223 4.684252 4.683287 4.350370 4.411255 1.786147 0.000000 6.622238 4.240068 2.933947 4.673700 2.096902 4.213904 5.165858 2.865920 4.700385 5.123565 4.658045 5.104590 4.633637 4.697500 5.098163 5.502107 5.506320 1.090786 4.558580 5.544721 5.983090 5.489110 6.161753 1.787199 1.791644 0.000000 10.067694 4.833392 2.944231 5.815152 3.321112 2.101919 4.386255 3.240593 5.458308 7.360703 6.455941 5.223581 6.624450 4.985238 7.736818 8.526209 8.343074 4.489450 1.091364 4.740347 6.247993 8.140617 9.166301 4.913665 5.300856 4.466377 0.000000 10.298762 4.876863 3.536680 5.561087 3.940352 2.038810 3.598310 4.341824 5.054882 7.289936 6.288763 4.710999 6.523586 4.494001 7.787132 8.640892 8.405128 5.339919 1.087902 3.920848 5.650618 8.231386 9.274017 5.670916 6.007086 5.634983 1.786952 0.000000 8.908829 4.600082 2.976110 4.236366 2.645091 2.096367 2.767701 3.921486 4.271102 6.376140 5.280070 4.404883 5.236905 3.477322 6.385067 7.340686 7.316258 3.917939 1.089506 3.917469 5.470692 6.714734 8.252106 4.047245 4.724232 4.285857 1.797044 1.786815 0.000000 C9H10ClN2O5PS 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 0 314.5984609999999 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;1;9;10;4;5;6;7;8;3;2;20;21;22;23;24;25;26;27;28;29/rA:29nCl0S0P0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2455,-.6082,-.7123;1.6236,-1.4574,1.4036;2.5665,-.9081,-.3929;-.815,2.1133,-.4352;1.4938,-.1221,-1.2973;3.5277,.2817,.0535;1.2731,2.6042,.3295;3.1741,-2.1016,-1.0434;.0291,.819,1.1866;-1.8562,-.7076,1.4055;-1.2365,.3242,.8794;1.0147,.1896,2.028;-1.7397,1.1442,-.13;.2975,1.9043,.3717;-2.9785,.9132,-.6704;-3.6474,-.1889,-.1155;-3.0787,-.9601,.8951;.4947,-.8324,-2.0781;4.1008,1.2281,-.899;1.854,.87,2.1463;.5818,-.041,3.0006;-3.403,1.5215,-1.4578;-3.6153,-1.8055,1.3082;-.0641,-.065,-2.6094;-.173,-1.3925,-1.4194;.979,-1.5053,-2.7869;4.6935,.6966,-1.6456;4.7398,1.8808,-.3081;3.3052,1.804,-1.3706; 0.5879664 0.1787500 0.1701243 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= 855 RedAO= T EigKep= 1.82D-06 NBF= 855 NBsUse= 854 1.00D-06 EigRej= 6.26D-07 NBFU= 854 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= 955 955 955 955 955 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -2034.79578257861 -2034.89770605609 -0.101923477477 -2034.89641722242 0.001288833666 -2034.89971684763 -0.003299625207 -2034.89977436568 -0.000057518049 -2034.89979067554 -0.000016309858 -2034.89979178627 -0.000001110732 -2034.89979190873 -0.000000122467 -2034.89979192208 -0.000000013344 -2034.89979192390 -0.000000001818 -2034.89979192352 0.000000000375 -2034.89979192377 -0.000000000254 -2034.89979192 12 2.029060628737e+03 -8.827971539051e+03 2.753030913878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547852883 LenY= 7546912953 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. PT8178S 2024-09-21T21:57:56.000 -101.56795 -88.87143 -77.18295 -19.21750 -19.16706 -19.16638 -19.13539 -19.10438 -14.39947 -14.34447 -10.35534 -10.27185 -10.26721 -10.26287 -10.25714 -10.23089 -10.22607 -10.22417 -10.21983 -9.48250 -7.95733 -7.24647 -7.23766 -7.23736 -6.66057 -5.92061 -5.91733 -5.91213 -4.82348 -4.82300 -4.82092 -1.16469 -1.09061 -1.06917 -1.04280 -1.01307 -0.98249 -0.96549 -0.88963 -0.82628 -0.81052 -0.76517 -0.74003 -0.70909 -0.70219 -0.67879 -0.66075 -0.62579 -0.58204 -0.57479 -0.55429 -0.53477 -0.52462 -0.51976 -0.49863 -0.48773 -0.48037 -0.47321 -0.46404 -0.45707 -0.45477 -0.44853 -0.44657 -0.43827 -0.43072 -0.42759 -0.42229 -0.39450 -0.38622 -0.37781 -0.36461 -0.36171 -0.34234 -0.33843 -0.32955 -0.32760 -0.32276 -0.31505 -0.31355 -0.30443 -0.29884 -0.27563 -0.24721 -0.05932 -0.03465 -0.02084 -0.00754 -0.00343 0.00252 0.00918 0.01378 0.02343 0.02552 0.02696 0.03117 0.03819 0.04217 0.04931 0.05145 0.05251 0.05799 0.06074 0.06428 0.06758 0.07532 0.07720 0.08270 0.08490 0.08635 0.09076 0.09905 0.10179 0.10382 0.10601 0.10807 0.11230 0.11757 0.11815 0.12153 0.12526 0.13028 0.13317 0.13645 0.13807 0.14161 0.14646 0.14846 0.15154 0.15363 0.16066 0.16389 0.16745 0.17335 0.17793 0.17913 0.18135 0.18696 0.19007 0.19342 0.19450 0.19967 0.20224 0.20670 0.20938 0.21054 0.21215 0.21670 0.22221 0.22302 0.22893 0.23098 0.23553 0.24116 0.24406 0.24914 0.25437 0.25514 0.25658 0.25893 0.26447 0.26539 0.26707 0.27248 0.27560 0.28079 0.28130 0.28662 0.28878 0.29238 0.29365 0.29952 0.30497 0.30810 0.31173 0.31258 0.31703 0.32081 0.32402 0.32990 0.33156 0.33581 0.34394 0.34568 0.34949 0.35337 0.35969 0.36176 0.36647 0.36959 0.37322 0.37930 0.38128 0.38393 0.38840 0.39795 0.40209 0.40255 0.40917 0.40939 0.41503 0.41959 0.42204 0.43203 0.43427 0.43917 0.44608 0.45550 0.45948 0.46156 0.47552 0.47779 0.48214 0.48537 0.49012 0.49514 0.50131 0.50610 0.51103 0.51470 0.52138 0.52482 0.52614 0.53422 0.53883 0.54517 0.55100 0.55522 0.56008 0.56403 0.57102 0.57516 0.57794 0.58242 0.58765 0.59589 0.60299 0.60485 0.60908 0.61867 0.62516 0.62949 0.63609 0.64266 0.64758 0.65216 0.65373 0.65901 0.66418 0.66680 0.66895 0.68267 0.68610 0.69356 0.69780 0.70032 0.70541 0.70999 0.72036 0.72634 0.73084 0.74029 0.74116 0.75043 0.76140 0.76632 0.77180 0.77775 0.79273 0.79293 0.79464 0.80541 0.81312 0.81888 0.82061 0.83110 0.83387 0.84031 0.84364 0.84722 0.85603 0.85768 0.86619 0.87435 0.87926 0.88945 0.89469 0.89749 0.90419 0.91133 0.91523 0.92100 0.93084 0.93546 0.94006 0.94697 0.95499 0.96380 0.97255 0.97803 0.98610 0.99235 0.99786 1.00458 1.01947 1.02204 1.02726 1.03545 1.03945 1.04657 1.05267 1.05550 1.06106 1.06614 1.06858 1.07541 1.08479 1.09309 1.09722 1.10218 1.10257 1.10833 1.10919 1.12089 1.12419 1.13176 1.13376 1.13541 1.14223 1.14847 1.15345 1.15711 1.15990 1.16628 1.17301 1.17764 1.18095 1.18321 1.18958 1.19381 1.19691 1.20617 1.21310 1.21569 1.22175 1.22721 1.23531 1.23861 1.24210 1.25008 1.25539 1.25987 1.26540 1.27098 1.27974 1.28100 1.28761 1.29784 1.29870 1.30759 1.31326 1.31686 1.32513 1.33730 1.34120 1.34720 1.35602 1.35943 1.36887 1.37872 1.38141 1.38764 1.39518 1.39976 1.41265 1.42230 1.42686 1.43666 1.44202 1.44641 1.45039 1.45498 1.46576 1.46892 1.47525 1.48938 1.49761 1.50288 1.50787 1.51502 1.53286 