Gaussian 16 GINC-GANDULLAS APULGAR Optimization dichlobentiazox CONF7 water EM64L-G16RevC.01 16-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 88 88 508 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C11H6Cl2N2O3S2)] C1[X(C11H6Cl2N2O3S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 343.1652999999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0518,1.0881,-.5247;5.6327,-1.4455,.8684;-3.1461,1.9613,-1.1497;1.6013,-1.9058,1.0198;-.3765,-.1398,.0796;-3.4386,1.9357,-2.571;-3.4498,3.1707,-.4075;-1.5493,1.5513,-.9091;3.1868,-2.2899,1.2615;-3.8146,.5393,-.33;-2.7468,-.218,.1172;-1.4899,.443,-.2645;-5.125,.1825,-.1158;-2.9602,-1.3927,.8127;.8599,.4798,-.2749;-5.3415,-1.0011,.5861;-4.2784,-1.7733,1.0412;1.9209,-.4239,.2344;3.2675,-.2523,.1736;3.9316,-1.3518,.7771;-5.9517,.7837,-.4685;-2.1381,-1.9976,1.1704;.9369,1.4675,.186;.934,.5915,-1.3594;-6.3553,-1.3233,.78;-4.48,-2.6867,1.5835; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4764268/Gau-35146.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4764268/" chk=/home/apulgar/almacen/pesticidas/P8/dichlobentiazox/gaussian/water/CONF7/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 dichlobentiazox CONF7 water 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 35 35 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 5 5 8 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 18 19 19 20 6 7 8 10 9 18 12 15 12 20 11 13 12 14 16 21 17 22 18 23 24 17 25 26 19 20 1.7027 1.7061 1.4513 1.4512 1.6661 1.7723 1.6492 1.7073 1.303 1.4277 1.2835 1.2921 1.3834 1.3749 1.4705 1.3818 1.393 1.0814 1.391 1.0815 1.4839 1.0926 1.0927 1.3905 1.0813 1.0812 1.3589 1.4192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 9 12 3 4 3 3 11 10 10 12 5 5 8 10 10 16 11 11 17 5 5 5 18 18 23 13 13 17 14 14 16 4 4 15 1 1 18 2 2 9 3 3 3 3 3 3 4 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 10 8 10 10 18 15 12 20 11 13 13 12 14 14 8 11 11 16 21 21 17 22 22 18 23 24 23 24 24 17 25 25 16 26 26 15 19 19 18 20 20 9 19 19 118.2579 109.285 111.2724 109.376 110.6827 95.5815 95.1407 118.7053 109.2345 109.275 107.3109 129.7776 122.9067 109.2582 120.5892 130.1512 123.9488 117.437 118.6141 116.5619 122.2415 121.1965 117.4951 121.6401 120.8648 105.643 110.4059 110.4587 110.8124 110.7563 108.752 121.1942 119.2924 119.5135 121.253 119.3593 119.3876 123.5482 108.4056 128.0461 125.0417 124.6635 110.2949 120.985 122.1312 116.8838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 7 10 6 6 7 7 8 8 18 9 9 15 15 12 12 12 3 3 4 4 3 3 13 13 3 3 11 11 10 10 14 14 10 10 12 12 10 10 21 21 11 11 22 22 5 5 23 23 24 24 13 13 25 25 4 4 15 15 1 1 18 18 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 10 10 10 10 10 10 9 18 18 12 12 15 15 15 12 12 20 20 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 12 12 12 11 13 11 13 11 13 20 15 19 8 11 18 23 24 5 11 2 19 12 14 12 14 16 21 16 21 5 8 5 8 17 22 17 22 17 25 17 25 16 26 16 26 4 19 4 19 4 19 14 26 14 26 1 20 1 20 2 9 2 9 -115.0349 114.064 -0.1753 113.485 -67.3119 -112.882 66.3211 0.272 179.4751 0.0121 179.9323 -0.0076 -0.0044 -179.8733 -179.2687 60.8735 -59.4494 -179.8331 0.0344 179.92 -0.0138 -0.2774 179.3453 -179.5479 0.0748 -179.1216 0.7765 -0.0279 179.8703 -179.948 0.1759 0.4769 -179.3992 -0.0782 -179.9781 179.4558 -0.4442 -0.0112 179.9509 -179.9104 0.0516 0.0405 -179.9193 179.9412 -0.0185 1.9378 -178.1346 121.528 -58.5445 -117.6854 62.2421 0.0041 179.9639 -179.9578 0.0019 -179.9739 0.0012 0.0898 -179.9351 0.0506 179.9836 -179.9247 0.0083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 528 A 508 A 830 528 2036.4822203759 26 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= 508 RedAO= T EigKep= 2.49D-06 NBF= 508 NBsUse= 504 1.00D-06 EigRej= 9.32D-07 NBFU= 504 Berny optimization. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00667 0.01333 0.01538 0.01657 0.01876 0.02083 0.02198 0.02211 0.02214 0.02247 0.02268 0.02274 0.02292 0.02312 0.02451 0.02772 0.03114 0.04673 0.07046 0.07884 0.10392 0.10653 0.11681 0.13997 0.15105 0.15836 0.15968 0.16000 0.16007 0.16699 0.18058 0.21785 0.22271 0.22856 0.23481 0.24590 0.24976 0.24998 0.25001 0.25082 0.25132 0.25556 0.26391 0.27114 0.29188 0.32334 0.34091 0.34542 0.34605 0.34794 0.35518 0.35805 0.35830 0.35835 0.35892 0.35919 0.39194 0.41640 0.42551 0.43550 0.43995 0.47152 0.47349 0.48634 0.50237 0.54170 0.65729 0.67310 0.67872 0.83329 0.95548 -8.64454930e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.27644 3.28274 2.77495 2.77477 3.20838 3.39624 3.17631 3.26732 2.48644 2.73524 2.44970 2.46032 2.62890 2.60838 2.78611 2.62394 2.64651 2.04518 2.64056 2.04545 2.81546 2.06440 2.06438 2.64090 2.04691 2.04670 2.58233 2.69917 2.04047 1.90689 1.95048 1.90809 1.95060 1.67071 1.65415 2.06788 1.88953 1.90056 1.86110 2.27218 2.14990 1.92295 2.09952 2.26072 2.15879 2.04391 2.08048 2.03204 2.13011 2.12104 2.05386 2.10836 2.12096 1.85629 1.90992 1.91224 1.93931 1.93629 1.90902 2.11577 2.07956 2.08786 2.11529 2.08392 2.08397 2.16378 1.89221 2.22718 2.16763 2.18345 1.93210 2.08884 2.14859 2.04576 -2.01177 2.01834 0.00306 1.97849 -1.16290 -1.98068 1.16111 -0.00041 3.14139 -0.00044 3.13784 0.00022 -0.00543 3.13573 -3.09144 1.09547 -0.99749 3.13607 -0.00509 -3.14110 0.00056 -0.00207 3.14043 3.13934 -0.00134 -3.14074 0.00014 0.00108 -3.14123 -3.13624 0.00494 0.00433 -3.13767 0.00042 -3.14157 -3.14007 0.00113 0.00004 3.14114 -3.14084 0.00026 0.00067 -3.14128 -3.14052 0.00072 0.02350 -3.12285 2.10064 -1.04571 -2.05478 1.08206 -0.00092 3.14103 3.14117 -0.00007 3.13935 0.00005 0.00192 -3.13739 0.00197 -3.13969 3.14125 -0.00041 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00001 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00012 -0.00012 0.00026 0.00026 0.00028 0.00002 0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00020 0.00021 0.00019 0.00021 0.00019 0.00020 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00004 -0.00008 -0.00011 -0.00005 0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00003 0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00001 -0.00004 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00005 0.00003 0.00006 0.00004 0.00007 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00000 -0.00004 0.00004 0.00004 -0.00009 0.00000 -0.00000 -0.00003 -0.00004 0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00004 -0.00002 0.00004 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00005 -0.00004 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00004 0.00005 0.00003 0.00003 0.00001 0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00012 -0.00008 0.00019 0.00015 0.00023 0.00008 0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00004 -0.00005 -0.00005 -0.00002 -0.00008 -0.00005 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00022 0.00026 0.00023 0.00027 0.00023 0.00027 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 -0.00005 -0.00001 -0.00005 -0.00000 3.27644 3.28270 2.77499 2.77481 3.20829 3.39625 3.17631 3.26729 2.48640 2.73530 2.44971 2.46031 2.62888 2.60836 2.78609 2.62396 2.64652 2.04518 2.64055 2.04545 2.81545 2.06440 2.06436 2.64090 2.04691 2.04670 2.58233 2.69915 2.04046 1.90691 1.95044 1.90807 1.95064 1.67072 1.65414 2.06789 1.88955 1.90056 1.86107 2.27219 2.14992 1.92297 2.09950 2.26072 2.15880 2.04393 2.08046 2.03203 2.13014 2.12102 2.05386 2.10838 2.12094 1.85630 1.90991 1.91221 1.93934 1.93634 1.90898 2.11577 2.07956 2.08786 2.11529 2.08393 2.08396 2.16377 1.89221 2.22720 2.16761 2.18346 1.93211 2.08884 2.14859 2.04575 -2.01177 2.01835 0.00302 1.97854 -1.16287 -1.98065 1.16112 -0.00038 3.14139 -0.00042 3.13786 0.00020 -0.00554 3.13565 -3.09125 1.09562 -0.99726 3.13614 -0.00505 -3.14106 0.00055 -0.00208 3.14045 3.13935 -0.00131 -3.14076 0.00011 0.00104 -3.14128 -3.13630 0.00492 0.00425 -3.13772 0.00041 3.14159 -3.14004 0.00114 0.00006 3.14116 -3.14081 0.00029 0.00065 -3.14130 -3.14053 0.00071 0.02372 -3.12258 2.10087 -1.04543 -2.05455 1.08234 -0.00090 3.14104 3.14118 -0.00006 3.13937 0.00006 0.00189 -3.13742 0.00192 -3.13970 3.14121 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000716 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.087318e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 5 5 8 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 18 19 19 20 6 7 8 10 9 18 12 15 12 20 11 13 12 14 16 21 17 22 18 23 24 17 25 26 19 20 1.7338 1.7372 1.4684 1.4683 1.6978 1.7972 1.6808 1.729 1.3158 1.4474 1.2963 1.3019 1.3912 1.3803 1.4743 1.3885 1.4005 1.0823 1.3973 1.0824 1.4899 1.0924 1.0924 1.3975 1.0832 1.0831 1.3665 1.4283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 6 6 7 7 8 9 12 3 4 3 3 11 10 10 12 5 5 8 10 10 16 11 11 17 5 5 5 18 18 23 13 13 17 14 14 16 4 4 15 1 1 18 2 2 9 3 3 3 3 3 3 4 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 10 8 10 10 18 15 12 20 11 13 13 12 14 14 8 11 11 16 21 21 17 22 22 18 23 24 23 24 24 17 25 25 16 26 26 15 19 19 18 20 20 9 19 19 116.9106 109.2565 111.7545 109.3255 111.7611 95.7244 94.7755 118.4805 108.2619 108.894 106.6333 130.1865 123.1802 110.1768 120.2935 129.5297 123.6895 117.1076 119.2029 116.427 122.0464 121.5265 117.6774 120.8003 121.5223 106.3578 109.4303 109.5631 111.114 110.9412 109.3787 121.2246 119.15 119.6254 121.1973 119.4 119.4027 123.9757 108.4156 127.6083 124.1959 125.1026 110.7013 119.6815 123.105 117.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 7 10 6 6 7 7 8 8 18 9 9 15 15 12 12 12 3 3 4 4 3 3 13 13 3 3 11 11 10 10 14 14 10 10 12 12 10 10 21 21 11 11 22 22 5 5 23 23 24 24 13 13 25 25 4 4 15 15 1 1 18 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 10 10 10 10 10 10 9 18 18 12 12 15 15 15 12 12 20 20 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 12 12 12 11 13 11 13 11 13 20 15 19 8 11 18 23 24 5 11 2 19 12 14 12 14 16 21 16 21 5 8 5 8 17 22 17 22 17 25 17 25 16 26 16 26 4 19 4 19 4 19 14 26 14 26 1 20 1 20 2 9 2 -115.2659 115.6426 0.1752 113.3594 -66.6293 -113.4844 66.5269 -0.0232 179.9881 -0.0252 179.7851 0.0125 -0.311 179.6642 -177.1262 62.7658 -57.152 179.6833 -0.2914 -179.9718 0.0321 -0.1187 179.9335 179.871 -0.0768 -179.9512 0.0078 0.0618 -179.9792 -179.6934 0.283 0.2482 -179.7754 0.024 180.0011 -179.9125 0.0646 0.0026 179.9743 -179.9567 0.0151 0.0383 -179.9819 -179.9387 0.0411 1.3464 -178.926 120.3578 -59.9146 -117.73 61.9976 -0.0525 179.9677 179.9758 -0.0039 179.8718 0.0027 0.1098 -179.7593 0.113 -179.891 179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0278588006 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0518,1.0881,-.5247;5.6327,-1.4455,.8684;-3.1461,1.9613,-1.1497;1.6013,-1.9058,1.0198;-.3765,-.1398,.0796;-3.4386,1.9357,-2.571;-3.4498,3.1707,-.4075;-1.5493,1.5513,-.9091;3.1868,-2.2899,1.2616;-3.8146,.5393,-.33;-2.7468,-.218,.1172;-1.4899,.443,-.2645;-5.125,.1825,-.1158;-2.9602,-1.3927,.8127;.8599,.4798,-.2749;-5.3415,-1.0011,.5861;-4.2784,-1.7734,1.0412;1.9209,-.4239,.2344;3.2676,-.2523,.1736;3.9316,-1.3518,.7771;-5.9517,.7837,-.4685;-2.1381,-1.9976,1.1704;.9369,1.4675,.186;.934,.5915,-1.3594;-6.3553,-1.3233,.78;-4.48,-2.6867,1.5835; 0.000000 3.295291 0.000000 7.277560 9.630493 0.000000 4.165756 4.060425 6.496053 0.000000 4.634891 6.199762 3.687370 2.813208 0.000000 7.811004 10.273766 1.451254 7.283604 4.550792 0.000000 7.786144 10.267808 1.451158 7.302105 4.543333 2.491211 0.000000 5.633351 7.982567 1.666064 5.059455 2.283158 2.545389 2.546736 0.000000 3.917876 2.617232 7.999578 1.649237 4.326336 8.743024 8.754913 6.472842 0.000000 7.887928 9.727648 1.772285 6.093615 3.528426 2.667098 2.657739 2.547771 7.717362 0.000000 6.952552 