Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization pyrifenox_Z CONF15 water EM64L-G16RevC.01 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5709,-1.0704,-2.7293;-4.2103,1.1968,.4873;.5225,-3.1575,.5937;1.5521,-2.4219,.0858;1.6498,3.2036,.3034;2.2455,-.3336,-.8306;1.1996,-1.2507,-.2648;-.1662,-.7043,-.0852;2.3388,.9253,-.0138;-1.0382,-.5356,-1.1521;-.5839,-.2827,1.1735;3.0587,.9723,1.1729;1.652,2.0726,-.3911;-2.2859,.047,-.994;-1.8235,.3009,1.3638;-2.6615,.4622,.2718;3.0689,2.1465,1.9078;2.3497,3.2313,1.4322;.9931,-4.4191,1.0337;3.2033,-.8542,-.8542;1.9903,-.0823,-1.8632;.0789,-.3986,2.0204;3.6058,.103,1.5173;1.0783,2.0758,-1.3127;-2.9478,.1692,-1.8394;-2.126,.6275,2.3484;3.6221,2.2235,2.8333;2.337,4.1616,1.9874;1.4058,-5.009,.2123;.1272,-4.9384,1.4393;1.7452,-4.3217,1.8192; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2894717/Gau-6287.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894717/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF15/opt-b3l #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 pyrifenox_Z CONF15 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 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7297 1.7276 1.3635 1.4165 1.2724 1.3272 1.3285 1.5017 1.5035 1.0904 1.0929 1.482 1.3882 1.3916 1.3888 1.3894 1.3861 1.3833 1.0817 1.3852 1.0833 1.0855 1.3841 1.0807 1.3859 1.0806 1.3857 1.081 1.0835 1.0922 1.0881 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.2036 112.9597 117.4858 110.479 109.1676 109.4972 110.9163 109.5879 107.1237 118.2315 124.1468 117.5401 122.0455 119.8628 118.021 121.6483 120.8758 117.4101 119.5718 118.4979 121.9296 121.4132 119.4626 119.1174 119.0659 120.415 120.519 124.2203 116.1621 119.6157 118.3386 120.6406 121.0205 118.8563 120.2442 120.8989 119.0062 119.5569 121.4369 118.5321 121.2227 120.2452 123.2834 116.5625 120.154 111.8977 106.0518 111.8963 108.8583 109.1983 108.8158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 -176.7067 -62.4482 178.9874 60.4751 179.4992 2.8719 -0.1425 -179.6363 -0.0623 -179.9655 -122.0762 54.7761 0.1507 177.0029 117.1353 -66.0124 81.0607 -95.9105 -40.1337 142.8951 -158.205 24.8238 -106.552 76.5678 76.7992 -100.081 4.1189 -176.1973 -178.9458 0.738 176.3466 -2.6985 -0.658 -179.7031 -177.6731 2.452 -0.6013 179.5238 177.5734 -2.9493 0.4777 179.955 179.3983 -0.3924 -0.2887 179.9205 0.1362 -179.5812 179.1845 -0.5328 0.4243 -179.6385 -179.7009 0.2363 179.7378 -0.2633 -0.4723 179.5266 -179.6635 0.3376 0.052 -179.947 -0.0844 179.8154 179.9778 -0.1224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 506 A 814 525 1631.9951749620 31 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= 506 RedAO= T EigKep= 1.23D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.21D-07 NBFU= 504 Berny optimization. local minimum Step number 144 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00006 0.00024 0.00145 0.00382 0.00495 0.00522 0.00674 0.00714 0.01077 0.01780 0.01909 0.02007 0.02102 0.02215 0.02271 0.02279 0.02306 0.02325 0.02366 0.02452 0.02589 0.02739 0.03686 0.04521 0.05363 0.06259 0.08202 0.08782 0.09831 0.09839 0.10910 0.11394 0.13176 0.13952 0.14874 0.15199 0.15426 0.15684 0.16031 0.16074 0.16574 0.16862 0.17568 0.18665 0.19754 0.21143 0.21796 0.22086 0.22577 0.23125 0.23730 0.24569 0.24988 0.25336 0.26608 0.28689 0.30484 0.31606 0.32090 0.33590 0.34097 0.34483 0.34516 0.34791 0.35155 0.35384 0.35531 0.35620 0.35758 0.35851 0.36016 0.36585 0.38157 0.39067 0.40676 0.41756 0.42342 0.43063 0.44347 0.46550 0.47409 0.48975 0.50964 0.56023 0.57791 0.91723 -6.88693729e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33082 3.32990 2.65678 2.71279 2.41682 2.53260 2.53458 2.85675 2.85978 2.06185 2.06718 2.81609 2.63579 2.64276 2.63642 2.63792 2.62919 2.62687 2.04666 2.62882 2.04985 2.05231 2.62543 2.04347 2.62815 2.04460 2.63062 2.04722 2.05029 2.06582 2.05997 2.06570 1.91384 1.96379 2.04575 1.93863 1.90150 1.89142 1.93208 1.91157 1.88747 2.05779 2.16752 2.05719 2.13240 2.08929 2.06024 2.12061 2.10873 2.05268 2.09047 2.06155 2.13113 2.11781 2.07728 2.08803 2.07829 2.09685 2.10804 2.16659 2.03084 2.08575 2.05832 2.10938 2.11549 2.07032 2.10518 2.10768 2.07121 2.08342 2.12855 2.07130 2.11550 2.09638 2.15173 2.03221 2.09925 1.93320 1.83722 1.93354 1.91731 1.92319 1.91771 3.13593 -1.06670 -3.13811 1.07300 -3.13913 0.04311 -0.00110 3.13794 0.00253 -3.14022 -2.08502 1.01854 0.04770 -3.13193 2.09754 -1.08208 1.44133 -1.64734 -0.67352 2.52099 -2.75321 0.44130 -1.78130 1.41541 1.40093 -1.68555 0.06382 -3.08720 -3.13201 0.00016 3.08733 -0.04170 -0.00141 -3.13044 -3.09534 0.04301 -0.00503 3.13332 3.09311 -0.04587 0.00243 -3.13654 3.13461 -0.00637 0.00230 -3.13869 0.00014 -3.13627 3.12909 -0.00731 0.00638 -3.13731 -3.13194 0.00755 3.13755 -0.00365 -0.00465 3.13734 -3.13872 0.00247 -0.00232 3.13887 -0.00525 3.13753 3.13842 -0.00198 -0.00009 -0.00007 -0.00021 -0.00019 -0.00001 0.00012 0.00014 -0.00001 0.00004 0.00002 0.00004 0.00005 0.00008 -0.00003 0.00004 0.00014 0.00003 0.00005 0.00000 0.00004 0.00002 -0.00001 0.00010 0.00004 0.00012 0.00003 0.00012 0.00002 0.00000 0.00007 0.00002 0.00007 0.00006 -0.00007 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00015 0.00008 0.00006 -0.00004 0.00003 0.00001 0.00000 0.00009 -0.00009 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00011 -0.00006 -0.00005 0.00004 -0.00002 -0.00002 0.00004 0.00008 -0.00012 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 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2.05030 2.06583 2.05997 2.06570 1.91385 1.96378 2.04575 1.93861 1.90149 1.89141 1.93208 1.91159 1.88749 2.05779 2.16751 2.05720 2.13237 2.08931 2.06024 2.12061 2.10873 2.05269 2.09046 2.06157 2.13112 2.11781 2.07728 2.08803 2.07829 2.09685 2.10804 2.16659 2.03084 2.08575 2.05832 2.10938 2.11548 2.07032 2.10518 2.10768 2.07121 2.08342 2.12855 2.07130 2.11550 2.09639 2.15174 2.03220 2.09925 1.93321 1.83721 1.93354 1.91731 1.92319 1.91772 3.13592 -1.06668 -3.13809 1.07303 -3.13913 0.04303 -0.00109 3.13794 0.00254 -3.14024 -2.08491 1.01871 0.04779 -3.13177 2.09765 -1.08191 1.44138 -1.64733 -0.67346 2.52102 -2.75317 0.44130 -1.78103 1.41562 1.40113 -1.68542 0.06386 -3.08722 -3.13191 0.00020 3.08736 -0.04167 -0.00144 -3.13047 -3.09535 0.04300 -0.00501 3.13334 3.09311 -0.04584 0.00240 -3.13655 3.13454 -0.00644 0.00228 -3.13870 0.00013 -3.13627 3.12909 -0.00732 0.00639 -3.13730 -3.13194 0.00755 3.13755 -0.00367 -0.00466 3.13731 -3.13871 0.00250 -0.00231 3.13890 -0.00527 3.13754 3.13839 -0.00198 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000049 0.001211 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.232984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7626 1.7621 1.4059 1.4355 1.2789 1.3402 1.3412 1.5117 1.5133 1.0911 1.0939 1.4902 1.3948 1.3985 1.3951 1.3959 1.3913 1.3901 1.083 1.3911 1.0847 1.086 1.3893 1.0814 1.3908 1.082 1.3921 1.0833 1.085 1.0932 1.0901 1.0931 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.6551 112.517 117.2131 111.0752 108.9477 108.3702 110.6998 109.5251 108.1441 117.9028 124.1896 117.8684 122.1774 119.7073 118.0429 121.5021 120.8215 117.6101 119.7748 118.1183 122.1048 121.3415 119.0193 119.6354 119.0773 120.1405 120.782 124.1366 116.3587 119.5046 117.9329 120.8587 121.2084 118.6204 120.6178 120.761 118.6717 119.3712 121.9572 118.6769 121.2094 120.1136 123.2851 116.4368 120.2781 110.7643 105.2648 110.7835 109.8538 110.1904 109.8769 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 179.6758 -61.1173 -179.8007 61.4785 -179.8588 2.4703 -0.0633 179.7909 0.1448 -179.9213 -119.4627 58.3581 2.733 -179.4462 120.1803 -61.9989 82.5823 -94.3858 -38.5901 144.4419 -157.7471 25.2849 -102.0607 81.0971 80.2676 -96.5746 3.6568 -176.8835 -179.4507 0.009 176.8912 -2.3892 -0.0806 -179.3611 -177.3498 2.4641 -0.2881 179.5259 177.222 -2.6279 0.1392 -179.7107 179.6001 -0.3652 0.1319 -179.8335 0.0078 -179.695 179.2839 -0.4189 0.3657 -179.7548 -179.447 0.4325 179.7683 -0.209 -0.2665 179.7562 -179.8355 0.1417 -0.1332 179.844 -0.301 179.7675 179.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0339105524 PCM SMD-Coulomb. 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2.144358 3.248736 3.376168 1.083047 3.410750 3.640248 3.875275 2.143408 3.375257 3.926100 4.232910 4.435958 4.272210 4.254875 0.000000 6.191521 8.188758 4.657041 3.563146 3.882181 2.753593 3.328395 4.289114 2.154720 5.527990 4.353527 1.084733 3.379638 6.575354 5.603492 6.578737 2.157857 3.386832 5.336741 2.575635 3.755238 3.698409 0.000000 4.084145 5.698845 5.619568 4.736429 2.065928 2.729748 3.487139 3.277440 2.149732 3.487353 3.686071 3.376617 1.086037 4.061205 4.229236 4.377987 3.804020 3.259438 6.945063 3.667744 2.419419 4.071641 4.286378 0.000000 2.846426 2.863265 5.334749 5.532123 6.200595 5.383975 4.680428 3.416502 5.818679 2.156029 3.873622 6.978617 5.406728 1.081357 3.412266 2.157876 7.631113 7.246714 6.625769 6.352663 4.973984 4.956629 7.538375 4.671194 0.000000 5.621977 2.873001 5.021239 5.344947 4.963110 5.494438 4.650161 3.411592 5.086295 3.859554 2.152892 5.457275 4.824903 3.409596 1.081955 2.155008 5.572132 5.315557 6.227308 6.423411 5.868458 2.476701 5.993493 4.926690 4.304595 0.000000 7.912686 8.565247 6.670216 5.788716 3.372623 4.694736 5.294733 5.741275 3.394722 6.922917 5.299157 2.161164 3.800791 7.626107 6.160673 7.265244 1.083344 2.150520 7.457818 4.829029 5.500334 4.531609 2.507616 4.886214 8.602812 6.184791 0.000000 7.899487 7.647207 7.720402 6.906355 2.066840 5.332760 6.009803 5.959448 3.821833 6.802066 5.417694 3.383665 3.258811 7.151616 5.823641 6.683687 2.153608 1.084969 8.812648 5.852863 5.770117 4.999558 4.295209 4.125811 7.987637 5.767102 2.482635 0.000000 5.110274 8.369381 2.090115 2.600385 8.239179 4.863859 3.789082 4.577475 6.026187 5.176219 5.290555 6.308323 7.121403 6.281867 6.374652 6.789333 7.571666 8.411614 1.093187 4.646243 5.370953 5.270970 5.750274 7.249106 6.932475 7.089331 8.045381 9.416320 0.000000 5.598620 7.611530 2.018190 3.234729 8.436115 5.605601 4.243938 4.546617 6.506927 5.185740 4.854243 6.704815 7.465237 5.997997 5.706313 6.209481 7.791256 8.558046 1.090090 5.650890 6.194841 4.797765 6.239522 7.627678 6.703685 6.245242 8.209625 9.473440 1.786837 0.000000 5.974239 8.305048 2.090301 2.603515 7.741522 4.871320 3.794595 4.562538 5.656679 5.543447 4.842683 5.576370 6.822594 6.571743 5.979856 6.735940 6.683047 7.656925 1.093123 4.672445 5.670193 4.476583 4.906771 7.192618 7.415585 6.476951 6.971577 8.573466 1.793002 1.787037 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.481,1.4656,2.2777;-3.81,-2.394,-.7268;-.1669,2.9127,-1.2311;.9145,2.5775,-.3975;2.4202,-2.7572,.6651;1.8536,.9624,1.0992;.7612,1.4421,.1709;-.4017,.5396,-.0614;2.4491,-.3405,.6114;-1.4551,.4366,.8469;-.4236,-.286,-1.19;3.4379,-.3669,-.3724;1.9793,-1.5649,1.0896;-2.5086,-.4528,.6598;-1.4599,-1.1867,-1.407;-2.4886,-1.2561,-.4736;3.9104,-1.5952,-.8232;3.372,-2.7583,-.2799;.0648,4.1968,-1.8296;2.6214,1.7343,1.1714;1.4218,.8174,2.0938;.3918,-.2265,-1.9004;3.827,.5606,-.7787;1.2063,-1.5803,1.8522;-3.3166,-.5141,1.3758;-1.4626,-1.8233,-2.2818;4.6803,-1.656,-1.583;3.7187,-3.7302,-.6152;.1494,4.9719,-1.0634;-.8101,4.3854,-2.452;.965,4.1791,-2.4495; 0.3247152 0.2528986 0.1848324 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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 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= 506 RedAO= T EigKep= 1.32D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.80D-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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 1.08621485e+00 9.18607106e-01 -1.13922773e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002600795 -0.004657850 -0.014373410 -0.013762414 0.006524350 0.001843133 -0.017469272 -0.006836024 0.006287737 0.018757302 0.001378450 -0.004251491 -0.006338981 0.010540745 -0.003608886 0.004226123 -0.000968550 -0.004239014 -0.001018532 0.008882688 -0.003878344 0.000584975 -0.001758030 0.001531221 0.001762363 -0.000677816 -0.001030816 -0.001978655 0.002714436 0.005232727 0.002437916 0.000277155 0.004894277 0.003252038 -0.003524318 0.002298161 -0.002998249 -0.004293411 -0.009314050 -0.003214276 0.000239017 -0.003865713 -0.000425150 0.001019696 0.004910926 0.006894899 -0.003239390 -0.001035865 0.002423694 -0.000324754 0.003772015 0.003012300 0.005033127 0.008909459 0.001873902 -0.012831366 0.004575788 0.000649283 -0.000600433 0.000827279 -0.001280318 0.000222060 -0.000231880 0.001326153 -0.000481515 0.000232740 0.000285002 -0.001240526 -0.000019342 -0.000517099 -0.000974256 -0.000529717 -0.000466819 0.000170644 -0.000585255 -0.000808056 0.000567360 0.000769281 0.000843291 0.000172697 0.001371993 0.000111979 0.001183844 0.000829259 0.000340345 0.000958099 -0.002489064 -0.002093065 0.000141871 0.000260741 0.000988527 0.002382000 0.000906109 0.018757302 0.004884165 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05777023703 -1646.05917038834 -0.001400151306 -1646.05913596327 0.000034425068 -1646.05919817490 -0.000062211634 -1646.05919857775 -0.000000402850 -1646.05919882574 -0.000000247990 -1646.05919887267 -0.000000046921 -1646.05919887419 -0.000000001528 -1646.05919887412 0.000000000075 -1646.05919887426 -0.000000000137 -1646.05919887439 -0.000000000133 -1646.05919887438 0.000000000010 -1646.05919887 12 1.640796198827e+03 -7.103896092030e+03 2.203101230497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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) PT786960S 2021-11-25T05:10:28.