1.53846 1.54467 1.55690 1.56230 1.57487 1.59703 1.60141 1.61177 1.62050 1.62418 1.63776 1.64369 1.65457 1.66304 1.66870 1.67783 1.68897 1.70746 1.71846 1.73406 1.74499 1.76051 1.76303 1.77668 1.79174 1.80038 1.81359 1.81652 1.82694 1.83701 1.85553 1.86019 1.86728 1.87412 1.87963 1.89986 1.90969 1.92005 1.93628 1.93919 1.95613 1.96201 1.96923 1.97373 1.98180 1.98892 1.99681 2.00693 2.01405 2.02229 2.03606 2.04258 2.05375 2.06048 2.06885 2.07492 2.08064 2.08696 2.09304 2.10448 2.11953 2.12204 2.12520 2.14632 2.15407 2.15658 2.16090 2.17040 2.18159 2.19296 2.20142 2.20672 2.21467 2.22546 2.24016 2.25100 2.25650 2.26691 2.27809 2.28850 2.29220 2.30616 2.31763 2.33525 2.33917 2.34925 2.36725 2.38186 2.38899 2.41739 2.43341 2.44715 2.46471 2.48791 2.50666 2.52141 2.52596 2.54786 2.56564 2.58016 2.58973 2.60080 2.61391 2.62605 2.64662 2.69632 2.70369 2.72674 2.74489 2.78422 2.79655 2.80537 2.81228 2.81741 2.82921 2.83779 2.84371 2.85987 2.86722 2.87421 2.87836 2.89264 2.90800 2.91092 2.91389 2.92468 2.94119 2.95123 2.96732 2.98358 2.98675 2.99695 3.00015 3.01035 3.02962 3.04431 3.04550 3.05144 3.06116 3.07802 3.08558 3.10080 3.12215 3.12892 3.13346 3.15546 3.16429 3.18205 3.19768 3.20772 3.22456 3.23375 3.25003 3.27984 3.28551 3.29287 3.30218 3.30733 3.32008 3.33335 3.34272 3.35306 3.35551 3.35831 3.36853 3.38677 3.40100 3.41397 3.43500 3.44798 3.45572 3.48507 3.50141 3.51475 3.53084 3.53824 3.54242 3.54792 3.55593 3.56189 3.57064 3.57397 3.58242 3.60197 3.61910 3.62831 3.65071 3.65624 3.66033 3.66836 3.67237 3.67924 3.69551 3.70987 3.71811 3.72181 3.72487 3.74226 3.74491 3.75029 3.77571 3.79293 3.79713 3.80632 3.81011 3.82722 3.85279 3.86451 3.88240 3.88743 3.90094 3.93201 3.94945 3.98173 3.98383 4.01668 4.06182 4.06737 4.08660 4.09232 4.12121 4.13442 4.15661 4.17382 4.19575 4.21696 4.24229 4.25197 4.26561 4.27314 4.28787 4.29658 4.30588 4.31844 4.32683 4.33949 4.35841 4.37207 4.37858 4.39074 4.39629 4.40452 4.41013 4.42654 4.43733 4.44098 4.44546 4.45884 4.46256 4.48166 4.48339 4.49686 4.50695 4.51848 4.52052 4.53853 4.55443 4.57093 4.58863 4.60395 4.63962 4.70289 4.71802 4.72337 4.73770 4.74719 4.78411 4.79145 4.81112 4.83730 4.85246 4.88946 4.91691 4.93934 4.97557 5.03498 5.04429 5.05964 5.06392 5.07451 5.08761 5.09882 5.09962 5.12336 5.13777 5.14680 5.15699 5.17248 5.18147 5.18635 5.20730 5.22954 5.23556 5.26528 5.27127 5.27505 5.29866 5.31275 5.31888 5.33223 5.36500 5.37236 5.37558 5.39483 5.41171 5.42140 5.43134 5.47253 5.48168 5.51954 5.53998 5.54922 5.57632 5.58679 5.59630 5.59789 5.61662 5.62824 5.65515 5.66476 5.67112 5.70159 5.72319 5.73652 5.77914 5.78291 5.79865 5.80306 5.81301 5.83268 5.86931 5.87863 5.88693 5.89876 5.94611 5.95959 5.96406 5.98180 5.99321 6.04976 6.09977 6.22842 6.30925 6.33461 6.38241 6.39756 6.45093 6.48432 6.57661 6.82218 6.87333 6.92432 7.08506 7.12212 7.14586 7.17333 7.22258 7.24270 7.26054 7.27894 7.29165 7.30885 7.30941 7.33822 7.34746 7.36490 7.36636 7.36887 7.42214 7.43549 7.45364 7.51495 7.54959 7.58867 7.61936 7.62235 7.73665 7.75687 7.84470 