8.502133 2.552215 4.750658 2.371880 3.513296 3.500391 2.370117 6.388267 1.383382 0.000000 5.585123 7.455242 2.414945 4.089173 1.302959 3.368296 3.361856 1.283471 5.627540 2.327676 1.470514 0.000000 9.230392 10.924562 2.854675 7.133907 4.763432 3.456235 3.438202 3.910032 8.780414 1.374852 2.422914 3.647470 0.000000 7.557145 8.593189 3.890413 4.594864 2.963583 4.770398 4.749089 3.690858 6.228305 2.401790 1.381794 2.586928 2.833686 0.000000 3.258901 5.271961 4.359834 2.813725 1.427666 5.086115 5.082472 2.711921 3.930259 4.675227 3.694418 2.350074 5.994370 4.391172 0.000000 9.686693 10.986789 4.075372 7.014866 5.064563 4.713039 4.687255 4.809464 8.651543 2.354435 2.750592 4.200483 1.392977 2.423925 6.433644 0.000000 8.946031 9.917999 4.475463 5.881191 4.337992 5.244988 5.218171 4.722785 7.486303 2.728278 2.370408 3.793814 2.424976 1.390966 5.762902 1.390547 0.000000 2.720838 3.901611 5.768905 1.707275 2.320086 6.493302 6.494454 4.153536 2.477771 5.843204 4.673712 3.554448 7.080622 5.009801 1.483934 7.293802 6.395576 0.000000 1.702743 2.738637 6.912794 2.495272 3.646988 7.569222 7.561570 5.256207 2.311257 7.144069 6.014693 4.827898 8.408777 6.363456 2.556194 8.651391 7.746457 1.358882 0.000000 2.768055 1.706062 8.048853 2.407573 4.529392 8.737154 8.737372 6.427457 1.292105 8.050255 6.806042 5.805093 9.228954 6.892023 3.727910 9.281725 8.225091 2.279996 1.419165 0.000000 10.008221 11.872389 3.117978 8.154454 5.677671 3.473156 3.458469 4.490417 9.795516 2.155419 3.408485 4.479429 1.081356 3.915041 6.821077 2.161058 3.408467 7.995640 9.299450 10.187819 0.000000 7.121050 7.796220 4.698087 3.743526 2.782928 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2.475895 6.968044 6.979892 2.453772 0.000000 C11H6Cl2N2O3S2 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7744,-2.1274,-.0564;5.9664,.3328,-.0138;-3.4793,-1.5443,.0201;2.1456,1.705,.0598;-.232,.2024,-.0013;-3.9234,-2.1367,1.2683;-3.9238,-2.1471,-1.2228;-1.8164,-1.4413,.0208;3.7926,1.7891,.0468;-3.7604,.2054,.0029;-2.5217,.8212,-.0081;-1.4693,-.2058,.0055;-4.9431,.9062,-.0148;-2.4216,2.1991,-.0364;.8115,-.7719,.0088;-4.8437,2.2953,-.0443;-3.6058,2.9287,-.0548;2.0792,-.0005,.0158;3.3508,-.4789,-.0087;4.2805,.5932,.0107;-5.9057,.4136,-.008;-1.4623,2.6982,-.0457;.7484,-1.4069,-.8781;.7369,-1.4023,.8982;-5.7465,2.8902,-.0599;-3.5626,4.0087,-.0785; 0.5633367 0.1089117 0.0930006 -101.58151 -101.57892 -89.08811 -88.92672 -19.21583 -19.14610 -19.14588 -14.35709 -14.34674 -10.32719 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2.32609 2.35238 2.37107 2.38407 2.39197 2.40832 2.41167 2.45859 2.47095 2.48320 2.51011 2.51401 2.52214 2.53597 2.55213 2.57125 2.60458 2.62663 2.62843 2.64932 2.70134 2.71341 2.72320 2.72739 2.74458 2.75758 2.76501 2.77168 2.78637 2.80002 2.80513 2.80879 2.81064 2.82308 2.82878 2.82975 2.84456 2.85559 2.87681 2.88382 2.89054 2.90876 2.92400 2.93028 2.93139 2.98992 3.02204 3.02734 3.05984 3.09246 3.12121 3.13654 3.18968 3.21131 3.23635 3.23870 3.25334 3.26979 3.32625 3.36446 3.39120 3.40148 3.42004 3.48677 3.52554 3.53966 3.58071 3.58900 3.65021 3.77710 3.82519 3.86162 3.88091 3.90756 3.94611 4.01979 4.06339 4.07379 4.10062 4.15717 4.18983 4.24540 4.35828 4.64969 4.72787 4.83154 4.96939 4.98856 5.01626 5.02378 5.08280 5.16892 5.26748 5.39215 5.83708 8.01734 8.18937 9.78101 9.80600 17.25257 17.37039 17.42961 17.46898 17.46939 17.51032 23.50994 23.56217 23.84376 23.87611 23.88430 23.93741 23.96358 24.07552 24.08756 24.09909 24.19517 25.77439 25.84977 26.04199 26.10659 26.55759 26.71627 35.54901 35.61492 49.83239 49.92577 49.94433 189.18657 189.30496 215.77433 215.80311 1-A. -0.6731 7.7242 -0.1302 7.7545 -158.9419 -147.5007 -149.4521 -47.1316 0.4014 -0.2445 -6.9770 4.4642 2.5128 -47.1316 0.4014 -0.2445 -127.3831 53.7532 -0.2713 1.1766 119.4962 -3.1170 42.2710 3.2581 -1.7001 0.2650 -10852.8466 -2120.6633 -288.3599 -868.8564 4.6652 -356.8102 -3.1673 -0.4621 1.7133 -2365.2784 -2072.9189 -468.9901 -5.3871 3.1290 -36.7166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,1.1171,-.5579;5.7169,-1.487,.7988;-3.1651,1.9763,-1.1767;1.6348,-1.943,1.0453;-.3868,-.1313,.1315;-3.4361,1.9386,-2.6195;-3.4825,3.2255,-.4733;-1.5386,1.5744,-.9019;3.2584,-2.3298,1.2441;-3.8487,.5443,-.333;-2.7676,-.1969,.1331;-1.5018,.4612,-.2385;-5.1625,.1698,-.1358;-2.9776,-1.3756,.8365;.8735,.4854,-.2242;-5.3719,-1.0194,.5736;-4.2988,-1.7769,1.0508;1.9416,-.4343,.2585;3.2942,-.2627,.1663;3.9844,-1.3722,.7431;-5.9899,.7605,-.507;-2.1426,-1.9587,1.2029;.9485,1.4629,.2576;.9264,.6105,-1.3081;-6.386,-1.3546,.7539;-4.4947,-2.6917,1.5964; 0.000000 3.374347 0.000000 7.296630 9.735837 0.000000 4.217626 4.114803 6.583150 0.000000 4.664429 6.287891 3.724593 2.864301 0.000000 7.812254 10.353597 1.468440 7.362919 4.599036 0.000000 7.826607 10.414128 1.468346 7.430110 4.606223 2.502823 0.000000 5.622111 8.056450 1.697800 5.121941 2.303028 2.585207 2.586227 0.000000 3.970174 2.636785 8.103401 1.680830 4.399883 8.829738 8.902323 6.546742 0.000000 7.926919 9.844131 1.797215 6.177001 3.557676 2.709716 2.709745 2.592528 7.826805 0.000000 6.981613 8.607793 2.568389 4.823137 2.381766 3.547431 3.548470 2.391474 6.488221 1.391151 0.000000 5.603755 7.548534 2.437692 4.155347 1.315767 3.404901 3.408740 1.296326 5.713826 2.350292 1.474345 0.000000 9.274973 11.044425 2.887325 7.215468 4.792685 3.503963 3.503361 3.961343 8.891826 1.380293 2.437675 3.673759 0.000000 7.589861 8.695306 3.914483 4.651949 2.959362 4.810158 4.810417 3.714129 6.321818 2.410825 1.388528 2.589915 2.847300 0.000000 3.260066 5.328706 4.409124 2.843992 1.447427 5.140239 5.152176 2.731927 3.971062 4.723801 3.721683 2.375421 6.044886 4.406735 0.000000 9.731332 11.100934 4.111943 7.083106 5.082915 4.763712 4.762894 4.857876 8.754990 2.363724 2.766385 4.222558 1.400475 2.434862 6.473489 0.000000 8.985425 10.023056 4.509282 5.935999 4.342493 5.293403 5.292725 4.760517 7.579922 2.739551 2.383896 3.807234 2.437935 1.397323 5.787591 1.397507 0.000000 2.745297 3.956309 5.826639 1.728991 2.351483 6.544759 6.584145 4.182518 2.509678 5.902160 4.716925 3.592510 7.140693 5.041778 1.489880 7.343712 6.432252 0.000000 1.733816 2.787156 6.967031 2.519829 3.683485 7.609458 7.648549 5.279400 2.331536 7.205659 6.062285 4.867171 8.473157 6.404976 2.563590 8.708641 7.792897 1.366511 0.000000 2.809703 1.737153 8.124895 2.436703 4.584882 8.793924 8.852877 6.472424 1.301948 8.135623 6.880655 5.867139 9.317532 6.962674 3.750227 9.364517 8.298815 2.299443 1.428339 0.000000 10.050648 11.991860 3.147406 8.237433 5.709469 3.517427 3.516268 4.542258 9.906975 2.159116 3.421904 4.506097 1.082263 3.929555 6.874712 2.172027 3.424149 8.057477 9.364553 10.276090 0.000000 7.138754 7.883929 4.710841 3.780721 2.751342 5.610030 5.610738 4.156557 5.413884 3.396221 2.153783 2.888617 3.929690 1.082407 4.135982 3.421547 2.169251 4.460532 5.788713 6.172112 5.011937 0.000000 3.229621 5.633101 4.386682 3.562545 2.083379 5.265857 4.824416 2.746427 4.549056 4.919980 4.071918 2.693246 6.258747 4.879251 1.092434 6.797813 6.217748 2.141438 2.913464 4.182148 7.015686 4.706985 0.000000 3.256235 5.638003 4.315466 3.544145 2.085028 4.745041 5.193629 2.677785 4.538482 4.874126 4.046627 2.657532 6.216405 4.877037 1.092421 6.772496 6.210261 2.139287 2.922818 4.182113 6.964183 4.724863 1.782907 0.000000 10.808829 12.103707 5.019641 8.047707 6.154271 5.561218 5.560013 5.900671 9.706027 3.350390 3.849475 5.304549 2.147656 3.409452 7.552670 1.083178 2.150087 8.393017 9.759333 10.370457 2.494107 4.309695 7.872785 7.847657 0.000000 9.603887 10.313325 5.590068 6.199696 5.057399 6.350948 6.349950 5.760184 7.769607 3.822507 3.368713 4.718697 3.410986 2.147418 6.498196 2.147613 1.083066 6.950779 8.283312 8.623528 4.310194 2.495007 6.977322 6.980698 2.464679 0.000000 C11H6Cl2N2O3S2 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.756,-2.169,-.0675;6.0417,.3111,.0374;-3.5139,-1.5539,.0367;2.1841,1.7432,.0413;-.245,.2286,-.0591;-3.9337,-2.1522,1.3103;-3.9894,-2.2034,-1.1914;-1.8196,-1.4509,-.002;3.8639,1.7976,.0615;-3.802,.2198,.0069;-2.5505,.8259,-.0318;-1.4894,-.1977,-.0308;-4.9854,.9302,.0179;-2.4432,2.2099,-.0635;.8206,-.7509,-.0515;-4.8748,2.3259,-.0138;-3.6265,2.953,-.0543;2.0966,.0174,-.0168;3.3696,-.4795,-.019;4.3256,.5807,.0268;-5.9495,.4395,.0485;-1.4736,2.6902,-.0938;.7557,-1.3655,-.9523;.7248,-1.3888,.8302;-5.7759,2.9269,-.0072;-3.5754,4.0346,-.0786; 0.5498558 0.1069701 0.0912423 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= 514 514 514 514 514 MxSgAt= 26 MxSgA2= 26. 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= 508 RedAO= T EigKep= 2.69D-06 NBF= 508 NBsUse= 504 1.00D-06 EigRej= 9.96D-07 NBFU= 504 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= 514 514 514 514 514 MxSgAt= 26 MxSgA2= 26. 1 -2.64831339e-01 3.03892197e+00 -5.12127154e-02 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 17 17 16 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.005822920 0.013076280 -0.007046808 0.015998795 -0.003223038 0.002088817 0.000371103 -0.011132033 0.006173850 -0.015154426 -0.007020774 0.003301394 0.000368442 -0.007127404 0.004011822 -0.004065956 0.002822225 -0.018686208 -0.004040510 0.018113425 0.006910181 0.012424451 0.011527130 -0.006608652 0.005546607 -0.013879586 0.007567668 -0.006091131 -0.002099363 0.001082266 0.004371544 0.000353726 -0.000128931 -0.007329798 -0.006338830 0.003671790 -0.004900549 0.002557959 -0.001492417 0.003102316 -0.003878936 0.002304621 0.008805663 0.004626444 -0.002461447 -0.004831342 -0.001747158 0.000957650 -0.000714213 -0.004387358 0.002497946 -0.004127432 0.006051652 -0.003266861 -0.000973880 -0.004350055 0.002345101 -0.001808538 0.006281758 -0.003376750 -0.000279748 0.000784722 -0.000469291 0.001442090 0.000574835 -0.000310331 -0.001118418 0.000242690 0.000494089 -0.001172618 -0.000299255 -0.000442624 -0.001381138 -0.000296917 0.000153751 -0.000264235 -0.001232138 0.000729374 0.018686208 0.006167291 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2474.98774123725 -2474.98774269083 -0.000001453588 -2474.98774269331 -0.000000002475 -2474.98774270713 -0.000000013818 -2474.98774270842 -0.000000001295 -2474.98774270854 -0.000000000116 -2474.98774270848 0.000000000061 -2474.98774270848 -0.000000000005 -2474.98774271 8 2.468813479417e+03 -9.878727798523e+03 2.919227375067e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324053590 LenY= 11323774278 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) PT19601.300S 2023-02-16T12:19:02.000 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 Cl Cl S S O O O N N C C C C C C C C C C C H H H H H H 0.537462 0.458329 0.942877 0.604353 -0.031691 -0.214398 -0.214900 -0.349337 -0.008858 -0.810651 0.568335 -0.025467 -0.056979 -0.263227 -0.853511 -0.028329 -0.512133 -0.322535 0.893787 -1.590047 0.195337 0.198668 0.254086 0.256307 0.187031 0.185490 -0.00000 -101.58284 -101.58047 -89.09066 -88.93008 -19.21563 -19.14775 -19.14771 -14.36284 -14.35194 -10.33000 -10.29663 -10.26901 -10.26645 -10.25260 -10.23499 -10.22603 -10.21192 -10.20852 -10.20358 -10.20090 -9.49703 -9.49499 -8.15304 -8.01374 -7.26201 -7.25979 -7.25163 -7.25139 -7.24980 -7.24925 -6.11551 -6.11533 -6.11419 -5.97779 -5.97289 -5.96869 -1.15111 -1.13900 -1.03467 -1.01368 -0.97824 -0.90388 -0.89555 -0.88861 -0.83481 -0.79843 -0.79403 -0.76011 -0.75363 -0.70983 -0.66435 -0.63877 -0.63162 -0.59343 -0.58808 -0.55977 -0.55154 -0.52778 -0.52152 -0.51489 -0.49774 -0.49279 -0.48558 -0.46744 -0.46552 -0.46043 -0.45605 -0.43686 -0.42710 -0.40268 -0.40117 -0.39141 -0.38526 -0.37759 -0.37532 -0.36706 -0.36207 -0.35652 -0.35149 -0.35138 -0.34416 -0.32920 -0.32470 -0.31534 -0.28924 -0.28769 -0.28265 -0.27102 -0.08951 -0.06354 -0.05133 -0.02853 -0.02084 -0.00464 0.00728 0.00776 0.01598 0.01755 0.02065 0.02544 0.03046 0.03338 0.03374 0.03660 0.04135 0.04683 0.04895 0.05389 0.05511 0.06214 0.06853 0.06959 0.07044 0.07461 0.07879 0.08289 0.08928 0.09041 0.09581 0.09828 0.09880 0.10442 0.10794 0.11107 0.11726 0.11830 0.12963 0.13033 0.13151 0.13226 0.13551 0.14450 0.14812 0.15288 0.15331 0.15885 0.15976 0.16556 0.16879 0.16996 0.17836 0.17981 0.18201 0.18579 0.18654 0.18998 0.20050 0.20898 0.21022 0.21309 0.21419 0.21594 0.22111 0.22497 0.22619 0.22713 0.22886 0.23560 0.23655 0.23798 0.24352 0.24647 0.25075 0.25342 0.25478 0.26031 0.26139 0.26388 0.27256 0.27299 0.28166 0.28321 0.28660 0.28962 0.29283 0.29716 0.30521 0.30772 0.30919 0.31580 0.32460 0.33276 0.34181 0.34404 0.34438 0.35030 0.35829 0.36177 0.37769 0.38023 0.38289 0.38793 0.39493 0.40131 0.40716 0.41991 0.42367 0.42721 0.43367 0.44342 0.44793 0.45558 0.46503 0.46703 0.48052 0.48317 0.49228 0.49748 0.51115 0.51738 0.52899 0.53084 0.53278 0.53591 0.54306 0.55362 0.56223 0.56793 0.57352 0.58288 0.58905 0.59858 0.60123 0.60328 0.61595 0.62524 0.63428 0.64616 0.66082 0.66253 0.67140 0.67936 0.68385 0.68930 0.70569 0.70816 0.72405 0.73009 0.74050 0.74507 0.76041 0.76446 0.76890 0.77536 0.79730 0.80808 0.81204 0.81717 0.83039 0.83272 0.83445 0.83948 0.84799 0.84987 0.85632 0.86344 0.86725 0.87126 0.88650 0.88686 0.89240 0.89982 0.90632 0.92332 0.92759 0.93494 0.94139 0.95673 0.96138 0.96705 0.97164 0.98207 0.98599 0.99180 0.99340 1.00567 1.01107 1.01200 1.02463 1.03195 1.03531 1.03792 1.04721 1.05231 1.06607 1.06840 1.08706 1.09521 1.10194 1.11422 1.12376 1.12634 1.15338 1.15858 1.16123 1.16504 1.18114 1.18464 1.20527 1.22343 1.23485 1.24860 1.25434 1.26895 1.27046 1.31554 1.33441 1.33528 1.34712 1.37452 1.38812 1.42058 1.45378 1.47079 1.48619 1.48836 1.49850 1.50227 1.52098 1.53656 1.54152 1.55451 1.55687 1.56178 1.59913 1.61461 1.62680 1.64268 1.64675 1.65141 1.66074 1.66877 1.69667 1.70028 1.70635 1.73621 1.74155 1.76598 1.77620 1.80121 1.80918 1.81912 1.85917 1.87062 1.88667 1.90537 1.90770 1.91265 1.91646 1.92396 1.94174 1.95560 1.96407 1.97306 1.98525 1.99842 2.01095 2.03394 2.03986 2.04882 2.06873 2.07512 2.08610 2.11353 2.11639 2.17341 2.18550 2.22017 2.22350 2.23499 2.24949 2.28508 2.30841 2.31313 2.34610 2.36442 2.37644 2.38483 2.40046 2.40231 2.44384 2.45681 2.46549 2.48369 2.50306 2.51882 2.51990 2.54720 2.55270 2.58538 2.61158 2.61576 2.64477 2.69822 2.70338 2.71831 2.72149 2.74013 2.75245 2.76062 2.77133 2.77600 2.78773 2.79088 2.80554 2.80696 2.81117 2.81802 2.82457 2.82853 2.84381 2.86562 2.87366 2.88494 2.88657 2.91081 2.91454 2.92150 2.97146 3.01179 3.01485 3.04457 3.07961 3.09849 3.12118 3.17305 3.19095 3.20694 3.21641 3.22760 3.24770 3.30581 3.34766 3.36725 3.38259 3.39590 3.45928 3.51039 3.51701 3.56135 3.57375 3.62846 3.77639 3.80682 3.85627 3.86467 3.89946 3.92810 4.01148 4.04293 4.06541 4.07682 4.13395 4.18052 4.22624 4.34084 4.63443 4.71587 4.81652 4.96721 4.98594 5.01346 5.01532 5.07960 5.15073 5.24382 5.37172 5.80115 7.98611 8.15489 9.76840 9.79029 17.24899 17.35868 17.39447 17.45380 17.45512 17.49250 23.49360 23.55547 23.81241 23.85003 23.86449 23.91874 23.94459 24.03922 24.05850 24.07418 24.16520 25.76844 25.84658 26.01085 26.10930 26.52252 26.68647 35.52573 35.59129 49.82916 49.91756 49.93274 189.15341 189.26539 215.76028 215.78630 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 Cl Cl S S O O O N N C C C C C C C C C C C H H H H H H 0.565826 0.469306 0.928033 0.557324 -0.043570 -0.232250 -0.230755 -0.332765 -0.002865 -0.783609 0.569071 0.005710 -0.084461 -0.266138 -0.840430 -0.037022 -0.503267 -0.345893 0.934125 -1.620765 0.198624 0.200727 0.257942 0.258638 0.190189 0.188274 -0.00000 -3.24843371e-01 3.23935345e+00 -1.32019585e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8257 8.2336 -0.3356 8.2817 -159.8516 -148.1611 -150.0911 -48.8453 0.1355 -0.0503 -7.1503 4.5402 2.6102 -48.8453 0.1355 -0.0503 -138.4773 59.4918 -1.4556 2.4770 128.9569 -1.8952 42.6731 3.5391 -1.9652 -0.7139 -11078.4603 -2169.7680 -291.9887 -922.3531 -11.2370 -378.8527 -3.8714 3.1071 3.6138 -2421.3468 -2117.7108 -480.3609 -3.3684 0.8094 -38.8938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2474.9877427 5.716E-9 1.047E-5 11.2013097,-9.4469087,-1.754401,29.9675066,-17.0733646,6.4864387 C01 [X(C11H6Cl2N2O3S2)] -1.0524557 -2.6167163 1.6314092 -0.000002703 0.000001853 0.000000183 -0.000010972 0.000004173 -0.000000956 0.000024769 -0.000025461 0.000022707 -0.000014315 0.000013777 -0.000005086 -0.000032684 0.000003529 -0.000001379 -0.000008885 -0.000003715 -0.000023772 -0.000003376 0.000019414 0.000005817 -0.000020547 0.000008123 -0.000005057 0.000020498 0.000007515 -0.000002078 -0.000003970 -0.000016904 -0.000001186 0.000005172 0.000023015 -0.000011725 0.000016945 -0.000018366 0.000008857 0.000004596 0.000010054 -0.000007265 -0.000000797 -0.000006259 0.000004166 0.000025904 -0.000003015 0.000000579 -0.000002178 -0.000005870 0.000003187 0.000004780 -0.000002213 0.000001612 -0.000000664 -0.000003836 -0.000001876 0.000007411 0.000001063 0.000003804 0.000004738 -0.000003945 0.000005889 -0.000002743 -0.000004726 0.000002578 -0.000001297 -0.000002291 0.000001780 -0.000002273 0.000004572 -0.000005457 -0.000007190 0.000004086 0.000003591 -0.000000316 -0.000002848 0.000000447 0.000000098 -0.000001725 0.000000643 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,1.1171,-.5579;5.7169,-1.487,.7988;-3.1651,1.9763,-1.1767;1.6348,-1.943,1.0453;-.3868,-.1313,.1315;-3.4361,1.9386,-2.6195;-3.4825,3.2255,-.4733;-1.5386,1.5744,-.9019;3.2584,-2.3298,1.2441;-3.8487,.5443,-.333;-2.7676,-.1969,.1331;-1.5018,.4612,-.2385;-5.1625,.1698,-.1358;-2.9776,-1.3756,.8365;.8735,.4854,-.2242;-5.3719,-1.0194,.5736;-4.2988,-1.7769,1.0508;1.9416,-.4343,.2585;3.2942,-.2627,.1663;3.9844,-1.3722,.7431;-5.9899,.7605,-.507;-2.1426,-1.9587,1.2029;.9485,1.4629,.2576;.9264,.6105,-1.3081;-6.386,-1.3546,.7539;-4.4947,-2.6917,1.5964; Gaussian 16 GINC-GANDULLAS APULGAR Optimization dichlobentiazox CONF7 water EM64L-G16RevC.01 72 C1[X(C11H6Cl2N2O3S2)] 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,1.1171,-.5579;5.7169,-1.487,.7988;-3.1651,1.9763,-1.1767;1.6348,-1.943,1.0453;-.3868,-.1313,.1315;-3.4361,1.9386,-2.6195;-3.4825,3.2255,-.4733;-1.5386,1.5744,-.9019;3.2584,-2.3298,1.2441;-3.8487,.5443,-.333;-2.7676,-.1969,.1331;-1.5018,.4612,-.2385;-5.1625,.1698,-.1358;-2.9776,-1.3756,.8365;.8735,.4854,-.2242;-5.3719,-1.0194,.5736;-4.2988,-1.7769,1.0508;1.9416,-.4343,.2585;3.2942,-.2627,.1663;3.9844,-1.3722,.7431;-5.9899,.7605,-.507;-2.1426,-1.9587,1.2029;.9485,1.4629,.2576;.9264,.6105,-1.3081;-6.386,-1.3546,.7539;-4.4947,-2.6917,1.5964; Optimization dichlobentiazox CONF7 water 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 35 35 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/P8/dichlobentiazox/gaussian/water/CONF7/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 1 2 3 3 3 3 4 4 5 5 8 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 18 19 19 20 6 7 8 10 9 18 12 15 12 20 11 13 12 14 16 21 17 22 18 23 24 17 25 26 19 20 1.7338 1.7372 1.4684 1.4683 1.6978 1.7972 1.6808 1.729 1.3158 1.4474 1.2963 1.3019 1.3912 1.3803 1.4743 1.3885 1.4005 1.0823 1.3973 1.0824 1.4899 1.0924 1.0924 1.3975 1.0832 1.0831 1.3665 1.4283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 8 9 12 3 4 3 3 11 10 10 12 5 5 8 10 10 16 11 11 17 5 5 5 18 18 23 13 13 17 14 14 16 4 4 15 1 1 18 2 2 9 3 3 3 3 3 3 4 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 10 8 10 10 18 15 12 20 11 13 13 12 14 14 8 11 11 16 21 21 17 22 22 18 23 24 23 24 24 17 25 25 16 26 26 15 19 19 18 20 20 9 19 19 116.9106 109.2565 111.7545 109.3255 111.7611 95.7244 94.7755 118.4805 108.2619 108.894 106.6333 130.1865 123.1802 110.1768 120.2935 129.5297 123.6895 117.1076 119.2029 116.427 122.0464 121.5265 117.6774 120.8003 121.5223 106.3578 109.4303 109.5631 111.114 110.9412 109.3787 121.2246 119.15 119.6254 121.1973 119.4 119.4027 123.9757 108.4156 127.6083 124.1959 125.1026 110.7013 119.6815 123.105 117.2135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 6 7 10 6 6 7 7 8 8 18 9 9 15 15 12 12 12 3 3 4 4 3 3 13 13 3 3 11 11 10 10 14 14 10 10 12 12 10 10 21 21 11 11 22 22 5 5 23 23 24 24 13 13 25 25 4 4 15 15 1 1 18 18 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 10 10 10 10 10 10 9 18 18 12 12 15 15 15 12 12 20 20 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 12 12 12 11 13 11 13 11 13 20 15 19 8 11 18 23 24 5 11 2 19 12 14 12 14 16 21 16 21 5 8 5 8 17 22 17 22 17 25 17 25 16 26 16 26 4 19 4 19 4 19 14 26 14 26 1 20 1 20 2 9 2 9 -115.2659 115.6426 0.1752 113.3594 -66.6293 -113.4844 66.5269 -0.0232 179.9881 -0.0252 179.7851 0.0125 -0.311 179.6642 -177.1262 62.7658 -57.152 179.6833 -0.2914 -179.9718 0.0321 -0.1187 179.9335 179.871 -0.0768 -179.9512 0.0078 0.0618 -179.9792 -179.6934 0.283 0.2482 -179.7754 0.024 -179.9989 -179.9125 0.0646 0.0026 179.9743 -179.9567 0.0151 0.0383 -179.9819 -179.9387 0.0411 1.3464 -178.926 120.3578 -59.9146 -117.73 61.9976 -0.0525 179.9677 179.9758 -0.0039 179.8718 0.0027 0.1098 -179.7593 0.113 -179.891 179.9806 -0.0234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00430 0.00684 0.00894 0.01246 0.01522 0.01688 0.01716 0.01811 0.01966 0.02197 0.02258 0.02560 0.02750 0.02953 0.03221 0.04012 0.04215 0.04841 0.05532 0.07430 0.08999 0.09933 0.10480 0.10768 0.11142 0.11395 0.12056 0.12214 0.13687 0.14018 0.14602 0.15261 0.15483 0.17010 0.17439 0.18723 0.19168 0.19383 0.19473 0.20027 0.20695 0.21811 0.23032 0.23151 0.23854 0.24201 0.25094 0.27689 0.28049 0.31209 0.31528 0.33448 0.33543 0.34097 0.35855 0.36057 0.36282 0.36331 0.36579 0.38125 0.40893 0.40979 0.45144 0.46257 0.46827 0.48755 0.50396 0.52711 0.53549 0.55992 0.60515 Angle between quadratic step and forces= 70.27 degrees. 