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.324350 0.363069 0.014798 -0.238461 -0.150511 -0.967025 0.024099 0.974623 1.390974 -0.614051 -0.845847 -0.259143 -0.952932 -0.317424 -0.867251 0.511841 -0.159734 -0.126004 -0.246084 0.194541 0.199882 0.178067 0.168518 0.169358 0.200988 0.189205 0.170377 0.166396 0.163380 0.176929 0.163073 -0.00000 -101.56718 -101.56484 -19.17383 -14.37534 -14.31956 -10.25740 -10.25365 -10.23504 -10.21248 -10.21105 -10.20858 -10.20848 -10.20337 -10.19880 -10.19609 -10.19489 -10.19100 -10.18911 -10.18279 -9.48193 -9.47941 -7.24646 -7.24394 -7.23680 -7.23640 -7.23432 -7.23390 -1.09609 -0.95035 -0.92493 -0.89948 -0.88199 -0.83858 -0.82292 -0.78398 -0.76843 -0.75454 -0.72523 -0.67550 -0.64071 -0.63509 -0.62752 -0.61468 -0.57094 -0.54188 -0.52390 -0.50906 -0.50047 -0.49166 -0.48556 -0.46911 -0.46563 -0.45908 -0.44865 -0.43116 -0.42525 -0.42030 -0.40915 -0.40571 -0.40117 -0.39320 -0.38835 -0.37857 -0.37396 -0.37371 -0.35850 -0.33330 -0.33284 -0.32624 -0.29907 -0.29250 -0.27522 -0.27201 -0.26483 -0.26232 -0.25866 -0.04422 -0.03960 -0.03742 -0.03281 -0.01238 -0.00716 0.00198 0.01329 0.01585 0.02049 0.02623 0.03383 0.03705 0.03904 0.04389 0.04822 0.05106 0.05763 0.06214 0.06543 0.06765 0.07213 0.07666 0.08340 0.08457 0.09180 0.09387 0.09848 0.10183 0.10449 0.10664 0.11164 0.11439 0.11898 0.12194 0.12678 0.12870 0.13073 0.13485 0.13950 0.14110 0.14607 0.14843 0.15372 0.15468 0.16062 0.16455 0.17097 0.17239 0.17695 0.17799 0.18590 0.18719 0.18763 0.19070 0.19416 0.19782 0.20353 0.20413 0.20698 0.20921 0.21196 0.21351 0.21690 0.22159 0.22720 0.22969 0.23181 0.23279 0.23426 0.23949 0.24356 0.24577 0.25473 0.25720 0.25800 0.26176 0.26272 0.26507 0.26785 0.27405 0.27529 0.27886 0.28551 0.28843 0.29478 0.29783 0.30456 0.31263 0.31357 0.31670 0.32033 0.32351 0.32878 0.33424 0.34009 0.34492 0.35288 0.35529 0.36450 0.37163 0.37282 0.37575 0.38192 0.39432 0.39687 0.42784 0.42861 0.43807 0.46176 0.46413 0.46947 0.47184 0.48502 0.48838 0.49158 0.49801 0.50669 0.51248 0.51841 0.52420 0.53500 0.54972 0.55362 0.56090 0.56804 0.57140 0.57526 0.57746 0.58399 0.59679 0.59899 0.60332 0.61025 0.62588 0.63023 0.63471 0.64344 0.64884 0.65213 0.65658 0.66184 0.67346 0.67632 0.68264 0.68456 0.68982 0.70645 0.71186 0.71605 0.72164 0.72428 0.72970 0.73481 0.74743 0.75080 0.75972 0.76304 0.77164 0.78127 0.78726 0.80238 0.80882 0.81411 0.82372 0.82454 0.84177 0.84494 0.85409 0.85761 0.86152 0.86353 0.86577 0.87261 0.88386 0.89081 0.89552 0.89834 0.90937 0.91080 0.92018 0.93016 0.93642 0.94410 0.95014 0.95951 0.96868 0.97799 0.98367 0.99486 0.99763 1.00501 1.01726 1.02965 1.03291 1.04588 1.05886 1.06507 1.07305 1.07997 1.08859 1.09019 1.10646 1.11313 1.13250 1.14267 1.16809 1.18176 1.19172 1.19952 1.20507 1.23262 1.23908 1.24243 1.26829 1.27263 1.30104 1.30922 1.32334 1.34079 1.37198 1.39228 1.41385 1.43524 1.44852 1.46172 1.46438 1.49162 1.50196 1.52258 1.52623 1.54757 1.55148 1.55943 1.56200 1.56768 1.57121 1.57751 1.58716 1.59007 1.60055 1.61391 1.61865 1.63216 1.64707 1.65283 1.66201 1.66818 1.67597 1.68593 1.69910 1.71307 1.72167 1.74486 1.75581 1.77058 1.77248 1.77484 1.78685 1.80579 1.81448 1.83727 1.85384 1.85678 1.87697 1.88565 1.89899 1.90605 1.91780 1.93535 1.93752 1.94900 1.95825 1.96387 1.97549 1.98349 1.98619 2.00693 2.01961 2.03132 2.04926 2.06140 2.08400 2.09073 2.11553 2.11798 2.13494 2.14218 2.15852 2.17769 2.19472 2.21797 2.23114 2.24234 2.27020 2.27693 2.28123 2.30564 2.31219 2.33088 2.36050 2.37772 2.39706 2.41323 2.42503 2.43284 2.43468 2.44817 2.46570 2.47953 2.48977 2.50373 2.52443 2.53828 2.55324 2.56328 2.57084 2.57578 2.58816 2.60197 2.62282 2.64352 2.66143 2.67141 2.69946 2.70602 2.71102 2.72657 2.74812 2.75134 2.76131 2.76552 2.77494 2.79088 2.79369 2.80372 2.81023 2.81763 2.83165 2.83419 2.85450 2.86355 2.87947 2.89350 2.89910 2.93074 2.93821 2.95966 2.97689 2.99141 2.99935 3.00658 3.02083 3.03352 3.04123 3.08558 3.12105 3.12845 3.14861 3.16529 3.17507 3.22472 3.25035 3.26901 3.33575 3.35237 3.35975 3.38360 3.47490 3.48451 3.51425 3.52440 3.56393 3.62699 3.64262 3.70615 3.75842 3.78143 3.79275 3.81278 3.83724 3.88577 3.95796 3.97124 4.01852 4.02826 4.08229 4.08717 4.11369 4.14724 4.25385 4.29501 4.35627 4.43744 4.48834 4.71028 4.82610 5.02907 5.22139 5.46375 5.71073 9.77441 9.81696 23.51640 23.69126 23.87119 23.88529 23.92451 23.92808 23.94407 23.96135 24.02209 24.05003 24.06499 24.09351 24.14461 24.15587 25.83891 25.92226 26.10548 26.29051 26.59991 26.76107 35.56552 35.64890 49.91044 215.76674 215.81769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.373571 0.376697 -0.031224 -0.205209 -0.149016 -0.915523 -0.036480 0.825983 1.345745 -0.657011 -0.763449 -0.219737 -0.940506 -0.293087 -0.829547 0.485334 -0.157541 -0.141483 -0.239267 0.195769 0.201716 0.183274 0.171184 0.173268 0.204023 0.192047 0.172518 0.170004 0.164369 0.178900 0.164678 -0.00000 1.12939228e+00 9.46007127e-01 -1.01498711e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8706 2.4045 -2.5798 4.5473 -119.2621 -131.3078 -117.8595 1.2621 -8.4929 1.6420 3.5477 -8.4980 4.9503 1.2621 -8.4929 1.6420 40.7822 92.5139 -13.9747 -9.5396 7.8877 -19.7647 -0.7990 15.2618 -48.8330 22.7558 -4007.2220 -2913.2096 -1124.7835 -45.4940 -188.9541 6.7086 -52.4553 -11.9747 -9.3583 -1209.9232 -862.5840 -635.6742 54.9653 -53.2724 22.8815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1646.0591989 3.714E-9 8.839E-5 0.8089278,-6.9265616,6.1176338,-0.1297109,5.4207225,0.1456271 C01 [X(C14H12Cl2N2O1)] 1.1852836 -0.8614882 1.0264483 0.000019443 0.000054040 0.000073627 0.000063509 -0.000031824 -0.000029103 0.000219406 -0.000062709 -0.000057460 -0.000132422 -0.000092551 0.000116312 -0.000054106 0.000090805 -0.000052816 0.000008037 -0.000076381 0.000081925 0.000002167 -0.000040658 -0.000099495 -0.000079734 0.000074179 0.000233487 0.000067969 -0.000069768 -0.000008896 0.000011782 -0.000155841 -0.000336665 0.000086655 0.000019139 -0.000035788 0.000017390 -0.000011245 0.000002406 -0.000156160 0.000034325 -0.000057113 0.000160955 -0.000039272 0.000113394 0.000086393 -0.000048327 -0.000014371 -0.000343797 0.000130954 0.000020747 0.000051311 -0.000042772 0.000067284 0.000009200 0.000117360 0.000038182 -0.000123018 0.000271491 -0.000077720 0.000020509 -0.000012525 -0.000018054 -0.000009187 0.000029413 -0.000032638 -0.000003754 0.000011208 0.000003295 0.000006561 -0.000011826 0.000011970 0.000028550 -0.000022522 -0.000004995 -0.000018282 -0.000002318 -0.000044881 -0.000010379 0.000012988 0.000021998 0.000011428 -0.000015732 0.000019389 -0.000002679 -0.000011437 0.000030032 0.000032956 -0.000055822 -0.000031201 -0.000013392 -0.000015057 0.000007855 0.000042689 -0.000027318 0.000059296 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6227,-1.2792,-2.7297;-4.3418,1.0978,.4112;.5109,-3.1552,.636;1.5675,-2.3861,.1178;1.6794,3.2494,.4078;2.2327,-.2888,-.8252;1.1915,-1.219,-.2455;-.1964,-.6996,-.0885;2.3668,.966,.01;-1.0923,-.6396,-1.1559;-.6108,-.1921,1.147;3.1544,.9949,1.1611;1.6524,2.1207,-.3142;-2.366,-.096,-1.0225;-1.8758,.3592,1.3147;-2.7352,.3993,.2219;3.1977,2.1589,1.9217;2.4446,3.2546,1.5094;.9979,-4.451,1.0162;3.1859,-.8166,-.884;1.9284,-.021,-1.8412;.0759,-.2212,1.984;3.7207,.1179,1.4558;1.0257,2.1306,-1.2012;-3.0454,-.0621,-1.8631;-2.1825,.7529,2.2747;3.8008,2.2207,2.8195;2.4562,4.1742,2.0851;1.4048,-4.9812,.1511;.1278,-4.9831,1.4009;1.7572,-4.3659,1.798; Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization pyrifenox_Z CONF15 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6227,-1.2792,-2.7297;-4.3418,1.0978,.4112;.5109,-3.1552,.636;1.5675,-2.3861,.1178;1.6794,3.2494,.4078;2.2327,-.2888,-.8252;1.1915,-1.219,-.2455;-.1964,-.6996,-.0885;2.3668,.966,.01;-1.0923,-.6396,-1.1559;-.6108,-.1921,1.147;3.1544,.9949,1.1611;1.6524,2.1207,-.3142;-2.366,-.096,-1.0225;-1.8758,.3592,1.3147;-2.7352,.3993,.2219;3.1977,2.1589,1.9217;2.4446,3.2546,1.5094;.9979,-4.451,1.0162;3.1859,-.8166,-.884;1.9284,-.021,-1.8412;.0759,-.2212,1.984;3.7207,.1179,1.4558;1.0257,2.1306,-1.2012;-3.0454,-.0621,-1.8631;-2.1825,.7529,2.2747;3.8008,2.2207,2.8195;2.4562,4.1742,2.0851;1.4048,-4.9812,.1511;.1278,-4.9831,1.4009;1.7572,-4.3659,1.798; Optimization pyrifenox_Z CONF15 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 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF15/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7626 1.7621 1.4059 1.4355 1.2789 1.3402 1.3412 1.5117 1.5133 1.0911 1.0939 1.4902 1.3948 1.3985 1.3951 1.3959 1.3913 1.3901 1.083 1.3911 1.0847 1.086 1.3893 1.0814 1.3908 1.082 1.3921 1.0833 1.085 1.0932 1.0901 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.6551 112.517 117.2131 111.0752 108.9477 108.3702 110.6998 109.5251 108.1441 117.9028 124.1896 117.8684 122.1774 119.7073 118.0429 121.5021 120.8215 117.6101 119.7748 118.1183 122.1048 121.3415 119.0193 119.6354 119.0773 120.1405 120.782 124.1366 116.3587 119.5046 117.9329 120.8587 121.2084 118.6204 120.6178 120.761 118.6717 119.3712 121.9572 118.6769 121.2094 120.1136 123.2851 116.4368 120.2781 110.7643 105.2648 110.7835 109.8538 110.1904 109.8769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 179.6758 -61.1173 -179.8007 61.4785 -179.8588 2.4703 -0.0633 179.7909 0.1448 -179.9213 -119.4627 58.3581 2.733 -179.4462 120.1803 -61.9989 82.5823 -94.3858 -38.5901 144.4419 -157.7471 25.2849 -102.0607 81.0971 80.2676 -96.5746 3.6568 -176.8835 -179.4507 0.009 176.8912 -2.3892 -0.0806 -179.3611 -177.3498 2.4641 -0.2881 179.5259 177.222 -2.6279 0.1392 -179.7107 179.6001 -0.3652 0.1319 -179.8335 0.0078 -179.695 179.2839 -0.4189 0.3657 -179.7548 -179.447 0.4325 179.7683 -0.209 -0.2665 179.7562 -179.8355 0.1417 -0.1332 179.844 -0.301 179.7675 179.8181 -0.1134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00126 0.00156 0.00274 0.00464 0.01311 0.01397 0.01497 0.01659 0.01680 0.01720 0.01867 0.02018 0.02236 0.02436 0.02458 0.02475 0.02725 0.02795 0.02963 0.02974 0.03108 0.03507 0.03846 0.04543 0.05176 0.05890 0.08174 0.08299 0.08354 0.10756 0.11253 0.11669 0.11831 0.11986 0.12286 0.12792 0.12989 0.13325 0.15201 0.15350 0.16644 0.17565 0.17685 0.17898 0.18390 0.18549 0.18624 0.19384 0.19608 0.20528 0.20922 0.21383 0.22629 0.22792 0.24853 0.25293 0.27718 0.28191 0.29702 0.30914 0.31979 0.32902 0.33199 0.33700 0.34029 0.34266 0.34498 0.35141 0.35410 0.35663 0.35964 0.36047 0.36360 0.36377 0.36442 0.41575 0.41787 0.43047 0.43120 0.46380 0.46773 0.46912 0.47758 0.48996 0.50596 0.53561 0.93074 Angle between quadratic step and forces= 77.75 degrees. 1 2 3 0.03783792 0.00046523 0.00000006 0.00026612 0.00000148 0.00000148 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33082 3.32990 2.65678 2.71279 2.41682 2.53260 2.53458 2.85675 2.85978 2.06185 2.06718 2.81609 2.63579 2.64276 2.63642 2.63792 2.62919 2.62687 2.04666 2.62882 2.04985 2.05231 2.62543 2.04347 2.62815 2.04460 2.63062 2.04722 2.05029 2.06582 2.05997 2.06570 1.91384 1.96379 2.04575 1.93863 1.90150 1.89142 1.93208 1.91157 1.88747 2.05779 2.16752 2.05719 2.13240 2.08929 2.06024 2.12061 2.10873 2.05268 2.09047 2.06155 2.13113 2.11781 2.07728 2.08803 2.07829 2.09685 2.10804 2.16659 2.03084 2.08575 2.05832 2.10938 2.11549 2.07032 2.10518 2.10768 2.07121 2.08342 2.12855 2.07130 2.11550 2.09638 2.15173 2.03221 2.09925 1.93320 1.83722 1.93354 1.91731 1.92319 1.91771 3.13593 -1.06670 -3.13811 1.07300 -3.13913 0.04311 -0.00110 3.13794 0.00253 -3.14022 -2.08502 1.01854 0.04770 -3.13193 2.09754 -1.08208 1.44133 -1.64734 -0.67352 2.52099 -2.75321 0.44130 -1.78130 1.41541 1.40093 -1.68555 0.06382 -3.08720 -3.13201 0.00016 3.08733 -0.04170 -0.00141 -3.13044 -3.09534 0.04301 -0.00503 3.13332 3.09311 -0.04587 0.00243 -3.13654 3.13461 -0.00637 0.00230 -3.13869 0.00014 -3.13627 3.12909 -0.00731 0.00638 -3.13731 -3.13194 0.00755 3.13755 -0.00365 -0.00465 3.13734 -3.13872 0.00247 -0.00232 3.13887 -0.00525 3.13753 3.13842 -0.00198 -0.00009 -0.00007 -0.00021 -0.00019 -0.00001 0.00012 0.00014 -0.00001 0.00004 0.00002 0.00004 0.00005 0.00008 -0.00003 0.00004 0.00014 0.00003 0.00005 0.00000 0.00004 0.00002 -0.00001 0.00010 0.00004 0.00012 0.00003 0.00012 0.00002 0.00000 0.00007 0.00002 0.00007 0.00006 -0.00007 -0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00015 0.00008 0.00006 -0.00004 0.00003 0.00001 0.00000 0.00009 -0.00009 -0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00011 -0.00006 -0.00005 0.00004 -0.00002 -0.00002 0.00004 0.00008 -0.00012 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00005 