7.89594 7.92174 7.92300 7.93117 7.94885 7.95631 7.98963 8.04460 8.05343 8.10801 8.12011 8.14772 8.19533 8.25047 8.28153 8.28680 8.35407 8.43855 8.50432 8.62776 8.79488 10.03835 10.39498 10.53780 10.54244 10.59055 10.70668 10.86355 11.12195 11.35088 11.43194 11.55854 14.19693 14.21004 14.23438 14.36838 14.37778 14.38212 14.39349 14.39646 14.40986 14.41565 14.44364 14.46049 14.49245 14.50244 14.50804 14.51411 14.52911 14.53103 14.69170 14.71193 14.75190 14.80280 14.87337 14.90835 14.99839 15.10331 15.14228 15.25193 17.53848 17.77609 17.93165 24.26087 24.28301 24.30859 24.32097 24.90171 25.14079 25.26209 25.41322 25.70743 26.02294 26.99119 28.13537 36.14748 36.35811 50.11727 50.14921 50.17013 50.22192 50.51534 164.38131 189.36545 216.04663 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 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H -0.344707 -0.583806 1.216778 -0.753528 -0.492395 -0.525213 -0.845189 -0.492232 -0.458266 -1.015768 0.668539 -0.111564 0.287410 1.249085 0.356352 0.700963 -0.312892 -0.268297 -0.153906 0.223419 0.196169 0.190145 0.181469 0.171532 0.201201 0.174653 0.179963 0.168373 0.191712 -0.00000 -4.4263 3.1098 0.1083 5.4106 -138.0817 -148.0183 -120.1740 11.8892 3.1408 -2.5239 -2.6570 -12.5937 15.2507 11.8892 3.1408 -2.5239 35.1345 1.7602 -7.0808 -42.8669 76.4829 -6.8471 9.7280 13.6922 2.2296 -9.8791 -6070.7050 -1483.9196 -979.4941 272.9217 -40.4013 65.0189 -23.1240 25.3942 18.2402 -1284.5893 -1167.1276 -403.7184 -105.4416 23.3554 23.4652 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-21T00:00:00.000 0 Single Point AzamethiphosCONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2034.8997919 RMSD=3.411e-09 Dipole=-1.6538836,-1.219539,0.5556341 Quadrupole=-0.5256211,-6.9734906,7.4991117,-8.5392508,1.628623,8.3084699 PG=C01 [X(C9H10Cl1N2O5P1S1)] 0 -5.3284795637 0.5087152947 0.0331723609 0 1.6046070363 0.7533153138 -2.0298616733 0 2.4525126775 1.3015285282 -0.1862893761 0 -0.7271588615 -1.5510649834 1.3362776515 0 1.3708053317 1.0048600101 0.9663030677 0 3.5153496978 0.1446621564 0.0800253493 0 1.4358936694 -2.1767703307 0.9965273145 0 2.9369426218 2.7083678716 -0.2384045526 0 0.1450487483 -1.2142091316 -0.699330694 0 -1.8126016113 -0.1986333149 -1.7333615861 0 -1.1674748828 -0.7480856782 -0.7296274375 0 1.1454465727 -1.0258910736 -1.7187638048 0 -1.6873291442 -0.9680514043 0.545414787 0 0.4236466921 -1.6910886336 0.5690483601 0 -2.9729534051 -0.6031364906 0.8523846464 0 -3.6693921084 -0.0132431096 -0.2139699628 0 -3.0811250885 0.1704503242 -1.4628398207 0 0.2769883904 1.9235525476 1.2343389872 0 4.0789129346 -0.1153261558 1.4014093207 0 2.0320947313 -1.5904270431 -1.4419495928 0 0.7678682796 -1.3725286353 -2.6799610134 0 -3.412282579 -0.7508664493 1.8297943063 0 -3.6396399453 0.6273608671 -2.2706613823 0 -0.2681926184 1.4957193544 2.0729725749 0 -0.3770339352 1.9987244762 0.3625750488 0 0.6674296436 2.9066982456 1.5004098425 0 4.5835330494 0.7767861943 1.7763346339 0 4.7973169477 -0.9191430903 1.255451466 0 3.2901339536 -0.4325976953 2.0827248845