1 2 0.00013025 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.27644 3.28274 2.77495 2.77477 3.20838 3.39624 3.17631 3.26732 2.48644 2.73524 2.44970 2.46032 2.62890 2.60838 2.78611 2.62394 2.64651 2.04518 2.64056 2.04545 2.81546 2.06440 2.06438 2.64090 2.04691 2.04670 2.58233 2.69917 2.04047 1.90689 1.95048 1.90809 1.95060 1.67071 1.65415 2.06788 1.88953 1.90056 1.86110 2.27218 2.14990 1.92295 2.09952 2.26072 2.15879 2.04391 2.08048 2.03204 2.13011 2.12104 2.05386 2.10836 2.12096 1.85629 1.90992 1.91224 1.93931 1.93629 1.90902 2.11577 2.07956 2.08786 2.11529 2.08392 2.08397 2.16378 1.89221 2.22718 2.16763 2.18345 1.93210 2.08884 2.14859 2.04576 -2.01177 2.01834 0.00306 1.97849 -1.16290 -1.98068 1.16111 -0.00041 3.14139 -0.00044 3.13784 0.00022 -0.00543 3.13573 -3.09144 1.09547 -0.99749 3.13607 -0.00509 -3.14110 0.00056 -0.00207 3.14043 3.13934 -0.00134 -3.14074 0.00014 0.00108 -3.14123 -3.13624 0.00494 0.00433 -3.13767 0.00042 -3.14157 -3.14007 0.00113 0.00004 3.14114 -3.14084 0.00026 0.00067 -3.14128 -3.14052 0.00072 0.02350 -3.12285 2.10064 -1.04571 -2.05478 1.08206 -0.00092 3.14103 3.14117 -0.00007 3.13935 0.00005 0.00192 -3.13739 0.00197 -3.13969 3.14125 -0.00041 -0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00005 0.00004 -0.00012 0.00000 0.00007 -0.00004 -0.00006 0.00009 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00006 -0.00002 0.00006 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00003 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00007 0.00006 0.00007 -0.00005 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00006 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00013 -0.00011 0.00017 0.00011 0.00021 0.00006 0.00004 0.00003 0.00000 -0.00000 0.00004 0.00001 0.00005 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00003 -0.00010 -0.00008 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00027 0.00031 0.00028 0.00032 0.00031 0.00036 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00002 -0.00000 0.00002 -0.00004 -0.00002 -0.00001 -0.00005 0.00005 0.00004 -0.00012 0.00000 0.00007 -0.00004 -0.00006 0.00009 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00006 -0.00002 0.00006 0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00003 0.00002 -0.00003 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00007 0.00006 0.00007 -0.00005 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00006 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00013 -0.00011 0.00017 0.00011 0.00021 0.00006 0.00004 0.00003 0.00000 -0.00000 0.00004 0.00001 0.00005 -0.00004 -0.00005 -0.00005 -0.00006 -0.00005 -0.00003 -0.00010 -0.00008 -0.00001 -0.00003 0.00004 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00027 0.00031 0.00028 0.00032 0.00031 0.00036 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00002 -0.00000 0.00002 -0.00004 -0.00002 3.27643 3.28270 2.77500 2.77481 3.20826 3.39624 3.17638 3.26728 2.48638 2.73533 2.44973 2.46031 2.62888 2.60836 2.78609 2.62397 2.64653 2.04518 2.64055 2.04545 2.81544 2.06440 2.06436 2.64091 2.04691 2.04670 2.58233 2.69917 2.04044 1.90693 1.95042 1.90807 1.95066 1.67073 1.65413 2.06790 1.88955 1.90055 1.86107 2.27218 2.14993 1.92297 2.09949 2.26072 2.15881 2.04393 2.08044 2.03202 2.13015 2.12101 2.05386 2.10839 2.12093 1.85628 1.90991 1.91217 1.93937 1.93636 1.90897 2.11576 2.07956 2.08786 2.11530 2.08393 2.08396 2.16374 1.89223 2.22721 2.16761 2.18347 1.93210 2.08884 2.14858 2.04577 -2.01175 2.01839 0.00302 1.97855 -1.16285 -1.98066 1.16112 -0.00039 3.14140 -0.00043 3.13786 0.00020 -0.00555 3.13563 -3.09127 1.09558 -0.99728 3.13613 -0.00505 -3.14107 0.00056 -0.00207 3.14048 3.13935 -0.00129 -3.14078 0.00008 0.00103 -3.14129 -3.13629 0.00491 0.00424 -3.13775 0.00040 3.14158 -3.14003 0.00115 0.00006 3.14116 -3.14081 0.00030 0.00065 -3.14130 -3.14053 0.00071 0.02377 -3.12254 2.10092 -1.04538 -2.05446 1.08242 -0.00090 3.14105 3.14118 -0.00005 3.13934 0.00007 0.00186 -3.13741 0.00197 -3.13967 3.14121 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000726 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.057100e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 3 4 4 5 5 8 9 10 10 11 11 13 13 14 14 15 15 15 16 16 17 18 19 19 20 6 7 8 10 9 18 12 15 12 20 11 13 12 14 16 21 17 22 18 23 24 17 25 26 19 20 1.7338 1.7372 1.4684 1.4683 1.6978 1.7972 1.6808 1.729 1.3158 1.4474 1.2963 1.3019 1.3912 1.3803 1.4743 1.3885 1.4005 1.0823 1.3973 1.0824 1.4899 1.0924 1.0924 1.3975 1.0832 1.0831 1.3665 1.4283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 6 6 6 7 7 8 9 12 3 4 3 3 11 10 10 12 5 5 8 10 10 16 11 11 17 5 5 5 18 18 23 13 13 17 14 14 16 4 4 15 1 1 18 2 2 9 3 3 3 3 3 3 4 5 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 10 8 10 10 18 15 12 20 11 13 13 12 14 14 8 11 11 16 21 21 17 22 22 18 23 24 23 24 24 17 25 25 16 26 26 15 19 19 18 20 20 9 19 19 116.9106 109.2565 111.7545 109.3255 111.7611 95.7244 94.7755 118.4805 108.2619 108.894 106.6333 130.1865 123.1802 110.1768 120.2935 129.5297 123.6895 117.1076 119.2029 116.427 122.0464 121.5265 117.6774 120.8003 121.5223 106.3578 109.4303 109.5631 111.114 110.9412 109.3787 121.2246 119.15 119.6254 121.1973 119.4 119.4027 123.9757 108.4156 127.6083 124.1959 125.1026 110.7013 119.6815 123.105 117.2135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 6 7 10 6 6 7 7 8 8 18 9 9 15 15 12 12 12 3 3 4 4 3 3 13 13 3 3 11 11 10 10 14 14 10 10 12 12 10 10 21 21 11 11 22 22 5 5 23 23 24 24 13 13 25 25 4 4 15 15 1 1 18 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 5 8 8 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 10 10 10 10 10 10 9 18 18 12 12 15 15 15 12 12 20 20 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 12 12 12 11 13 11 13 11 13 20 15 19 8 11 18 23 24 5 11 2 19 12 14 12 14 16 21 16 21 5 8 5 8 17 22 17 22 17 25 17 25 16 26 16 26 4 19 4 19 4 19 14 26 14 26 1 20 1 20 2 9 2 -115.2659 115.6426 0.1752 113.3594 -66.6293 -113.4844 66.5269 -0.0232 179.9881 -0.0252 179.7851 0.0125 -0.311 179.6642 -177.1262 62.7658 -57.152 179.6833 -0.2914 -179.9718 0.0321 -0.1187 179.9335 179.871 -0.0768 -179.9512 0.0078 0.0618 -179.9792 -179.6934 0.283 0.2482 -179.7754 0.024 180.0011 -179.9125 0.0646 0.0026 179.9743 -179.9567 0.0151 0.0383 -179.9819 -179.9387 0.0411 1.3464 -178.926 120.3578 -59.9146 -117.73 61.9976 -0.0525 179.9677 179.9758 -0.0039 179.8718 0.0027 0.1098 -179.7593 0.113 -179.891 179.9806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 528 A 508 A 508 830 528 88 88 2015.7225668771 26 26 26 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 -0.0279806176 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.374347 0.000000 7.296630 9.735837 0.000000 4.217626 4.114803 6.583150 0.000000 4.664429 6.287891 3.724593 2.864301 0.000000 7.812254 10.353597 1.468440 7.362919 4.599036 0.000000 7.826607 10.414128 1.468346 7.430110 4.606223 2.502823 0.000000 5.622111 8.056450 1.697800 5.121941 2.303028 2.585207 2.586227 0.000000 3.970174 2.636785 8.103401 1.680830 4.399883 8.829738 8.902323 6.546742 0.000000 7.926919 9.844131 1.797215 6.177001 3.557676 2.709716 2.709745 2.592528 7.826805 0.000000 6.981613 8.607793 2.568389 4.823137 2.381766 3.547431 3.548470 2.391474 6.488221 1.391151 0.000000 5.603755 7.548534 2.437692 4.155347 1.315767 3.404901 3.408740 1.296326 5.713826 2.350292 1.474345 0.000000 9.274973 11.044425 2.887325 7.215468 4.792685 3.503963 3.503361 3.961343 8.891826 1.380293 2.437675 3.673759 0.000000 7.589861 8.695306 3.914483 4.651949 2.959362 4.810158 4.810417 3.714129 6.321818 2.410825 1.388528 2.589915 2.847300 0.000000 3.260066 5.328706 4.409124 2.843992 1.447427 5.140239 5.152176 2.731927 3.971062 4.723801 3.721683 2.375421 6.044886 4.406735 0.000000 9.731332 11.100934 4.111943 7.083106 5.082915 4.763712 4.762894 4.857876 8.754990 2.363724 2.766385 4.222558 1.400475 2.434862 6.473489 0.000000 8.985425 10.023056 4.509282 5.935999 4.342493 5.293403 5.292725 4.760517 7.579922 2.739551 2.383896 3.807234 2.437935 1.397323 5.787591 1.397507 0.000000 2.745297 3.956309 5.826639 1.728991 2.351483 6.544759 6.584145 4.182518 2.509678 5.902160 4.716925 3.592510 7.140693 5.041778 1.489880 7.343712 6.432252 0.000000 1.733816 2.787156 6.967031 2.519829 3.683485 7.609458 7.648549 5.279400 2.331536 7.205659 6.062285 4.867171 8.473157 6.404976 2.563590 8.708641 7.792897 1.366511 0.000000 2.809703 1.737153 8.124895 2.436703 4.584882 8.793924 8.852877 6.472424 1.301948 8.135623 6.880655 5.867139 9.317532 6.962674 3.750227 9.364517 8.298815 2.299443 1.428339 0.000000 10.050648 11.991860 3.147406 8.237433 5.709469 3.517427 3.516268 4.542258 9.906975 2.159116 3.421904 4.506097 1.082263 3.929555 6.874712 2.172027 3.424149 8.057477 9.364553 10.276090 0.000000 7.138754 7.883929 4.710841 3.780721 2.751342 5.610030 5.610738 4.156557 5.413884 3.396221 2.153783 2.888617 3.929690 1.082407 4.135982 3.421547 2.169251 4.460532 5.788713 6.172112 5.011937 0.000000 3.229621 5.633101 4.386682 3.562545 2.083379 5.265857 4.824416 2.746427 4.549056 4.919980 4.071918 2.693246 6.258747 4.879251 1.092434 6.797813 6.217748 2.141438 2.913464 4.182148 7.015686 4.706985 0.000000 3.256235 5.638003 4.315466 3.544145 2.085028 4.745041 5.193629 2.677785 4.538482 4.874126 4.046627 2.657532 6.216405 4.877037 1.092421 6.772496 6.210261 2.139287 2.922818 4.182113 6.964183 4.724863 1.782907 0.000000 10.808829 12.103707 5.019641 8.047707 6.154271 5.561218 5.560013 5.900671 9.706027 3.350390 3.849475 5.304549 2.147656 3.409452 7.552670 1.083178 2.150087 8.393017 9.759333 10.370457 2.494107 4.309695 7.872785 7.847657 0.000000 9.603887 10.313325 5.590068 6.199696 5.057399 6.350948 6.349950 5.760184 7.769607 3.822507 3.368713 4.718697 3.410986 2.147418 6.498196 2.147613 1.083066 6.950779 8.283312 8.623528 4.310194 2.495007 6.977322 6.980698 2.464679 0.000000 C11H6Cl2N2O3S2 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.756,-2.169,-.0675;6.0417,.3111,.0374;-3.5139,-1.5539,.0367;2.1841,1.7432,.0413;-.245,.2286,-.0591;-3.9337,-2.1522,1.3103;-3.9894,-2.2034,-1.1914;-1.8196,-1.4509,-.002;3.8639,1.7976,.0615;-3.802,.2198,.0069;-2.5505,.8259,-.0318;-1.4894,-.1977,-.0308;-4.9854,.9302,.0179;-2.4432,2.2099,-.0635;.8206,-.7509,-.0515;-4.8748,2.3259,-.0138;-3.6265,2.953,-.0543;2.0966,.0174,-.0168;3.3696,-.4795,-.019;4.3256,.5807,.0268;-5.9495,.4395,.0485;-1.4736,2.6902,-.0938;.7557,-1.3655,-.9523;.7248,-1.3888,.8302;-5.7759,2.9269,-.0072;-3.5754,4.0346,-.0786; 0.5498558 0.1069701 0.0912423 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= 508 RedAO= T EigKep= 2.69D-06 NBF= 508 NBsUse= 504 1.00D-06 EigRej= 9.96D-07 NBFU= 504 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= 514 514 514 514 514 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -2474.98774270851 -2474.98774271 1 2.468813479108e+03 -9.878727800428e+03 2.919227377279e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324053590 LenY= 11323774278 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8022 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8431532347. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 129286 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.52D-14 1.23D-09 XBig12= 3.03D+02 7.00D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.52D-14 1.23D-09 XBig12= 8.56D+01 1.78D+00. 78 vectors produced by pass 2 Test12= 4.52D-14 1.23D-09 XBig12= 1.32D+00 1.47D-01. 78 vectors produced by pass 3 Test12= 4.52D-14 1.23D-09 XBig12= 3.05D-02 2.58D-02. 78 vectors produced by pass 4 Test12= 4.52D-14 1.23D-09 XBig12= 1.31D-04 1.26D-03. 78 vectors produced by pass 5 Test12= 4.52D-14 1.23D-09 XBig12= 3.98D-07 6.91D-05. 53 vectors produced by pass 6 Test12= 4.52D-14 1.23D-09 XBig12= 6.65D-10 2.28D-06. 7 vectors produced by pass 7 Test12= 4.52D-14 1.23D-09 XBig12= 1.02D-12 8.82D-08. 