0.00004 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 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 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0.00000 -0.00079 -0.00054 -0.00072 -0.00085 -0.00008 0.00023 0.00027 -0.00061 0.00033 0.00006 0.00031 0.00024 0.00036 -0.00046 0.00009 0.00036 -0.00021 0.00046 0.00003 0.00003 0.00003 -0.00011 0.00046 0.00012 0.00015 0.00012 0.00023 0.00006 -0.00002 0.00022 0.00009 0.00026 0.00067 -0.00061 0.00000 0.00071 0.00030 -0.00059 -0.00071 0.00004 0.00025 0.00063 -0.00118 0.00071 -0.00269 0.00230 0.00063 -0.00057 0.00065 -0.00002 -0.00055 0.00117 -0.00061 -0.00038 0.00034 0.00006 0.00014 -0.00010 -0.00004 -0.00009 0.00012 -0.00003 0.00059 -0.00039 -0.00020 0.00033 -0.00005 -0.00028 0.00002 0.00054 -0.00056 -0.00006 -0.00016 0.00022 0.00002 0.00016 -0.00018 0.00037 0.00004 0.00043 -0.00028 -0.00024 -0.00032 -0.00270 0.00067 0.00078 0.00091 0.00072 -0.00402 -0.00020 0.00088 -0.00001 0.00018 0.01744 0.02183 0.01721 0.02159 0.01734 0.02173 0.00906 0.00759 0.00869 0.00722 0.00879 0.00733 0.03302 0.02769 0.02829 0.02296 -0.00886 -0.00726 -0.00356 -0.00197 0.00704 0.00544 0.00203 0.00043 -0.00138 -0.00108 0.00006 0.00036 0.00157 0.00046 0.00017 -0.00093 0.00190 0.00236 0.00033 0.00080 -0.00048 -0.00076 0.00113 0.00085 -0.00025 0.00022 -0.00055 -0.00008 0.00112 0.00132 0.00065 0.00086 -0.00105 -0.00125 -0.00077 -0.00097 0.00024 0.00003 -0.00023 -0.00043 -0.00079 -0.00054 -0.00072 -0.00085 -0.00008 0.00023 0.00027 -0.00061 0.00033 0.00006 0.00031 0.00024 0.00036 -0.00046 0.00009 0.00036 -0.00021 0.00046 0.00003 0.00003 0.00003 -0.00011 0.00046 0.00012 0.00015 0.00012 0.00023 0.00006 -0.00002 0.00022 0.00009 0.00026 0.00067 -0.00061 0.00000 0.00071 0.00030 -0.00059 -0.00071 0.00004 0.00025 0.00063 -0.00119 0.00071 -0.00270 0.00230 0.00063 -0.00057 0.00065 -0.00002 -0.00055 0.00117 -0.00061 -0.00038 0.00034 0.00006 0.00014 -0.00010 -0.00004 -0.00009 0.00012 -0.00003 0.00059 -0.00039 -0.00020 0.00033 -0.00005 -0.00028 0.00002 0.00054 -0.00056 -0.00006 -0.00016 0.00022 0.00002 0.00016 -0.00018 0.00037 0.00004 0.00043 -0.00028 -0.00024 -0.00032 -0.00270 0.00067 0.00078 0.00091 0.00072 -0.00402 -0.00020 0.00088 -0.00001 0.00018 0.01744 0.02183 0.01721 0.02159 0.01734 0.02173 0.00906 0.00759 0.00869 0.00722 0.00879 0.00733 0.03302 0.02769 0.02829 0.02297 -0.00886 -0.00726 -0.00357 -0.00197 0.00704 0.00544 0.00203 0.00043 -0.00138 -0.00108 0.00006 0.00036 0.00157 0.00046 0.00017 -0.00093 0.00190 0.00236 0.00033 0.00080 -0.00048 -0.00076 0.00114 0.00085 -0.00025 0.00022 -0.00055 -0.00008 0.00112 0.00132 0.00065 0.00086 -0.00105 -0.00125 -0.00077 -0.00097 0.00024 0.00003 -0.00023 -0.00043 3.33003 3.32936 2.65606 2.71194 2.41674 2.53283 2.53485 2.85614 2.86011 2.06190 2.06749 2.81634 2.63615 2.64230 2.63651 2.63827 2.62898 2.62733 2.04669 2.62884 2.04988 2.05220 2.62590 2.04359 2.62831 2.04472 2.63085 2.04728 2.05027 2.06605 2.06006 2.06596 1.91452 1.96318 2.04576 1.93934 1.90179 1.89082 1.93136 1.91162 1.88772 2.05842 2.16633 2.05790 2.12970 2.09158 2.06087 2.12004 2.10938 2.05267 2.08991 2.06272 2.13052 2.11743 2.07762 2.08809 2.07843 2.09675 2.10801 2.16650 2.03096 2.08572 2.05891 2.10899 2.11529 2.07065 2.10513 2.10740 2.07123 2.08396 2.12800 2.07124 2.11534 2.09660 2.15175 2.03236 2.09907 1.93357 1.83726 1.93397 1.91703 1.92294 1.91739 3.13324 -1.06603 -3.13733 1.07392 -3.13841 0.03910 -0.00130 3.13882 0.00251 -3.14004 -2.06757 1.04037 0.06491 -3.11033 2.11488 -1.06036 1.45039 -1.63975 -0.66483 2.52821 -2.74441 0.44863 -1.74827 1.44310 1.42923 -1.66258 0.05497 -3.09446 -3.13557 -0.00181 3.09438 -0.03626 0.00063 -3.13001 -3.09672 0.04192 -0.00497 3.13368 3.09468 -0.04540 0.00260 -3.13748 3.13651 -0.00401 0.00264 -3.13789 -0.00034 -3.13703 3.13023 -0.00646 0.00613 -3.13709 -3.13249 0.00747 3.13867 -0.00233 -0.00400 3.13819 -3.13977 0.00122 -0.00309 3.13790 -0.00502 3.13757 3.13819 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000049 0.156435 0.037816 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.001142e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.9651653210 31 31 31 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 -0.0333987750 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.417358 0.000000 4.016511 6.456578 0.000000 3.759118 6.866201 1.405905 0.000000 5.970964 6.394144 6.514339 5.644088 0.000000 3.572301 6.831993 3.649131 2.393850 3.787540 0.000000 3.076717 6.034645 2.233691 1.278926 4.542178 1.511727 0.000000 2.737499 4.545890 2.656111 2.449150 4.399989 2.571412 1.490213 0.000000 4.635071 6.721876 4.563003 3.447813 2.417522 1.513330 2.494153 3.058423 0.000000 1.762592 4.004241 3.479793 3.427416 5.025109 3.359734 2.525871 1.394799 3.987736 0.000000 4.026324 4.015729 3.209228 3.258542 4.199488 3.461896 2.498417 1.398491 3.391188 2.394855 0.000000 5.880210 7.534394 4.948501 3.877884 2.797463 2.538307 3.276120 3.957397 1.395135 5.106302 3.947940 0.000000 4.750765 6.123968 5.480952 4.528251 1.340197 2.530515 3.371998 3.379794 1.395925 3.982515 3.550529 2.387500 0.000000 2.711824 2.717427 4.515039 4.692316 5.440885 4.606996 3.810616 2.438020 4.959139 1.391310 2.792269 6.036017 4.643570 0.000000 4.540056 2.728218 4.302053 4.563538 4.670743 4.677525 3.785965 2.431131 4.479979 2.777609 1.390078 5.072605 4.266677 2.431008 0.000000 3.999080 1.762108 4.831455 5.126703 5.257977 5.123485 4.272766 2.783792 5.137698 2.382626 2.391363 5.993692 4.743537 1.389319 1.390760 0.000000 6.931926 7.762246 6.091949 5.154459 2.405432 3.803667 4.486830 4.871537 2.401664 5.975502 4.542266 1.391111 2.718232 6.686384 5.417417 6.417515 0.000000 6.923461 7.205143 6.751929 5.875712 1.341240 4.248687 4.966223 5.016420 2.737151 5.897301 4.620303 2.394071 2.288902 6.385878 5.204628 6.053162 1.392063 0.000000 5.168979 7.724527 1.435547 2.322728 7.754365 4.715822 3.474932 4.088920 5.677161 4.859343 4.554441 5.859093 6.736815 5.868389 5.611146 6.171908 7.024895 7.855744 0.000000 4.257397 7.874549 3.864616 2.467007 4.524422 1.091082 2.132353 3.476521 2.155901 4.290382 4.350836 2.732238 3.362093 5.600140 5.642463 6.144937 4.089695 4.780457 4.648287 0.000000 2.979981 6.755757 4.239005 3.092236 3.976895 1.093907 2.127038 2.836765 2.143213 3.158555 3.925083 3.398436 2.644735 4.372364 4.957432 5.116823 4.530187 4.714116 5.353046 1.769307 0.000000 4.881282 4.871385 3.258023 3.224038 4.135290 3.542323 2.685334 2.144358 3.248736 3.376168 1.083047 3.410750 3.640248 3.875275 2.143408 