2 vectors produced by pass 8 Test12= 4.52D-14 1.23D-09 XBig12= 1.59D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 530 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.159 -12.090 348.229 -1.274 -0.089 174.643 397.052 -15.217 402.194 -1.597 0.384 200.520 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14532.300S 2023-02-16T12:49:25.000 -101.58284 -101.58047 -89.09066 -88.93008 -19.21563 -19.14775 -19.14771 -14.36284 -14.35194 -10.33000 -10.29663 -10.26901 -10.26645 -10.25260 -10.23499 -10.22603 -10.21192 -10.20852 -10.20358 -10.20090 -9.49703 -9.49499 -8.15304 -8.01374 -7.26201 -7.25979 -7.25163 -7.25139 -7.24980 -7.24925 -6.11551 -6.11533 -6.11419 -5.97779 -5.97289 -5.96869 -1.15111 -1.13900 -1.03467 -1.01368 -0.97824 -0.90388 -0.89555 -0.88861 -0.83481 -0.79843 -0.79403 -0.76011 -0.75363 -0.70983 -0.66435 -0.63877 -0.63162 -0.59343 -0.58808 -0.55977 -0.55154 -0.52778 -0.52152 -0.51489 -0.49774 -0.49279 -0.48558 -0.46744 -0.46552 -0.46043 -0.45605 -0.43686 -0.42710 -0.40268 -0.40117 -0.39141 -0.38526 -0.37759 -0.37532 -0.36706 -0.36207 -0.35652 -0.35149 -0.35138 -0.34416 -0.32920 -0.32470 -0.31534 -0.28924 -0.28769 -0.28265 -0.27102 -0.08951 -0.06354 -0.05133 -0.02853 -0.02084 -0.00464 0.00728 0.00776 0.01598 0.01755 0.02065 0.02544 0.03046 0.03338 0.03374 0.03660 0.04135 0.04683 0.04895 0.05389 0.05511 0.06214 0.06853 0.06959 0.07044 0.07461 0.07879 0.08289 0.08928 0.09041 0.09581 0.09828 0.09880 0.10442 0.10794 0.11107 0.11726 0.11830 0.12963 0.13033 0.13151 0.13226 0.13551 0.14450 0.14812 0.15288 0.15331 0.15885 0.15976 0.16556 0.16879 0.16996 0.17836 0.17981 0.18201 0.18579 0.18654 0.18998 0.20050 0.20898 0.21022 0.21309 0.21419 0.21594 0.22111 0.22497 0.22619 0.22713 0.22886 0.23560 0.23655 0.23798 0.24352 0.24647 0.25075 0.25342 0.25478 0.26031 0.26139 0.26388 0.27256 0.27299 0.28166 0.28321 0.28660 0.28962 0.29283 0.29716 0.30521 0.30772 0.30919 0.31580 0.32460 0.33276 0.34181 0.34404 0.34438 0.35030 0.35829 0.36177 0.37769 0.38023 0.38289 0.38793 0.39493 0.40131 0.40716 0.41991 0.42367 0.42721 0.43367 0.44342 0.44793 0.45558 0.46503 0.46703 0.48052 0.48317 0.49228 0.49748 0.51115 0.51738 0.52899 0.53084 0.53278 0.53591 0.54306 0.55362 0.56223 0.56793 0.57352 0.58288 0.58905 0.59858 0.60123 0.60328 0.61595 0.62524 0.63428 0.64616 0.66082 0.66253 0.67140 0.67936 0.68385 0.68930 0.70569 0.70816 0.72405 0.73009 0.74050 0.74507 0.76041 0.76446 0.76890 0.77536 0.79730 0.80808 0.81204 0.81717 0.83039 0.83272 0.83445 0.83948 0.84799 0.84987 0.85632 0.86344 0.86725 0.87126 0.88650 0.88686 0.89240 0.89982 0.90632 0.92332 0.92759 0.93494 0.94139 0.95673 0.96138 0.96705 0.97164 0.98207 0.98599 0.99180 0.99340 1.00567 1.01107 1.01200 1.02463 1.03195 1.03531 1.03792 1.04721 1.05231 1.06607 1.06840 1.08706 1.09521 1.10194 1.11422 1.12376 1.12634 1.15338 1.15858 1.16123 1.16504 1.18114 1.18464 1.20527 1.22343 1.23485 1.24860 1.25434 1.26895 1.27046 1.31554 1.33441 1.33528 1.34712 1.37452 1.38812 1.42058 1.45378 1.47079 1.48619 1.48836 1.49850 1.50227 1.52098 1.53656 1.54152 1.55451 1.55687 1.56178 1.59913 1.61461 1.62680 1.64268 1.64675 1.65141 1.66074 1.66877 1.69667 1.70028 1.70635 1.73621 1.74155 1.76598 1.77620 1.80121 1.80918 1.81912 1.85917 1.87062 1.88667 1.90537 1.90770 1.91265 1.91646 1.92396 1.94174 1.95560 1.96407 1.97306 1.98525 1.99842 2.01095 2.03394 2.03986 2.04882 2.06873 2.07512 2.08610 2.11353 2.11639 2.17341 2.18550 2.22017 2.22350 2.23499 2.24949 2.28508 2.30841 2.31313 2.34610 2.36442 2.37644 2.38483 2.40046 2.40231 2.44384 2.45681 2.46549 2.48369 2.50306 2.51882 2.51990 2.54720 2.55270 2.58538 2.61158 2.61576 2.64477 2.69822 2.70338 2.71831 2.72149 2.74013 2.75245 2.76062 2.77133 2.77600 2.78773 2.79088 2.80554 2.80696 2.81117 2.81802 2.82457 2.82853 2.84381 2.86562 2.87366 2.88494 2.88657 2.91081 2.91454 2.92150 2.97146 3.01179 3.01485 3.04457 3.07961 3.09849 3.12118 3.17305 3.19095 3.20694 3.21641 3.22760 3.24770 3.30581 3.34766 3.36725 3.38259 3.39590 3.45928 3.51039 3.51701 3.56135 3.57375 3.62846 3.77639 3.80682 3.85627 3.86467 3.89946 3.92810 4.01148 4.04293 4.06541 4.07682 4.13395 4.18052 4.22624 4.34084 4.63443 4.71587 4.81652 4.96721 4.98594 5.01346 5.01532 5.07960 5.15073 5.24382 5.37172 5.80115 7.98611 8.15489 9.76840 9.79029 17.24899 17.35868 17.39447 17.45380 17.45512 17.49250 23.49360 23.55547 23.81241 23.85003 23.86449 23.91874 23.94459 24.03922 24.05850 24.07418 24.16520 25.76844 25.84658 26.01085 26.10930 26.52252 26.68647 35.52573 35.59129 49.82916 49.91756 49.93274 189.15341 189.26539 215.76028 215.78630 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 Cl Cl S S O O O N N C C C C C C C C C C C H H H H H H 0.565826 0.469306 0.928033 0.557324 -0.043571 -0.232250 -0.230755 -0.332765 -0.002865 -0.783609 0.569071 0.005711 -0.084461 -0.266138 -0.840430 -0.037022 -0.503267 -0.345892 0.934125 -1.620765 0.198624 0.200727 0.257942 0.258638 0.190189 0.188274 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl S S O O O N N C C C C C C C C C C C 0.565826 0.469306 0.928033 0.557324 -0.043571 -0.232250 -0.230755 -0.332765 -0.002865 -0.783609 0.569071 0.005711 0.114163 -0.065410 -0.323850 0.153167 -0.314993 -0.345892 0.934125 -1.620765 0.00000 -3.24843858e-01 3.23935227e+00 -1.32018963e-01 3.64159202e+02 -1.20903827e+01 3.48228915e+02 -1.27383313e+00 -8.91905235e-02 1.74643293e+02 -5.5473 -3.1120 -0.0017 0.0020 0.0025 6.6941 16.8922 25.8448 38.0080 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4120 25.1595 37.9431 70.9716 100.0111 122.9639 124.1359 137.4843 140.1272 187.5962 189.1274 241.9443 245.5208 269.2618 286.7425 338.3934 371.4648 393.7260 421.6077 436.0194 444.5746 466.6850 511.3992 517.9553 523.9779 543.7302 565.7516 598.7818 661.4028 671.4279 673.8774 699.5714 750.3653 766.9569 774.4799 791.7739 812.9764 899.3244 915.1587 961.5203 986.4860 996.2293 1001.5150 1024.2737 1034.6976 1043.9497 1096.6282 1140.6462 1177.3632 1187.5670 1201.6599 1216.9088 1264.7477 1295.2655 1307.6481 1341.7189 1372.1609 1416.6602 1444.6031 1463.8744 1473.4450 1491.4804 1555.6003 1575.4313 1621.0480 1643.1311 3061.2180 3113.2014 3192.1977 3202.6988 3212.0938 3215.5935 12.8041 10.9296 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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) 0 1-A -2474.9877427 3.128E-9 1.047E-5 0.1596541 0.1771833 -2474.8105594 -2474.8096152 -2474.8769047 11.2013122,-9.4469133,-1.7543989,29.96751,-17.0733651,6.4864414 C01 [X(C11H6Cl2N2O3S2)] -1.0524559 -2.6167155 1.6314081 -0.2226275 -0.244823 0.1278389 -0.3643978 -0.5428335 0.2749074 0.1899002 0.2756768 -0.1590774 -1.1441616 0.0470195 -0.0231437 0.1033977 -0.0368493 -0.0019339 -0.0518649 -0.0029002 -0.0405801 2.5202427 -0.6871718 0.3892874 -0.3876567 3.6047527 -0.3096952 0.2191219 -0.3190444 3.2911034 0.0811921 -0.287572 0.1511831 -0.2675474 0.2028844 0.0296365 0.1349513 0.0334372 0.2414919 -2.8128043 0.5620343 -0.3536713 0.6228756 -0.8099696 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-0.000002849 0.000000447 0.000000099 -0.000001726 0.000000644 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,1.1171,-.5579;5.7169,-1.487,.7988;-3.1651,1.9763,-1.1767;1.6348,-1.943,1.0453;-.3868,-.1313,.1315;-3.4361,1.9386,-2.6195;-3.4825,3.2255,-.4733;-1.5386,1.5744,-.9019;3.2584,-2.3298,1.2441;-3.8487,.5443,-.333;-2.7676,-.1969,.1331;-1.5018,.4612,-.2385;-5.1625,.1698,-.1358;-2.9776,-1.3756,.8365;.8735,.4854,-.2242;-5.3719,-1.0194,.5736;-4.2988,-1.7769,1.0508;1.9416,-.4343,.2585;3.2942,-.2627,.1663;3.9844,-1.3722,.7431;-5.9899,.7605,-.507;-2.1426,-1.9587,1.2029;.9485,1.4629,.2576;.9264,.6105,-1.3081;-6.386,-1.3546,.7539;-4.4947,-2.6917,1.5964; Gaussian 16 16-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C11H6Cl2N2O3S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,1.1171,-.5579;5.7169,-1.487,.7988;-3.1651,1.9763,-1.1767;1.6348,-1.943,1.0453;-.3868,-.1313,.1315;-3.4361,1.9386,-2.6195;-3.4825,3.2255,-.4733;-1.5386,1.5744,-.9019;3.2584,-2.3298,1.2441;-3.8487,.5443,-.333;-2.7676,-.1969,.1331;-1.5018,.4612,-.2385;-5.1625,.1698,-.1358;-2.9776,-1.3756,.8365;.8735,.4854,-.2242;-5.3719,-1.0194,.5736;-4.2988,-1.7769,1.0508;1.9416,-.4343,.2585;3.2942,-.2627,.1663;3.9844,-1.3722,.7431;-5.9899,.7605,-.507;-2.1426,-1.9587,1.2029;.9485,1.4629,.2576;.9264,.6105,-1.3081;-6.386,-1.3546,.7539;-4.4947,-2.6917,1.5964; oldchk=/home/apulgar/almacen/pesticidas/P8/dichlobentiazox/gaussian/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dichlobentiazox CONF7 water 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 35 35 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 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 3.6000000 3.6000000 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 528 A 508 A 508 830 528 88 88 2015.7225668771 26 26 26 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 -0.0279806176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.374347 0.000000 7.296630 9.735837 0.000000 4.217626 4.114803 6.583150 0.000000 4.664429 6.287891 3.724593 2.864301 0.000000 7.812254 10.353597 1.468440 7.362919 4.599036 0.000000 7.826607 10.414128 1.468346 7.430110 4.606223 2.502823 0.000000 5.622111 8.056450 1.697800 5.121941 2.303028 2.585207 2.586227 0.000000 3.970174 2.636785 8.103401 1.680830 4.399883 8.829738 8.902323 6.546742 0.000000 7.926919 9.844131 1.797215 6.177001 3.557676 2.709716 2.709745 2.592528 7.826805 0.000000 6.981613 8.607793 2.568389 4.823137 2.381766 3.547431 3.548470 2.391474 6.488221 1.391151 0.000000 5.603755 7.548534 2.437692 4.155347 1.315767 3.404901 3.408740 1.296326 5.713826 2.350292 1.474345 0.000000 9.274973 11.044425 2.887325 7.215468 4.792685 3.503963 3.503361 3.961343 8.891826 1.380293 2.437675 3.673759 0.000000 7.589861 8.695306 3.914483 4.651949 2.959362 4.810158 4.810417 3.714129 6.321818 2.410825 1.388528 2.589915 2.847300 0.000000 3.260066 5.328706 4.409124 2.843992 1.447427 5.140239 5.152176 2.731927 3.971062 4.723801 3.721683 2.375421 6.044886 4.406735 0.000000 9.731332 11.100934 4.111943 7.083106 5.082915 4.763712 4.762894 4.857876 8.754990 2.363724 2.766385 4.222558 1.400475 2.434862 6.473489 0.000000 8.985425 10.023056 4.509282 5.935999 4.342493 5.293403 5.292725 4.760517 7.579922 2.739551 2.383896 3.807234 2.437935 1.397323 5.787591 1.397507 0.000000 2.745297 3.956309 5.826639 1.728991 2.351483 6.544759 6.584145 4.182518 2.509678 5.902160 4.716925 3.592510 7.140693 5.041778 1.489880 7.343712 6.432252 0.000000 1.733816 2.787156 6.967031 2.519829 3.683485 7.609458 7.648549 5.279400 2.331536 7.205659 6.062285 4.867171 8.473157 6.404976 2.563590 8.708641 7.792897 1.366511 0.000000 2.809703 1.737153 8.124895 2.436703 4.584882 8.793924 8.852877 6.472424 1.301948 8.135623 6.880655 5.867139 9.317532 6.962674 3.750227 9.364517 8.298815 2.299443 1.428339 0.000000 10.050648 11.991860 3.147406 8.237433 5.709469 3.517427 3.516268 4.542258 9.906975 2.159116 3.421904 4.506097 1.082263 3.929555 6.874712 2.172027 3.424149 8.057477 9.364553 10.276090 0.000000 7.138754 7.883929 4.710841 3.780721 2.751342 5.610030 5.610738 4.156557 5.413884 3.396221 2.153783 2.888617 3.929690 1.082407 4.135982 3.421547 2.169251 4.460532 5.788713 6.172112 5.011937 0.000000 3.229621 5.633101 4.386682 3.562545 2.083379 5.265857 4.824416 2.746427 4.549056 4.919980 4.071918 2.693246 6.258747 4.879251 1.092434 6.797813 6.217748 2.141438 2.913464 4.182148 7.015686 4.706985 0.000000 3.256235 5.638003 4.315466 3.544145 2.085028 4.745041 5.193629 2.677785 4.538482 4.874126 4.046627 2.657532 6.216405 4.877037 1.092421 6.772496 6.210261 2.139287 2.922818 4.182113 6.964183 4.724863 1.782907 0.000000 10.808829 12.103707 5.019641 8.047707 6.154271 5.561218 5.560013 5.900671 9.706027 3.350390 3.849475 5.304549 2.147656 3.409452 7.552670 1.083178 2.150087 8.393017 9.759333 10.370457 2.494107 4.309695 7.872785 7.847657 0.000000 9.603887 10.313325 5.590068 6.199696 5.057399 6.350948 6.349950 5.760184 7.769607 3.822507 3.368713 4.718697 3.410986 2.147418 6.498196 2.147613 1.083066 6.950779 8.283312 8.623528 4.310194 2.495007 6.977322 6.980698 2.464679 0.000000 C11H6Cl2N2O3S2 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.756,-2.169,-.0675;6.0417,.3111,.0374;-3.5139,-1.5539,.0367;2.1841,1.7432,.0413;-.245,.2286,-.0591;-3.9337,-2.1522,1.3103;-3.9894,-2.2034,-1.1914;-1.8196,-1.4509,-.002;3.8639,1.7976,.0615;-3.802,.2198,.0069;-2.5505,.8259,-.0318;-1.4894,-.1977,-.0308;-4.9854,.9302,.0179;-2.4432,2.2099,-.0635;.8206,-.7509,-.0515;-4.8748,2.3259,-.0138;-3.6265,2.953,-.0543;2.0966,.0174,-.0168;3.3696,-.4795,-.019;4.3256,.5807,.0268;-5.9495,.4395,.0485;-1.4736,2.6902,-.0938;.7557,-1.3655,-.9523;.7248,-1.3888,.8302;-5.7759,2.9269,-.0072;-3.5754,4.0346,-.0786; 0.5498558 0.1069701 0.0912423 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= 508 RedAO= T EigKep= 2.69D-06 NBF= 508 NBsUse= 504 1.00D-06 EigRej= 9.96D-07 NBFU= 504 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= 514 514 514 514 514 