3.375257 3.926100 4.232910 4.435958 4.272210 4.254875 0.000000 6.191521 8.188758 4.657041 3.563146 3.882181 2.753593 3.328395 4.289114 2.154720 5.527990 4.353527 1.084733 3.379638 6.575354 5.603492 6.578737 2.157857 3.386832 5.336741 2.575635 3.755238 3.698409 0.000000 4.084145 5.698845 5.619568 4.736429 2.065928 2.729748 3.487139 3.277440 2.149732 3.487353 3.686071 3.376617 1.086037 4.061205 4.229236 4.377987 3.804020 3.259438 6.945063 3.667744 2.419419 4.071641 4.286378 0.000000 2.846426 2.863265 5.334749 5.532123 6.200595 5.383975 4.680428 3.416502 5.818679 2.156029 3.873622 6.978617 5.406728 1.081357 3.412266 2.157876 7.631113 7.246714 6.625769 6.352663 4.973984 4.956629 7.538375 4.671194 0.000000 5.621977 2.873001 5.021239 5.344947 4.963110 5.494438 4.650161 3.411592 5.086295 3.859554 2.152892 5.457275 4.824903 3.409596 1.081955 2.155008 5.572132 5.315557 6.227308 6.423411 5.868458 2.476701 5.993493 4.926690 4.304595 0.000000 7.912686 8.565247 6.670216 5.788716 3.372623 4.694736 5.294733 5.741275 3.394722 6.922917 5.299157 2.161164 3.800791 7.626107 6.160673 7.265244 1.083344 2.150520 7.457818 4.829029 5.500334 4.531609 2.507616 4.886214 8.602812 6.184791 0.000000 7.899487 7.647207 7.720402 6.906355 2.066840 5.332760 6.009803 5.959448 3.821833 6.802066 5.417694 3.383665 3.258811 7.151616 5.823641 6.683687 2.153608 1.084969 8.812648 5.852863 5.770117 4.999558 4.295209 4.125811 7.987637 5.767102 2.482635 0.000000 5.110274 8.369381 2.090115 2.600385 8.239179 4.863859 3.789082 4.577475 6.026187 5.176219 5.290555 6.308323 7.121403 6.281867 6.374652 6.789333 7.571666 8.411614 1.093187 4.646243 5.370953 5.270970 5.750274 7.249106 6.932475 7.089331 8.045381 9.416320 0.000000 5.598620 7.611530 2.018190 3.234729 8.436115 5.605601 4.243938 4.546617 6.506927 5.185740 4.854243 6.704815 7.465237 5.997997 5.706313 6.209481 7.791256 8.558046 1.090090 5.650890 6.194841 4.797765 6.239522 7.627678 6.703685 6.245242 8.209625 9.473440 1.786837 0.000000 5.974239 8.305048 2.090301 2.603515 7.741522 4.871320 3.794595 4.562538 5.656679 5.543447 4.842683 5.576370 6.822594 6.571743 5.979856 6.735940 6.683047 7.656925 1.093123 4.672445 5.670193 4.476583 4.906771 7.192618 7.415585 6.476951 6.971577 8.573466 1.793002 1.787037 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.481,1.4656,2.2777;-3.81,-2.394,-.7268;-.1669,2.9127,-1.2311;.9145,2.5775,-.3975;2.4202,-2.7572,.6651;1.8536,.9624,1.0992;.7612,1.4421,.1709;-.4017,.5396,-.0614;2.4491,-.3405,.6114;-1.4551,.4366,.8469;-.4236,-.286,-1.19;3.4379,-.3669,-.3724;1.9793,-1.5649,1.0896;-2.5086,-.4528,.6598;-1.4599,-1.1867,-1.407;-2.4886,-1.2561,-.4736;3.9104,-1.5952,-.8232;3.372,-2.7583,-.2799;.0648,4.1968,-1.8296;2.6214,1.7343,1.1714;1.4218,.8174,2.0938;.3918,-.2265,-1.9004;3.827,.5606,-.7787;1.2063,-1.5803,1.8522;-3.3166,-.5141,1.3758;-1.4626,-1.8233,-2.2818;4.6803,-1.656,-1.583;3.7187,-3.7302,-.6152;.1494,4.9719,-1.0634;-.8101,4.3854,-2.452;.965,4.1791,-2.4495; 0.3247152 0.2528986 0.1848324 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= 506 RedAO= T EigKep= 1.32D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.80D-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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05919887432 -1646.05919887 1 1.640796199074e+03 -7.103896093012e+03 2.203101231233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.37D+02 4.52D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 3.97D+01 7.11D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.50D-01 5.18D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.48D-03 2.80D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 4.30D-06 1.68D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 9.12D-09 9.10D-06. 47 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.39D-11 3.19D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.14D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.081 26.554 326.479 -32.612 17.368 273.802 302.079 32.516 342.878 -40.429 22.942 301.690 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52040.800S 2021-11-25T05:46:42.000 -101.56718 -101.56484 -19.17383 -14.37534 -14.31956 -10.25740 -10.25365 -10.23504 -10.21248 -10.21105 -10.20858 -10.20848 -10.20337 -10.19880 -10.19609 -10.19489 -10.19100 -10.18911 -10.18279 -9.48193 -9.47941 -7.24646 -7.24394 -7.23680 -7.23640 -7.23432 -7.23390 -1.09609 -0.95035 -0.92493 -0.89948 -0.88199 -0.83858 -0.82292 -0.78398 -0.76843 -0.75454 -0.72523 -0.67550 -0.64071 -0.63509 -0.62752 -0.61468 -0.57094 -0.54188 -0.52390 -0.50906 -0.50047 -0.49166 -0.48556 -0.46911 -0.46563 -0.45908 -0.44865 -0.43116 -0.42525 -0.42030 -0.40915 -0.40571 -0.40117 -0.39320 -0.38835 -0.37857 -0.37396 -0.37371 -0.35850 -0.33330 -0.33284 -0.32624 -0.29907 -0.29250 -0.27522 -0.27201 -0.26483 -0.26232 -0.25866 -0.04422 -0.03960 -0.03742 -0.03281 -0.01238 -0.00716 0.00198 0.01329 0.01585 0.02049 0.02623 0.03383 0.03705 0.03904 0.04389 0.04822 0.05106 0.05763 0.06214 0.06543 0.06765 0.07213 0.07666 0.08340 0.08457 0.09180 0.09387 0.09848 0.10183 0.10449 0.10664 0.11164 0.11439 0.11898 0.12194 0.12678 0.12870 0.13073 0.13485 0.13950 0.14110 0.14607 0.14843 0.15372 0.15468 0.16062 0.16455 0.17097 0.17239 0.17695 0.17799 0.18590 0.18719 0.18763 0.19070 0.19416 0.19782 0.20353 0.20413 0.20698 0.20921 0.21196 0.21351 0.21690 0.22159 0.22720 0.22969 0.23181 0.23279 0.23426 0.23949 0.24356 0.24577 0.25473 0.25720 0.25800 0.26176 0.26272 0.26507 0.26785 0.27405 0.27529 0.27886 0.28551 0.28843 0.29478 0.29783 0.30456 0.31263 0.31357 0.31670 0.32033 0.32351 0.32878 0.33424 0.34009 0.34492 0.35288 0.35529 0.36450 0.37163 0.37282 0.37575 0.38192 0.39432 0.39687 0.42784 0.42861 0.43807 0.46176 0.46413 0.46947 0.47184 0.48502 0.48838 0.49158 0.49801 0.50669 0.51248 0.51841 0.52420 0.53500 0.54972 0.55362 0.56090 0.56804 0.57140 0.57526 0.57746 0.58399 0.59679 0.59899 0.60332 0.61025 0.62588 0.63023 0.63471 0.64344 0.64884 0.65213 0.65658 0.66184 0.67346 0.67632 0.68264 0.68456 0.68982 0.70645 0.71186 0.71605 0.72164 0.72428 0.72970 0.73481 0.74743 0.75080 0.75972 0.76304 0.77164 0.78127 0.78726 0.80238 0.80882 0.81411 0.82372 0.82454 0.84177 0.84494 0.85409 0.85761 0.86152 0.86353 0.86577 0.87261 0.88386 0.89081 0.89552 0.89834 0.90937 0.91080 0.92018 0.93016 0.93642 0.94410 0.95014 0.95951 0.96868 0.97799 0.98367 0.99486 0.99763 1.00501 1.01726 1.02965 1.03291 1.04588 1.05886 1.06507 1.07305 1.07997 1.08859 1.09019 1.10646 1.11313 1.13250 1.14267 1.16809 1.18176 1.19172 1.19952 1.20507 1.23262 1.23908 1.24243 1.26829 1.27263 1.30104 1.30922 1.32334 1.34079 1.37198 1.39228 1.41385 1.43524 1.44852 1.46172 1.46438 1.49162 1.50196 1.52258 1.52623 1.54757 1.55148 1.55943 1.56200 1.56768 1.57121 1.57751 1.58716 1.59007 1.60055 1.61391 1.61865 1.63216 1.64707 1.65283 1.66201 1.66818 1.67597 1.68593 1.69910 1.71307 1.72167 1.74486 1.75581 1.77058 1.77248 1.77484 1.78685 1.80579 1.81448 1.83727 1.85384 1.85678 1.87697 1.88565 1.89899 1.90605 1.91780 1.93535 1.93752 1.94900 1.95825 1.96387 1.97549 1.98349 1.98619 2.00693 2.01961 2.03132 2.04926 2.06140 2.08400 2.09073 2.11553 2.11798 2.13494 2.14218 2.15852 2.17769 2.19472 2.21797 2.23114 2.24234 2.27020 2.27693 2.28123 2.30564 2.31219 2.33088 2.36050 2.37772 2.39706 2.41323 2.42503 2.43284 2.43468 2.44817 2.46570 2.47953 2.48977 2.50373 2.52443 2.53828 2.55324 2.56328 2.57084 2.57578 2.58816 2.60197 2.62282 2.64352 2.66143 2.67141 2.69946 2.70602 2.71102 2.72657 2.74812 2.75134 2.76131 2.76552 2.77494 2.79088 2.79369 2.80372 2.81023 2.81763 2.83165 2.83419 2.85450 2.86355 2.87947 2.89350 2.89910 2.93074 2.93821 2.95966 2.97689 2.99141 2.99935 3.00658 3.02083 3.03352 3.04123 3.08558 3.12105 3.12845 3.14861 3.16529 3.17507 3.22472 3.25035 3.26901 3.33575 3.35237 3.35975 3.38360 3.47490 3.48451 3.51425 3.52440 3.56393 3.62699 3.64262 3.70615 3.75842 3.78143 3.79275 3.81278 3.83724 3.88577 3.95796 3.97124 4.01852 4.02826 4.08229 4.08717 4.11369 4.14724 4.25385 4.29501 4.35627 4.43744 4.48834 4.71028 4.82610 5.02907 5.22139 5.46375 5.71073 9.77441 9.81696 23.51640 23.69126 23.87119 23.88529 23.92451 23.92808 23.94407 23.96135 24.02209 24.05003 24.06498 24.09351 24.14461 24.15587 25.83891 25.92226 26.10548 26.29051 26.59991 26.76107 35.56552 35.64890 49.91044 215.76674 215.81769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.373571 0.376697 -0.031224 -0.205209 -0.149016 -0.915523 -0.036480 0.825983 1.345745 -0.657011 -0.763449 -0.219737 -0.940506 -0.293087 -0.829547 0.485334 -0.157541 -0.141483 -0.239267 0.195769 0.201716 0.183274 0.171184 0.173268 0.204023 0.192047 0.172518 0.170004 0.164369 0.178900 0.164679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N C C C C C C C C C C C C C C 0.373571 0.376697 -0.031224 -0.205209 -0.149016 -0.518037 -0.036480 0.825983 1.345745 -0.657011 -0.580175 -0.048553 -0.767238 -0.089063 -0.637501 0.485334 0.014977 0.028521 0.268680 0.00000 1.12939225e+00 9.46006946e-01 -1.01498717e+00 2.86081355e+02 2.65536741e+01 3.26478660e+02 -3.26121926e+01 1.73676460e+01 2.73802228e+02 -7.9526 -4.8300 -0.0018 -0.0014 -0.0010 6.1082 12.0027 21.8522 29.7316 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6752 21.6568 29.5916 37.3113 62.1133 82.9532 124.2000 133.2218 166.0389 171.0007 180.7104 203.6553 244.1962 302.7219 325.3113 342.9636 376.3444 393.6831 404.9324 408.2343 446.8188 457.8393 479.0219 560.1586 581.7604 617.6325 630.2940 643.6102 695.2282 701.4206 727.9650 758.3527 809.6158 818.8739 833.5861 858.4117 876.8207 894.1399 952.2066 957.0878 978.5712 980.7790 1014.2480 1023.5897 1044.5542 1062.4883 1063.1176 1106.4654 1131.4457 1136.5951 1166.4165 1172.0961 1189.8768 1210.9001 1215.5812 1241.8249 1274.7834 1289.0925 1300.9674 1311.1090 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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 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6227,-1.2792,-2.7297;-4.3418,1.0978,.4112;.5109,-3.1552,.636;1.5675,-2.3861,.1178;1.6794,3.2494,.4078;2.2327,-.2888,-.8252;1.1915,-1.219,-.2455;-.1964,-.6996,-.0885;2.3668,.966,.01;-1.0923,-.6396,-1.1559;-.6108,-.1921,1.147;3.1544,.9949,1.1611;1.6524,2.1207,-.3142;-2.366,-.096,-1.0225;-1.8758,.3592,1.3147;-2.7352,.3993,.2219;3.1977,2.1589,1.9217;2.4446,3.2546,1.5094;.9979,-4.451,1.0162;3.1859,-.8166,-.884;1.9284,-.021,-1.8412;.0759,-.2212,1.984;3.7207,.1179,1.4558;1.0257,2.1306,-1.2012;-3.0454,-.0621,-1.8631;-2.1825,.7529,2.2747;3.8008,2.2207,2.8195;2.4562,4.1742,2.0851;1.4048,-4.9812,.1511;.1278,-4.9831,1.4009;1.7572,-4.3659,1.798; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF15/opt- #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 pyrifenox_Z CONF15 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 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.9651653210 31 31 31 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 -0.0333987750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417358 0.000000 4.016511 6.456578 0.000000 3.759118 6.866201 1.405905 0.000000 5.970964 6.394144 6.514339 5.644088 0.000000 3.572301 6.831993 3.649131 2.393850 3.787540 0.000000 3.076717 6.034645 2.233691 1.278926 4.542178 1.511727 0.000000 2.737499 4.545890 2.656111 2.449150 4.399989 2.571412 1.490213 0.000000 4.635071 6.721876 4.563003 3.447813 2.417522 1.513330 2.494153 3.058423 0.000000 1.762592 4.004241 3.479793 3.427416 5.025109 3.359734 2.525871 1.394799 3.987736 0.000000 4.026324 4.015729 3.209228 3.258542 4.199488 3.461896 2.498417 1.398491 3.391188 2.394855 0.000000 5.880210 7.534394 4.948501 3.877884 2.797463 2.538307 3.276120 3.957397 1.395135 5.106302 3.947940 0.000000 4.750765 6.123968 5.480952 4.528251 1.340197 2.530515 3.371998 3.379794 1.395925 3.982515 3.550529 2.387500 0.000000 2.711824 2.717427 4.515039 4.692316 5.440885 4.606996 3.810616 2.438020 4.959139 1.391310 2.792269 6.036017 4.643570 0.000000 4.540056 2.728218 4.302053 4.563538 4.670743 4.677525 3.785965 2.431131 4.479979 2.777609 1.390078 5.072605 4.266677 2.431008 0.000000 3.999080 1.762108 4.831455 5.126703 5.257977 5.123485 4.272766 2.783792 5.137698 2.382626 2.391363 5.993692 4.743537 1.389319 1.390760 0.000000 6.931926 7.762246 6.091949 5.154459 2.405432 3.803667 4.486830 4.871537 2.401664 5.975502 4.542266 1.391111 2.718232 6.686384 5.417417 6.417515 0.000000 6.923461 7.205143 6.751929 5.875712 1.341240 4.248687 4.966223 5.016420 2.737151 5.897301 4.620303 2.394071 2.288902 6.385878 5.204628 6.053162 1.392063 0.000000 5.168979 7.724527 1.435547 2.322728 7.754365 4.715822 3.474932 4.088920 5.677161 4.859343 4.554441 5.859093 6.736815 5.868389 5.611146 6.171908 7.024895 7.855744 0.000000 4.257397 7.874549 3.864616 2.467007 4.524422 1.091082 2.132353 3.476521 2.155901 4.290382 4.350836 2.732238 3.362093 5.600140 5.642463 6.144937 4.089695 4.780457 4.648287 0.000000 2.979981 6.755757 4.239005 3.092236 3.976895 1.093907 2.127038 2.836765 2.143213 3.158555 3.925083 3.398436 2.644735 4.372364 4.957432 5.116823 4.530187 4.714116 5.353046 1.769307 0.000000 4.881282 