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -2474.98774270853 -2474.98774271 1 2.468813478642e+03 -9.878727798452e+03 2.919227375770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324053590 LenY= 11323774278 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. PT233.100S 2023-02-16T12:49:57.000 -101.58284 -101.58047 -89.09066 -88.93008 -19.21563 -19.14775 -19.14771 -14.36284 -14.35194 -10.33000 -10.29663 -10.26901 -10.26645 -10.25260 -10.23499 -10.22603 -10.21192 -10.20852 -10.20358 -10.20090 -9.49703 -9.49499 -8.15304 -8.01374 -7.26201 -7.25979 -7.25163 -7.25139 -7.24980 -7.24925 -6.11551 -6.11533 -6.11419 -5.97779 -5.97289 -5.96869 -1.15111 -1.13900 -1.03467 -1.01368 -0.97824 -0.90388 -0.89555 -0.88861 -0.83481 -0.79843 -0.79403 -0.76011 -0.75363 -0.70983 -0.66435 -0.63877 -0.63162 -0.59343 -0.58808 -0.55977 -0.55154 -0.52778 -0.52152 -0.51489 -0.49774 -0.49279 -0.48558 -0.46744 -0.46552 -0.46043 -0.45605 -0.43686 -0.42710 -0.40268 -0.40117 -0.39141 -0.38526 -0.37759 -0.37532 -0.36706 -0.36207 -0.35652 -0.35149 -0.35138 -0.34416 -0.32920 -0.32470 -0.31534 -0.28924 -0.28769 -0.28265 -0.27102 -0.08951 -0.06354 -0.05133 -0.02853 -0.02084 -0.00464 0.00728 0.00776 0.01598 0.01755 0.02065 0.02544 0.03046 0.03338 0.03374 0.03660 0.04135 0.04683 0.04895 0.05389 0.05511 0.06214 0.06853 0.06959 0.07044 0.07461 0.07879 0.08289 0.08928 0.09041 0.09581 0.09828 0.09880 0.10442 0.10794 0.11107 0.11726 0.11830 0.12963 0.13033 0.13151 0.13226 0.13551 0.14450 0.14812 0.15288 0.15331 0.15885 0.15976 0.16556 0.16879 0.16996 0.17836 0.17981 0.18201 0.18579 0.18654 0.18998 0.20050 0.20898 0.21022 0.21309 0.21419 0.21594 0.22111 0.22497 0.22619 0.22713 0.22886 0.23560 0.23655 0.23798 0.24352 0.24647 0.25075 0.25342 0.25478 0.26031 0.26139 0.26388 0.27256 0.27299 0.28166 0.28321 0.28660 0.28962 0.29283 0.29716 0.30521 0.30772 0.30919 0.31580 0.32460 0.33276 0.34181 0.34404 0.34438 0.35030 0.35829 0.36177 0.37769 0.38023 0.38289 0.38793 0.39493 0.40131 0.40716 0.41991 0.42367 0.42721 0.43367 0.44342 0.44793 0.45558 0.46503 0.46703 0.48052 0.48317 0.49228 0.49748 0.51115 0.51738 0.52899 0.53084 0.53278 0.53591 0.54306 0.55362 0.56223 0.56793 0.57352 0.58288 0.58905 0.59858 0.60123 0.60328 0.61595 0.62524 0.63428 0.64616 0.66082 0.66253 0.67140 0.67936 0.68385 0.68930 0.70569 0.70816 0.72405 0.73009 0.74050 0.74507 0.76041 0.76446 0.76890 0.77536 0.79730 0.80808 0.81204 0.81717 0.83039 0.83272 0.83445 0.83948 0.84799 0.84987 0.85632 0.86344 0.86725 0.87126 0.88650 0.88686 0.89240 0.89982 0.90632 0.92332 0.92759 0.93494 0.94139 0.95673 0.96138 0.96705 0.97164 0.98207 0.98599 0.99180 0.99340 1.00567 1.01107 1.01200 1.02463 1.03195 1.03531 1.03792 1.04721 1.05231 1.06607 1.06840 1.08706 1.09521 1.10194 1.11422 1.12376 1.12634 1.15338 1.15858 1.16123 1.16504 1.18114 1.18464 1.20527 1.22343 1.23485 1.24860 1.25434 1.26895 1.27046 1.31554 1.33441 1.33528 1.34712 1.37452 1.38812 1.42058 1.45378 1.47079 1.48619 1.48836 1.49850 1.50227 1.52098 1.53656 1.54152 1.55451 1.55687 1.56178 1.59913 1.61461 1.62680 1.64268 1.64675 1.65141 1.66074 1.66877 1.69667 1.70028 1.70635 1.73621 1.74155 1.76598 1.77620 1.80121 1.80918 1.81912 1.85917 1.87062 1.88667 1.90537 1.90770 1.91265 1.91646 1.92396 1.94174 1.95560 1.96407 1.97306 1.98525 1.99842 2.01095 2.03394 2.03986 2.04882 2.06873 2.07512 2.08610 2.11353 2.11639 2.17341 2.18550 2.22017 2.22350 2.23499 2.24949 2.28508 2.30841 2.31313 2.34610 2.36442 2.37644 2.38483 2.40046 2.40231 2.44384 2.45681 2.46549 2.48369 2.50306 2.51882 2.51990 2.54719 2.55270 2.58538 2.61158 2.61576 2.64477 2.69822 2.70338 2.71831 2.72149 2.74013 2.75245 2.76062 2.77133 2.77600 2.78773 2.79088 2.80554 2.80696 2.81117 2.81802 2.82457 2.82853 2.84381 2.86562 2.87366 2.88494 2.88657 2.91081 2.91454 2.92150 2.97146 3.01179 3.01485 3.04457 3.07961 3.09849 3.12118 3.17305 3.19095 3.20694 3.21641 3.22760 3.24770 3.30581 3.34766 3.36725 3.38259 3.39590 3.45928 3.51039 3.51701 3.56135 3.57375 3.62846 3.77639 3.80682 3.85627 3.86467 3.89946 3.92810 4.01148 4.04293 4.06541 4.07682 4.13395 4.18052 4.22624 4.34084 4.63443 4.71587 4.81652 4.96721 4.98594 5.01346 5.01532 5.07960 5.15073 5.24382 5.37172 5.80115 7.98611 8.15489 9.76840 9.79029 17.24899 17.35868 17.39447 17.45380 17.45512 17.49250 23.49360 23.55547 23.81241 23.85003 23.86449 23.91874 23.94459 24.03922 24.05850 24.07418 24.16520 25.76844 25.84658 26.01085 26.10930 26.52252 26.68647 35.52573 35.59129 49.82916 49.91756 49.93274 189.15341 189.26539 215.76028 215.78630 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 Cl Cl S S O O O N N C C C C C C C C C C C H H H H H H 0.565826 0.469306 0.928033 0.557324 -0.043570 -0.232250 -0.230755 -0.332765 -0.002864 -0.783609 0.569070 0.005710 -0.084461 -0.266138 -0.840430 -0.037022 -0.503267 -0.345893 0.934125 -1.620765 0.198624 0.200727 0.257942 0.258638 0.190189 0.188274 -0.00000 -0.8257 8.2336 -0.3356 8.2817 -159.8516 -148.1611 -150.0911 -48.8453 0.1355 -0.0503 -7.1503 4.5402 2.6102 -48.8453 0.1355 -0.0503 -138.4773 59.4918 -1.4556 2.4770 128.9569 -1.8952 42.6731 3.5391 -1.9652 -0.7139 -11078.4604 -2169.7680 -291.9887 -922.3529 -11.2369 -378.8527 -3.8714 3.1071 3.6138 -2421.3467 -2117.7108 -480.3609 -3.3684 0.8094 -38.8938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-16T00:00:00.000 0 Wavefunction dichlobentiazox CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2474.9877427 RMSD=7.081e-09 Dipole=-1.0524553,-2.6167175,1.6314103 Quadrupole=11.2013095,-9.4469039,-1.7544056,29.9674998,-17.0733646,6.4864364 PG=C01 [X(C11H6Cl2N2O3S2)] 0 4.0542864816 1.1171244208 -0.557947513 0 5.7168648 -1.4869558969 0.7988202234 0 -3.1651123774 1.9762998538 -1.1767451236 0 1.6348441602 -1.942961015 1.0453443514 0 -0.3867750516 -0.13127492 0.1315227565 0 -3.4361452902 1.9386389226 -2.6194646875 0 -3.4825186244 3.225485611 -0.4733054021 0 -1.5386345699 1.5743649604 -0.9018934036 0 3.2584260225 -2.3298295569 1.244104833 0 -3.8487040427 0.5442675447 -0.3329642228 0 -2.7676360977 -0.1969144693 0.1331296757 0 -1.5017779304 0.4612403364 -0.2385259933 0 -5.1625178545 0.1697973326 -0.1357996893 0 -2.9776462895 -1.3755724071 0.8364586453 0 0.8734772411 0.4853812489 -0.224207619 0 -5.3719327412 -1.0194316414 0.5735735307 0 -4.2988283756 -1.7768840911 1.0507923929 0 1.9416450935 -0.4342859008 0.2584639434 0 3.2942011126 -0.2626766702 0.1663020318 0 3.9844013101 -1.3722212228 0.743091837 0 -5.989904547 0.760526843 -0.5069640138 0 -2.1425619271 -1.958661488 1.2028547886 0 0.9485301417 1.4629431187 0.2576137503 0 0.9264121513 0.6105002911 -1.3081476269 0 -6.3860348974 -1.3546023573 0.7539394959 0 -4.49474791 -2.6917438779 1.5963925039 Gaussian 16 16-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C11H6Cl2N2O3S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,1.1171,-.5579;5.7169,-1.487,.7988;-3.1651,1.9763,-1.1767;1.6348,-1.943,1.0453;-.3868,-.1313,.1315;-3.4361,1.9386,-2.6195;-3.4825,3.2255,-.4733;-1.5386,1.5744,-.9019;3.2584,-2.3298,1.2441;-3.8487,.5443,-.333;-2.7676,-.1969,.1331;-1.5018,.4612,-.2385;-5.1625,.1698,-.1358;-2.9776,-1.3756,.8365;.8735,.4854,-.2242;-5.3719,-1.0194,.5736;-4.2988,-1.7769,1.0508;1.9416,-.4343,.2585;3.2942,-.2627,.1663;3.9844,-1.3722,.7431;-5.9899,.7605,-.507;-2.1426,-1.9587,1.2029;.9485,1.4629,.2576;.9264,.6105,-1.3081;-6.386,-1.3546,.7539;-4.4947,-2.6917,1.5964; oldchk=/home/apulgar/almacen/pesticidas/P8/dichlobentiazox/gaussian/water/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 dichlobentiazox CONF7 water 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 35 35 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 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 3.6000000 3.6000000 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 528 A 508 A 508 830 528 88 88 2015.7225668771 26 26 26 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 -0.0279806176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.374347 0.000000 7.296630 9.735837 0.000000 4.217626 4.114803 6.583150 0.000000 4.664429 6.287891 3.724593 2.864301 0.000000 7.812254 10.353597 1.468440 7.362919 4.599036 0.000000 7.826607 10.414128 1.468346 7.430110 4.606223 2.502823 0.000000 5.622111 8.056450 1.697800 5.121941 2.303028 2.585207 2.586227 0.000000 3.970174 2.636785 8.103401 1.680830 4.399883 8.829738 8.902323 6.546742 0.000000 7.926919 9.844131 1.797215 6.177001 3.557676 2.709716 2.709745 2.592528 7.826805 0.000000 6.981613 8.607793 2.568389 4.823137 2.381766 3.547431 3.548470 2.391474 6.488221 1.391151 0.000000 5.603755 7.548534 2.437692 4.155347 1.315767 3.404901 3.408740 1.296326 5.713826 2.350292 1.474345 0.000000 9.274973 11.044425 2.887325 7.215468 4.792685 3.503963 3.503361 3.961343 8.891826 1.380293 2.437675 3.673759 0.000000 7.589861 8.695306 3.914483 4.651949 2.959362 4.810158 4.810417 3.714129 6.321818 2.410825 1.388528 2.589915 2.847300 0.000000 3.260066 5.328706 4.409124 2.843992 1.447427 5.140239 5.152176 2.731927 3.971062 4.723801 3.721683 2.375421 6.044886 4.406735 0.000000 9.731332 11.100934 4.111943 7.083106 5.082915 4.763712 4.762894 4.857876 8.754990 2.363724 2.766385 4.222558 1.400475 2.434862 6.473489 0.000000 8.985425 10.023056 4.509282 5.935999 4.342493 5.293403 5.292725 4.760517 7.579922 2.739551 2.383896 3.807234 2.437935 1.397323 5.787591 1.397507 0.000000 2.745297 3.956309 5.826639 1.728991 2.351483 6.544759 6.584145 4.182518 2.509678 5.902160 4.716925 3.592510 7.140693 5.041778 1.489880 7.343712 6.432252 0.000000 1.733816 2.787156 6.967031 2.519829 3.683485 7.609458 7.648549 5.279400 2.331536 7.205659 6.062285 4.867171 8.473157 6.404976 2.563590 8.708641 7.792897 1.366511 0.000000 2.809703 1.737153 8.124895 2.436703 4.584882 8.793924 8.852877 6.472424 1.301948 8.135623 6.880655 5.867139 9.317532 6.962674 3.750227 9.364517 8.298815 2.299443 1.428339 0.000000 10.050648 11.991860 3.147406 8.237433 5.709469 3.517427 3.516268 4.542258 9.906975 2.159116 3.421904 4.506097 1.082263 3.929555 6.874712 2.172027 3.424149 8.057477 9.364553 10.276090 0.000000 7.138754 7.883929 4.710841 3.780721 2.751342 5.610030 5.610738 4.156557 5.413884 3.396221 2.153783 2.888617 3.929690 1.082407 4.135982 3.421547 2.169251 4.460532 5.788713 6.172112 5.011937 0.000000 3.229621 5.633101 4.386682 3.562545 2.083379 5.265857 4.824416 2.746427 4.549056 4.919980 4.071918 2.693246 6.258747 4.879251 1.092434 6.797813 6.217748 2.141438 2.913464 4.182148 7.015686 4.706985 0.000000 3.256235 5.638003 4.315466 3.544145 2.085028 4.745041 5.193629 2.677785 4.538482 4.874126 4.046627 2.657532 6.216405 4.877037 1.092421 6.772496 6.210261 2.139287 2.922818 4.182113 6.964183 4.724863 1.782907 0.000000 10.808829 12.103707 5.019641 8.047707 6.154271 5.561218 5.560013 5.900671 9.706027 3.350390 3.849475 5.304549 2.147656 3.409452 7.552670 1.083178 2.150087 8.393017 9.759333 10.370457 2.494107 4.309695 7.872785 7.847657 0.000000 9.603887 10.313325 5.590068 6.199696 5.057399 6.350948 6.349950 5.760184 7.769607 3.822507 3.368713 4.718697 3.410986 2.147418 6.498196 2.147613 1.083066 6.950779 8.283312 8.623528 4.310194 2.495007 6.977322 6.980698 2.464679 0.000000 C11H6Cl2N2O3S2 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.756,-2.169,-.0675;6.0417,.3111,.0374;-3.5139,-1.5539,.0367;2.1841,1.7432,.0413;-.245,.2286,-.0591;-3.9337,-2.1522,1.3103;-3.9894,-2.2034,-1.1914;-1.8196,-1.4509,-.002;3.8639,1.7976,.0615;-3.802,.2198,.0069;-2.5505,.8259,-.0318;-1.4894,-.1977,-.0308;-4.9854,.9302,.0179;-2.4432,2.2099,-.0635;.8206,-.7509,-.0515;-4.8748,2.3259,-.0138;-3.6265,2.953,-.0543;2.0966,.0174,-.0168;3.3696,-.4795,-.019;4.3256,.5807,.0268;-5.9495,.4395,.0485;-1.4736,2.6902,-.0938;.7557,-1.3655,-.9523;.7248,-1.3888,.8302;-5.7759,2.9269,-.0072;-3.5754,4.0346,-.0786; 0.5498558 0.1069701 0.0912423 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= 508 RedAO= T EigKep= 2.69D-06 NBF= 508 NBsUse= 504 1.00D-06 EigRej= 9.96D-07 NBFU= 504 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= 514 514 514 514 514 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -2474.98774270853 -2474.98774271 1 2.468813478642e+03 -9.878727798452e+03 2.919227375770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324053590 LenY= 11323774278 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 4.4558 278.26 0.0180 0.000 88 89 0.70548 -2474.82399652 2 Singlet-A 4.5810 270.65 0.0300 0.000 85 89 0.17315 86 89 0.26206 87 89 0.61469 3 Singlet-A 4.6560 266.29 0.0995 0.000 85 89 0.43367 86 89 0.36916 87 89 -0.30186 87 91 0.27052 4 Singlet-A 4.8986 253.10 0.0031 0.000 85 89 -0.46969 86 89 0.51530 5 Singlet-A 5.1043 242.90 0.2167 0.000 88 90 0.68689 6 Singlet-A 5.3233 232.91 0.0007 0.000 82 89 0.54133 83 89 -0.44340 7 Singlet-A 5.4557 227.25 0.0008 0.000 88 92 0.68869 8 Singlet-A 5.5032 225.29 0.0239 0.000 84 89 0.12523 87 90 0.68863 9 Singlet-A 5.5221 224.52 0.1522 0.000 84 89 0.65187 86 90 -0.14337 87 90 -0.13105 10 Singlet-A 5.5692 222.63 0.0003 0.000 88 91 0.70251 PT8017.300S 2023-02-16T13:06:49.000 -101.58284 -101.58047 -89.09066 -88.93008 -19.21563 -19.14775 -19.14771 -14.36284 -14.35194 -10.33000 -10.29663 -10.26901 -10.26645 -10.25260 -10.23499 -10.22603 -10.21192 -10.20852 -10.20358 -10.20090 -9.49703 -9.49499 -8.15304 -8.01374 -7.26201 -7.25979 -7.25163 -7.25139 -7.24980 -7.24925 -6.11551 -6.11533 -6.11419 -5.97779 -5.97289 -5.96869 -1.15111 -1.13900 -1.03467 -1.01368 -0.97824 -0.90388 -0.89555 -0.88861 -0.83481 -0.79843 -0.79403 -0.76011 -0.75363 -0.70983 -0.66435 -0.63877 -0.63162 -0.59343 -0.58808 -0.55977 -0.55154 -0.52778 -0.52152 -0.51489 -0.49774 -0.49279 -0.48558 -0.46744 -0.46552 -0.46043 -0.45605 -0.43686 -0.42710 -0.40268 -0.40117 -0.39141 -0.38526 -0.37759 -0.37532 -0.36706 -0.36207 -0.35652 -0.35149 -0.35138 -0.34416 -0.32920 -0.32470 -0.31534 -0.28924 -0.28769 -0.28265 -0.27102 -0.08951 -0.06354 -0.05133 -0.02853 -0.02084 -0.00464 0.00728 0.00776 0.01598 0.01755 0.02065 0.02544 0.03046 0.03338 0.03374 0.03660 0.04135 0.04683 0.04895 0.05389 0.05511 0.06214 0.06853 0.06959 0.07044 0.07461 0.07879 0.08289 0.08928 0.09041 0.09581 0.09828 0.09880 0.10442 0.10794 0.11107 0.11726 0.11830 0.12963 0.13033 0.13151 0.13226 0.13551 0.14450 0.14812 0.15288 0.15331 0.15885 0.15976 0.16556 0.16879 0.16996 0.17836 0.17981 0.18201 0.18579 0.18654 0.18998 0.20050 0.20898 0.21022 0.21309 0.21419 0.21594 0.22111 0.22497 0.22619 0.22713 0.22886 0.23560 0.23655 0.23798 0.24352 0.24647 0.25075 0.25342 0.25478 0.26031 0.26139 0.26388 0.27256 0.27299 0.28166 0.28321 0.28660 0.28962 0.29283 0.29716 0.30521 0.30772 0.30919 0.31580 0.32460 0.33276 0.34181 0.34404 0.34438 0.35030 0.35829 0.36177 0.37769 0.38023 0.38289 0.38793 0.39493 0.40131 0.40716 0.41991 0.42367 0.42721 0.43367 0.44342 0.44793 0.45558 0.46503 0.46703 0.48052 0.48317 0.49228 0.49748 0.51115 0.51738 0.52899 0.53084 0.53278 0.53591 0.54306 0.55362 0.56223 0.56793 0.57352 0.58288 0.58905 0.59858 0.60123 0.60328 0.61595 0.62524 0.63428 0.64616 0.66082 0.66253 0.67140 0.67936 0.68385 0.68930 0.70569 0.70816 0.72405 0.73009 0.74050 0.74507 0.76041 0.76446 0.76890 0.77536 0.79730 0.80808 0.81204 0.81717 0.83039 0.83272 0.83445 0.83948 0.84799 0.84987 0.85632 0.86344 0.86725 0.87126 0.88650 0.88686 0.89240 0.89982 0.90632 0.92332 0.92759 0.93494 0.94139 0.95673 0.96138 0.96705 0.97164 0.98207 0.98599 0.99180 0.99340 1.00567 1.01107 1.01200 1.02463 1.03195 1.03531 1.03792 1.04721 1.05231 1.06607 1.06840 1.08706 1.09521 1.10194 1.11422 1.12376 1.12634 1.15338 1.15858 1.16123 1.16504 1.18114 1.18464 1.20527 1.22343 1.23485 1.24860 1.25434 1.26895 1.27046 1.31554 1.33441 1.33528 1.34712 1.37452 1.38812 1.42058 1.45378 1.47079 1.48619 1.48836 1.49850 1.50227 1.52098 1.53656 1.54152 1.55451 1.55687 1.56178 1.59913 1.61461 1.62680 1.64268 1.64675 1.65141 1.66074 1.66877 1.69667 1.70028 1.70635 1.73621 1.74155 1.76598 1.77620 1.80121 1.80918 1.81912 1.85917 1.87062 1.88667 1.90537 1.90770 1.91265 1.91646 1.92396 1.94174 1.95560 1.96407 1.97306 1.98525 1.99842 2.01095 2.03394 2.03986 2.04882 2.06873 2.07512 2.08610 2.11353 2.11639 2.17341 2.18550 2.22017 2.22350 2.23499 2.24949 2.28508 2.30841 2.31313 2.34610 2.36442 2.37644 2.38483 2.40046 2.40231 2.44384 2.45681 2.46549 2.48369 2.50306 2.51882 2.51990 2.54719 2.55270 2.58538 2.61158 2.61576 2.64477 2.69822 2.70338 2.71831 2.72149 2.74013 2.75245 2.76062 2.77133 2.77600 2.78773 2.79088 2.80554 2.80696 2.81117 2.81802 2.82457 2.82853 2.84381 2.86562 2.87366 2.88494 2.88657 2.91081 2.91454 2.92150 2.97146 3.01179 3.01485 3.04457 3.07961 3.09849 3.12118 3.17305 3.19095 3.20694 3.21641 3.22760 3.24770 3.30581 3.34766 3.36725 3.38259 3.39590 3.45928 3.51039 3.51701 3.56135 3.57375 3.62846 3.77639 3.80682 3.85627 3.86467 3.89946 3.92810 4.01148 4.04293 4.06541 4.07682 4.13395 4.18052 4.22624 4.34084 4.63443 4.71587 4.81652 4.96721 4.98594 5.01346 5.01532 5.07960 5.15073 5.24382 5.37172 5.80115 7.98611 8.15489 9.76840 9.79029 17.24899 17.35868 17.39447 17.45380 17.45512 17.49250 23.49360 23.55547 23.81241 23.85003 23.86449 23.91874 23.94459 24.03922 24.05850 24.07418 24.16520 25.76844 25.84658 26.01085 26.10930 26.52252 26.68647 35.52573 35.59129 49.82916 49.91756 49.93274 189.15341 189.26539 215.76028 215.78630 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 Cl Cl S S O O O N N C C C C C C C C C C C H H H H H H 0.565826 0.469306 0.928033 0.557324 -0.043570 -0.232250 -0.230755 -0.332765 -0.002864 -0.783609 0.569070 0.005710 -0.084461 -0.266138 -0.840430 -0.037022 -0.503267 -0.345893 0.934125 -1.620765 0.198624 0.200727 0.257942 0.258638 0.190189 0.188274 0.00000 -0.8257 8.2336 -0.3356 8.2817 -159.8516 -148.1611 -150.0911 -48.8453 0.1355 -0.0503 -7.1503 4.5402 2.6102 -48.8453 0.1355 -0.0503 -138.4773 59.4918 -1.4556 2.4770 128.9569 -1.8952 42.6731 3.5391 -1.9652 -0.7139 -11078.4604 -2169.7680 -291.9887 -922.3529 -11.2369 -378.8527 -3.8714 3.1071 3.6138 -2421.3467 -2117.7108 -480.3609 -3.3684 0.8094 -38.8938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-16T00:00:00.000 0 Electronic spectrum dichlobentiazox CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2474.9877427 RMSD=7.202e-09 PG=C01 [X(C11H6Cl2N2O3S2)] 0 4.0542864816 1.1171244208 -0.557947513 0 5.7168648 -1.4869558969 0.7988202234 0 -3.1651123774 1.9762998538 -1.1767451236 0 1.6348441602 -1.942961015 1.0453443514 0 -0.3867750516 -0.13127492 0.1315227565 0 -3.4361452902 1.9386389226 -2.6194646875 0 -3.4825186244 3.225485611 -0.4733054021 0 -1.5386345699 1.5743649604 -0.9018934036 0 3.2584260225 -2.3298295569 1.244104833 0 -3.8487040427 0.5442675447 -0.3329642228 0 -2.7676360977 -0.1969144693 0.1331296757 0 -1.5017779304 0.4612403364 -0.2385259933 0 -5.1625178545 0.1697973326 -0.1357996893 0 -2.9776462895 -1.3755724071 0.8364586453 0 0.8734772411 0.4853812489 -0.224207619 0 -5.3719327412 -1.0194316414 0.5735735307 0 -4.2988283756 -1.7768840911 1.0507923929 0 1.9416450935 -0.4342859008 0.2584639434 0 3.2942011126 -0.2626766702 0.1663020318 0 3.9844013101 -1.3722212228 0.743091837 0 -5.989904547 0.760526843 -0.5069640138 0 -2.1425619271 -1.958661488 1.2028547886 0 0.9485301417 1.4629431187 0.2576137503 0 0.9264121513 0.6105002911 -1.3081476269 0 -6.3860348974 -1.3546023573 0.7539394959 0 -4.49474791 -2.6917438779 1.5963925039 Gaussian 16 16-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C11H6Cl2N2O3S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0543,1.1171,-.5579;5.7169,-1.487,.7988;-3.1651,1.9763,-1.1767;1.6348,-1.943,1.0453;-.3868,-.1313,.1315;-3.4361,1.9386,-2.6195;-3.4825,3.2255,-.4733;-1.5386,1.5744,-.9019;3.2584,-2.3298,1.2441;-3.8487,.5443,-.333;-2.7676,-.1969,.1331;-1.5018,.4612,-.2385;-5.1625,.1698,-.1358;-2.9776,-1.3756,.8365;.8735,.4854,-.2242;-5.3719,-1.0194,.5736;-4.2988,-1.7769,1.0508;1.9416,-.4343,.2585;3.2942,-.2627,.1663;3.9844,-1.3722,.7431;-5.9899,.7605,-.507;-2.1426,-1.9587,1.2029;.9485,1.4629,.2576;.9264,.6105,-1.3081;-6.386,-1.3546,.7539;-4.4947,-2.6917,1.5964; oldchk=/home/apulgar/almacen/pesticidas/P8/dichlobentiazox/gaussian/water/CONF7 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dichlobentiazox CONF7 water 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 35 35 32 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 13.6000000 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 3.6000000 3.6000000 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 986 A 866 A 866 1288 986 88 88 2015.7225668771 26 26 26 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 -0.0279806176 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.374347 0.000000 7.296630 9.735837 0.000000 4.217626 4.114803 6.583150 0.000000 4.664429 6.287891 3.724593 2.864301 0.000000 7.812254 10.353597 1.468440 7.362919 4.599036 0.000000 7.826607 10.414128 1.468346 7.430110 4.606223 2.502823 0.000000 5.622111 8.056450 1.697800 5.121941 2.303028 2.585207 2.586227 0.000000 3.970174 2.636785 8.103401 1.680830 4.399883 8.829738 8.902323 6.546742 0.000000 7.926919 9.844131 1.797215 6.177001 3.557676 2.709716 2.709745 2.592528 7.826805 0.000000 6.981613 8.607793 2.568389 4.823137 2.381766 3.547431 3.548470 2.391474 6.488221 1.391151 0.000000 5.603755 7.548534 2.437692 4.155347 1.315767 3.404901 3.408740 1.296326 5.713826 2.350292 1.474345 0.000000 9.274973 11.044425 2.887325 7.215468 4.792685 3.503963 3.503361 3.961343 8.891826 1.380293 2.437675 3.673759 0.000000 7.589861 8.695306 3.914483 4.651949 2.959362 4.810158 4.810417 3.714129 6.321818 2.410825 1.388528 2.589915 2.847300 0.000000 3.260066 5.328706 4.409124 2.843992 1.447427 5.140239 5.152176 2.731927 3.971062 4.723801 3.721683 2.375421 6.044886 4.406735 0.000000 9.731332 11.100934 4.111943 7.083106 5.082915 4.763712 4.762894 4.857876 8.754990 2.363724 2.766385 4.222558 1.400475 2.434862 6.473489 0.000000 8.985425 10.023056 4.509282 5.935999 4.342493 5.293403 5.292725 4.760517 7.579922 2.739551 2.383896 3.807234 2.437935 1.397323 5.787591 1.397507 0.000000 2.745297 3.956309 5.826639 1.728991 2.351483 6.544759 6.584145 4.182518 2.509678 5.902160 4.716925 3.592510 7.140693 5.041778 1.489880 7.343712 6.432252 0.000000 1.733816 2.787156 6.967031 2.519829 3.683485 7.609458 7.648549 5.279400 2.331536 7.205659 6.062285 4.867171 8.473157 6.404976 2.563590 8.708641 7.792897 1.366511 0.000000 2.809703 1.737153 8.124895 2.436703 4.584882 8.793924 8.852877 6.472424 1.301948 8.135623 6.880655 5.867139 9.317532 6.962674 3.750227 9.364517 8.298815 2.299443 1.428339 0.000000 10.050648 11.991860 3.147406 8.237433 5.709469 3.517427 3.516268 4.542258 9.906975 2.159116 3.421904 4.506097 1.082263 3.929555 6.874712 2.172027 3.424149 8.057477 9.364553 10.276090 0.000000 7.138754 7.883929 4.710841 3.780721 2.751342 5.610030 5.610738 4.156557 5.413884 3.396221 2.153783 2.888617 3.929690 1.082407 4.135982 3.421547 2.169251 4.460532 5.788713 6.172112 5.011937 0.000000 3.229621 5.633101 4.386682 3.562545 2.083379 5.265857 4.824416 2.746427 4.549056 4.919980 4.071918 2.693246 6.258747 4.879251 1.092434 6.797813 6.217748 2.141438 2.913464 4.182148 7.015686 4.706985 0.000000 3.256235 5.638003 4.315466 3.544145 2.085028 4.745041 5.193629 2.677785 4.538482 4.874126 4.046627 2.657532 6.216405 4.877037 1.092421 6.772496 6.210261 2.139287 2.922818 4.182113 6.964183 4.724863 1.782907 0.000000 10.808829 12.103707 5.019641 8.047707 6.154271 5.561218 5.560013 5.900671 9.706027 3.350390 3.849475 5.304549 2.147656 3.409452 7.552670 1.083178 2.150087 8.393017 9.759333 10.370457 2.494107 4.309695 7.872785 7.847657 0.000000 9.603887 10.313325 5.590068 6.199696 5.057399 6.350948 6.349950 5.760184 7.769607 3.822507 3.368713 4.718697 3.410986 2.147418 6.498196 2.147613 1.083066 6.950779 8.283312 8.623528 4.310194 2.495007 6.977322 6.980698 2.464679 0.000000 C11H6Cl2N2O3S2 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 0 343.1652999999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;1;2;8;9;5;6;7;3;4;21;22;23;24;25;26/rA:26nCl0Cl0S0S0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.756,-2.169,-.0675;6.0417,.3111,.0374;-3.5139,-1.5539,.0367;2.1841,1.7432,.0413;-.245,.2286,-.0591;-3.9337,-2.1522,1.3103;-3.9894,-2.2034,-1.1914;-1.8196,-1.4509,-.002;3.8639,1.7976,.0615;-3.802,.2198,.0069;-2.5505,.8259,-.0318;-1.4894,-.1977,-.0308;-4.9854,.9302,.0179;-2.4432,2.2099,-.0635;.8206,-.7509,-.0515;-4.8748,2.3259,-.0138;-3.6265,2.953,-.0543;2.0966,.0174,-.0168;3.3696,-.4795,-.019;4.3256,.5807,.0268;-5.9495,.4395,.0485;-1.4736,2.6902,-.0938;.7557,-1.3655,-.9523;.7248,-1.3888,.8302;-5.7759,2.9269,-.0072;-3.5754,4.0346,-.0786; 0.5498558 0.1069701 0.0912423 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= 866 RedAO= T EigKep= 1.20D-06 NBF= 866 NBsUse= 862 1.00D-06 EigRej= 7.18D-07 NBFU= 862 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= 952 952 952 952 952 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -2474.98958789450 -2475.05213933306 -0.062551438565 -2475.11038312827 -0.058243795207 -2475.11623738729 -0.005854259026 -2475.11656659070 -0.000329203403 -2475.11658579257 -0.000019201875 -2475.11658821347 -0.000002420898 -2475.11658849344 -0.000000279969 -2475.11658852280 -0.000000029360 -2475.11658852524 -0.000000002441 -2475.11658852547 -0.000000000230 -2475.11658852537 0.000000000099 -2475.11658852543 -0.000000000055 -2475.11658853 13 2.468279313695e+03 -9.879347193880e+03 2.920252090327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322659930 LenY= 11321686748 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. PT8859.600S 2023-02-16T13:25:19.000 -101.57990 -101.57814 -89.07013 -88.92686 -19.21355 -19.14497 -19.14491 -14.36055 -14.34784 -10.32553 -10.29368 -10.26577 -10.26329 -10.24934 -10.23058 -10.22271 -10.20884 -10.20588 -10.20115 -10.19868 -9.49419 -9.49277 -8.12634 -8.00852 -7.25840 -7.25678 -7.24924 -7.24894 -7.24802 -7.24746 -6.08994 -6.08838 -6.08829 -5.97231 -5.96772 -5.96443 -1.14091 -1.12872 -1.02329 -1.00689 -0.96988 -0.89930 -0.89132 -0.88422 -0.83052 -0.79415 -0.78970 -0.75571 -0.74867 -0.70254 -0.66076 -0.63281 -0.62727 -0.58950 -0.58355 -0.55567 -0.54623 -0.52549 -0.51772 -0.50848 -0.49170 -0.48961 -0.48191 -0.46461 -0.46355 -0.45697 -0.45257 -0.43480 -0.42444 -0.40015 -0.39941 -0.38818 -0.38267 -0.37639 -0.37284 -0.36582 -0.36096 -0.35458 -0.35039 -0.34905 -0.34294 -0.32732 -0.32293 -0.31394 -0.28778 -0.28620 -0.28078 -0.26885 -0.08770 -0.06397 -0.05088 -0.03034 -0.02099 -0.00504 0.00372 0.00586 0.01562 0.01637 0.01940 0.02466 0.02977 0.03270 0.03348 0.03495 0.04094 0.04638 0.04823 0.05395 0.05452 0.05975 0.06770 0.06903 0.07052 0.07590 0.07748 0.08106 0.08667 0.08782 0.09370 0.09599 0.09712 0.10069 0.10566 0.10861 0.11444 0.11527 0.12666 0.12824 0.12837 0.12980 0.13127 0.14132 0.14308 0.14643 0.14991 0.15480 0.15651 0.16195 0.16417 0.16592 0.16882 0.17484 0.17656 0.18142 0.18197 0.18378 0.19522 0.20113 0.20324 0.20431 0.20743 0.20850 0.21216 0.21368 0.21731 0.21782 0.22282 0.22734 0.22878 0.22948 0.23170 0.23262 0.23794 0.24233 0.24602 0.24860 0.24917 0.25059 0.25300 0.26145 0.26415 0.26820 0.26934 0.27325 0.27750 0.27847 0.28565 0.29402 0.29506 0.29576 0.30066 0.30101 0.30365 0.30585 0.30893 0.31147 0.32039 0.32370 0.32530 0.32703 0.33094 0.33571 0.34137 0.34322 0.35155 0.35528 0.35695 0.36129 0.36604 0.37350 0.37602 0.38009 0.38285 0.38506 0.38883 0.39575 0.39963 0.40202 0.40828 0.41301 0.41629 0.42044 0.42393 0.42669 0.43282 0.43453 0.44636 0.44739 0.45224 0.45853 0.46135 0.46216 0.47406 0.47498 0.48101 0.48256 0.48341 0.49159 0.49938 0.50129 0.50543 0.52197 0.52820 0.53471 0.53612 0.53892 0.54064 0.54521 0.55142 0.55323 0.56582 0.56946 0.57485 0.57692 0.58663 0.59134 0.59268 0.59515 0.59880 0.60205 0.60376 0.61096 0.61835 0.62190 0.62302 0.62955 0.63219 0.63951 0.64122 0.64683 0.65029 0.66034 0.67272 0.67336 0.67639 0.68205 0.68458 0.69091 0.69516 0.70703 0.70892 0.71750 0.72023 0.72666 0.73019 0.73238 0.73710 0.74508 0.76116 0.76374 0.76984 0.77371 0.78529 0.78982 0.79266 0.80254 0.80328 0.80930 0.82818 0.83133 0.84123 0.84455 0.84624 0.84823 0.86438 0.87145 0.87391 0.87990 0.88036 0.88424 0.88857 0.89871 0.90343 0.90926 0.91900 0.92258 0.92665 0.93841 0.95110 0.95695 0.96179 0.97005 0.98203 0.98683 0.99443 0.99674 0.99936 1.00944 1.01081 1.01871 1.02126 1.03106 1.04835 1.06041 1.06064 1.07208 1.07320 1.07811 1.08101 1.08810 1.09074 1.09497 1.10034 1.10177 1.10604 1.11947 1.12053 1.12939 1.13059 1.13686 1.13849 1.14113 1.14477 1.14505 1.14818 1.15071 1.15879 1.16108 1.16589 1.16830 1.17187 1.17677 1.18721 1.19200 1.19677 1.20018 1.20827 1.21211 1.21669 1.21999 1.22121 1.22757 1.23441 1.24015 1.24377 1.25048 1.25500 1.26136 1.26418 1.26956 1.27755 1.28607 1.29758 1.30401 1.32097 1.32395 1.33056 1.33266 1.33472 1.33532 1.35653 1.36113 1.36429 1.37310 1.37937 1.38667 1.39304 1.40602 1.40921 1.41296 1.42123 1.42858 1.43456 1.43758 1.44102 1.44450 1.45498 1.46677 1.48089 1.48843 1.49777 1.50278 1.51050 1.51920 1.52874 1.53104 1.53250 1.54019 1.54470 1.55234 1.57838 1.58844 1.60879 1.61089 1.62738 1.63197 1.64920 1.64969 1.66584 1.67158 1.67999 1.71679 1.73093 1.73529 1.74244 1.75288 1.76444 1.77735 1.78969 1.79081 1.80071 1.80478 1.81390 1.82690 1.83645 1.85210 1.85729 1.86289 1.89737 1.89879 1.90667 1.91882 1.92665 1.92888 1.94300 1.95384 1.95926 1.96222 1.97177 1.98042 1.98943 2.01093 2.01519 2.02543 2.02612 2.03686 2.04309 2.05555 2.05649 2.06378 2.06831 2.07401 2.07969 2.10122 2.10632 2.10814 2.11220 2.12073 2.12878 2.13894 2.15251 2.15771 2.16062 2.16814 2.18684 2.18835 2.20457 2.21115 2.22972 2.23243 2.26128 2.26336 2.26522 2.27188 2.27542 2.28430 2.31390 2.31710 2.32031 2.33102 2.33903 2.34053 2.39171 2.40312 2.40494 2.41378 2.41789 2.42703 2.46141 2.46732 2.49313 2.50480 2.50867 2.53197 2.53657 2.54268 2.54669 2.57518 2.58123 2.58541 2.59504 2.61516 2.62007 2.63099 2.68176 2.68650 2.70671 2.70957 2.71233 2.74114 2.75110 2.75549 2.76969 2.77244 2.79299 2.79890 2.80864 2.81054 2.82398 2.83276 2.83669 2.83965 2.85479 2.87097 2.87621 2.88219 2.89101 2.89508 2.89749 2.91631 2.92317 2.92823 2.94949 2.95359 2.96305 2.97860 2.98581 3.02549 3.02866 3.03579 3.05046 3.05430 3.06328 3.07868 3.09860 3.10553 3.11353 3.13078 3.14407 3.17787 3.18615 3.19798 3.20152 3.21712 3.22349 3.23297 3.23732 3.24863 3.25685 3.26529 3.29232 3.31535 3.32803 3.34965 3.36113 3.36376 3.36447 3.37341 3.39926 3.40445 3.41330 3.42050 3.43871 3.43922 3.44194 3.46154 3.46791 3.46948 3.47805 3.48166 3.49514 3.50416 3.51886 3.53881 3.54965 3.55845 3.57764 3.59180 3.59419 3.60633 3.60935 3.62522 3.62769 3.64201 3.65467 3.66822 3.68675 3.69119 3.69552 3.71538 3.72769 3.75668 3.77423 3.77868 3.78132 3.79934 3.80540 3.83146 3.84218 3.85600 3.85927 3.89196 3.89489 3.93927 3.97254 3.97586 3.99586 4.00409 4.02157 4.04304 4.04952 4.05782 4.07912 4.09859 4.10640 4.11556 4.15855 4.16420 4.19160 4.21701 4.23731 4.26826 4.27189 4.28058 4.28222 4.30668 4.32062 4.32614 4.33506 4.33690 4.34847 4.35410 4.36209 4.36663 4.36895 4.39403 4.40786 4.42301 4.45752 4.48843 4.50007 4.51738 4.53373 4.55324 4.57329 4.59505 4.61860 4.64114 4.67514 4.69139 4.69243 4.70708 4.71866 4.74956 4.77349 4.80288 4.81210 4.84145 4.87459 4.88653 4.93437 4.95404 4.98248 4.98698 4.99928 5.01802 5.02719 5.03161 5.03519 5.06076 5.11079 5.11948 5.12229 5.13391 5.13946 5.14792 5.15115 5.15169 5.16036 5.20019 5.20728 5.21800 5.23523 5.24076 5.26371 5.27728 5.29134 5.29548 5.31139 5.33248 5.34496 5.37612 5.38107 5.38742 5.40400 5.40916 5.48103 5.52598 5.53471 5.63262 5.64578 5.65543 5.66222 5.70201 5.76906 5.78761 5.79253 5.86272 5.86471 5.87789 5.89352 5.89875 5.93856 6.00226 6.00495 6.03285 6.03890 6.06596 6.10988 6.28028 6.39627 6.42969 6.59389 6.61399 6.69002 6.95422 7.06137 7.06782 7.09390 7.10301 7.12883 7.13979 7.16192 7.16492 7.22170 7.24762 7.24909 7.28340 7.29517 7.30982 7.35121 7.39023 7.40587 7.40859 7.41721 7.43592 7.43890 7.45316 7.47702 7.53719 7.54507 7.56877 7.57292 7.60767 7.62968 7.66667 7.67098 7.68602 7.79439 7.82442 7.83991 7.90102 7.91658 7.93649 7.95529 7.96508 7.97154 7.99043 8.06159 8.08444 8.15118 8.24521 8.24837 8.28212 8.33551 8.38514 8.46504 8.49473 8.55759 8.65238 8.71680 9.11880 9.36583 9.99781 10.10185 10.21344 10.28055 10.38766 10.44886 10.53214 10.58073 10.79299 10.88013 11.01992 11.08331 14.30070 14.31798 14.34790 14.35883 14.37686 14.43811 14.46216 14.46367 14.48457 14.49929 14.53146 14.62091 14.74003 15.01604 15.11516 17.40549 17.88032 17.91939 17.94395 17.99912 18.02733 24.04970 24.15720 24.47631 24.92407 24.98308 25.03931 25.12418 25.39006 25.41187 25.45656 25.80202 25.89113 26.15632 26.73337 27.05034 28.07870 28.52127 36.14986 36.22796 50.01602 50.18673 50.26890 189.66022 190.15968 216.01482 216.11457 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 Cl Cl S S O O O N N C C C C C C C C C C C H H H H H H -0.184393 -0.334798 0.883201 0.151300 -0.602081 -0.612943 -0.614169 -0.918837 -0.759363 0.263055 0.445000 0.975258 -0.233630 0.077808 -0.444381 -0.193568 -0.647985 0.310858 1.381406 -0.125007 0.176056 0.201518 0.234212 0.239417 0.165567 0.166498 -0.00000 -0.6725 8.0554 -0.3248 8.0900 -158.2831 -146.8433 -148.7232 -46.7468 0.1491 -0.0547 -6.9999 4.4399 2.5600 -46.7468 0.1491 -0.0547 -131.1308 55.8240 -1.3173 0.9050 125.3333 -1.7439 40.2586 1.8736 -1.8593 -0.6924 -11010.6333 -2158.4688 -288.1878 -867.9237 -10.2799 -351.4304 -3.7694 2.6201 3.3114 -2396.7144 -2095.6143 -474.4413 -3.1601 0.9617 -31.8313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-16T00:00:00.000 0 Single Point dichlobentiazox CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2475.1165885 RMSD=2.777e-09 Dipole=-0.9778461,-2.5712494,1.6009142 Quadrupole=10.6132825,-8.985063,-1.6282196,28.7084706,-16.3736924,6.2006943 PG=C01 [X(C11H6Cl2N2O3S2)] 0 4.0542864816 1.1171244208 -0.557947513 0 5.7168648 -1.4869558969 0.7988202234 0 -3.1651123774 1.9762998538 -1.1767451236 0 1.6348441602 -1.942961015 1.0453443514 0 -0.3867750516 -0.13127492 0.1315227565 0 -3.4361452902 1.9386389226 -2.6194646875 0 -3.4825186244 3.225485611 -0.4733054021 0 -1.5386345699 1.5743649604 -0.9018934036 0 3.2584260225 -2.3298295569 1.244104833 0 -3.8487040427 0.5442675447 -0.3329642228 0 -2.7676360977 -0.1969144693 0.1331296757 0 -1.5017779304 0.4612403364 -0.2385259933 0 -5.1625178545 0.1697973326 -0.1357996893 0 -2.9776462895 -1.3755724071 0.8364586453 0 0.8734772411 0.4853812489 -0.224207619 0 -5.3719327412 -1.0194316414 0.5735735307 0 -4.2988283756 -1.7768840911 1.0507923929 0 1.9416450935 -0.4342859008 0.2584639434 0 3.2942011126 -0.2626766702 0.1663020318 0 3.9844013101 -1.3722212228 0.743091837 0 -5.989904547 0.760526843 -0.5069640138 0 -2.1425619271 -1.958661488 1.2028547886 0 0.9485301417 1.4629431187 0.2576137503 0 0.9264121513 0.6105002911 -1.3081476269 0 -6.3860348974 -1.3546023573 0.7539394959 0 -4.49474791 -2.6917438779 1.5963925039