4.871385 3.258023 3.224038 4.135290 3.542323 2.685334 2.144358 3.248736 3.376168 1.083047 3.410750 3.640248 3.875275 2.143408 3.375257 3.926100 4.232910 4.435958 4.272210 4.254875 0.000000 6.191521 8.188758 4.657041 3.563146 3.882181 2.753593 3.328395 4.289114 2.154720 5.527990 4.353527 1.084733 3.379638 6.575354 5.603492 6.578737 2.157857 3.386832 5.336741 2.575635 3.755238 3.698409 0.000000 4.084145 5.698845 5.619568 4.736429 2.065928 2.729748 3.487139 3.277440 2.149732 3.487353 3.686071 3.376617 1.086037 4.061205 4.229236 4.377987 3.804020 3.259438 6.945063 3.667744 2.419419 4.071641 4.286378 0.000000 2.846426 2.863265 5.334749 5.532123 6.200595 5.383975 4.680428 3.416502 5.818679 2.156029 3.873622 6.978617 5.406728 1.081357 3.412266 2.157876 7.631113 7.246714 6.625769 6.352663 4.973984 4.956629 7.538375 4.671194 0.000000 5.621977 2.873001 5.021239 5.344947 4.963110 5.494438 4.650161 3.411592 5.086295 3.859554 2.152892 5.457275 4.824903 3.409596 1.081955 2.155008 5.572132 5.315557 6.227308 6.423411 5.868458 2.476701 5.993493 4.926690 4.304595 0.000000 7.912686 8.565247 6.670216 5.788716 3.372623 4.694736 5.294733 5.741275 3.394722 6.922917 5.299157 2.161164 3.800791 7.626107 6.160673 7.265244 1.083344 2.150520 7.457818 4.829029 5.500334 4.531609 2.507616 4.886214 8.602812 6.184791 0.000000 7.899487 7.647207 7.720402 6.906355 2.066840 5.332760 6.009803 5.959448 3.821833 6.802066 5.417694 3.383665 3.258811 7.151616 5.823641 6.683687 2.153608 1.084969 8.812648 5.852863 5.770117 4.999558 4.295209 4.125811 7.987637 5.767102 2.482635 0.000000 5.110274 8.369381 2.090115 2.600385 8.239179 4.863859 3.789082 4.577475 6.026187 5.176219 5.290555 6.308323 7.121403 6.281867 6.374652 6.789333 7.571666 8.411614 1.093187 4.646243 5.370953 5.270970 5.750274 7.249106 6.932475 7.089331 8.045381 9.416320 0.000000 5.598620 7.611530 2.018190 3.234729 8.436115 5.605601 4.243938 4.546617 6.506927 5.185740 4.854243 6.704815 7.465237 5.997997 5.706313 6.209481 7.791256 8.558046 1.090090 5.650890 6.194841 4.797765 6.239522 7.627678 6.703685 6.245242 8.209625 9.473440 1.786837 0.000000 5.974239 8.305048 2.090301 2.603515 7.741522 4.871320 3.794595 4.562538 5.656679 5.543447 4.842683 5.576370 6.822594 6.571743 5.979856 6.735940 6.683047 7.656925 1.093123 4.672445 5.670193 4.476583 4.906771 7.192618 7.415585 6.476951 6.971577 8.573466 1.793002 1.787037 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.481,1.4656,2.2777;-3.81,-2.394,-.7268;-.1669,2.9127,-1.2311;.9145,2.5775,-.3975;2.4202,-2.7572,.6651;1.8536,.9624,1.0992;.7612,1.4421,.1709;-.4017,.5396,-.0614;2.4491,-.3405,.6114;-1.4551,.4366,.8469;-.4236,-.286,-1.19;3.4379,-.3669,-.3724;1.9793,-1.5649,1.0896;-2.5086,-.4528,.6598;-1.4599,-1.1867,-1.407;-2.4886,-1.2561,-.4736;3.9104,-1.5952,-.8232;3.372,-2.7583,-.2799;.0648,4.1968,-1.8296;2.6214,1.7343,1.1714;1.4218,.8174,2.0938;.3918,-.2265,-1.9004;3.827,.5606,-.7787;1.2063,-1.5803,1.8522;-3.3166,-.5141,1.3758;-1.4626,-1.8233,-2.2818;4.6803,-1.656,-1.583;3.7187,-3.7302,-.6152;.1494,4.9719,-1.0634;-.8101,4.3854,-2.452;.965,4.1791,-2.4495; 0.3247152 0.2528986 0.1848324 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= 506 RedAO= T EigKep= 1.32D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.80D-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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05919887425 -1646.05919887 1 1.640796198737e+03 -7.103896093571e+03 2.203101232128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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. PT634.500S 2021-11-25T05:47:12.000 -101.56718 -101.56484 -19.17383 -14.37534 -14.31956 -10.25740 -10.25365 -10.23504 -10.21248 -10.21105 -10.20858 -10.20848 -10.20337 -10.19880 -10.19609 -10.19489 -10.19100 -10.18911 -10.18279 -9.48193 -9.47941 -7.24646 -7.24394 -7.23680 -7.23640 -7.23432 -7.23390 -1.09609 -0.95035 -0.92493 -0.89948 -0.88199 -0.83858 -0.82292 -0.78398 -0.76843 -0.75454 -0.72523 -0.67550 -0.64071 -0.63509 -0.62752 -0.61468 -0.57094 -0.54188 -0.52390 -0.50906 -0.50047 -0.49166 -0.48556 -0.46911 -0.46563 -0.45908 -0.44865 -0.43116 -0.42525 -0.42030 -0.40915 -0.40571 -0.40117 -0.39320 -0.38835 -0.37857 -0.37396 -0.37371 -0.35850 -0.33330 -0.33284 -0.32624 -0.29907 -0.29250 -0.27522 -0.27201 -0.26483 -0.26232 -0.25866 -0.04422 -0.03960 -0.03742 -0.03281 -0.01238 -0.00716 0.00198 0.01329 0.01585 0.02049 0.02623 0.03383 0.03705 0.03904 0.04389 0.04822 0.05106 0.05763 0.06214 0.06543 0.06765 0.07213 0.07666 0.08340 0.08457 0.09180 0.09387 0.09848 0.10183 0.10449 0.10664 0.11164 0.11439 0.11898 0.12194 0.12678 0.12870 0.13073 0.13485 0.13950 0.14110 0.14607 0.14843 0.15372 0.15468 0.16062 0.16455 0.17097 0.17239 0.17695 0.17799 0.18590 0.18719 0.18763 0.19070 0.19416 0.19782 0.20353 0.20413 0.20698 0.20921 0.21196 0.21351 0.21690 0.22159 0.22720 0.22969 0.23181 0.23279 0.23426 0.23949 0.24356 0.24577 0.25473 0.25720 0.25800 0.26176 0.26272 0.26507 0.26785 0.27405 0.27529 0.27886 0.28551 0.28843 0.29478 0.29783 0.30456 0.31263 0.31357 0.31670 0.32033 0.32351 0.32878 0.33424 0.34009 0.34492 0.35288 0.35529 0.36450 0.37163 0.37282 0.37575 0.38192 0.39432 0.39687 0.42784 0.42861 0.43807 0.46176 0.46413 0.46947 0.47184 0.48502 0.48838 0.49158 0.49801 0.50669 0.51248 0.51841 0.52420 0.53500 0.54972 0.55362 0.56090 0.56804 0.57140 0.57526 0.57746 0.58399 0.59679 0.59899 0.60332 0.61025 0.62588 0.63023 0.63471 0.64344 0.64884 0.65213 0.65658 0.66184 0.67346 0.67632 0.68264 0.68456 0.68982 0.70645 0.71186 0.71605 0.72164 0.72428 0.72970 0.73481 0.74743 0.75080 0.75972 0.76304 0.77164 0.78127 0.78726 0.80238 0.80882 0.81411 0.82372 0.82454 0.84177 0.84494 0.85409 0.85761 0.86152 0.86353 0.86577 0.87261 0.88386 0.89081 0.89552 0.89834 0.90937 0.91080 0.92018 0.93016 0.93642 0.94410 0.95014 0.95951 0.96868 0.97799 0.98367 0.99486 0.99763 1.00501 1.01726 1.02965 1.03291 1.04588 1.05886 1.06507 1.07305 1.07997 1.08859 1.09019 1.10646 1.11313 1.13250 1.14267 1.16809 1.18176 1.19172 1.19952 1.20507 1.23262 1.23908 1.24243 1.26829 1.27263 1.30104 1.30922 1.32334 1.34079 1.37198 1.39228 1.41385 1.43524 1.44852 1.46172 1.46438 1.49162 1.50196 1.52258 1.52623 1.54757 1.55148 1.55943 1.56200 1.56768 1.57121 1.57751 1.58716 1.59007 1.60055 1.61391 1.61865 1.63216 1.64707 1.65283 1.66201 1.66818 1.67597 1.68593 1.69910 1.71307 1.72167 1.74486 1.75581 1.77058 1.77248 1.77484 1.78685 1.80579 1.81448 1.83727 1.85384 1.85678 1.87697 1.88565 1.89899 1.90605 1.91780 1.93535 1.93752 1.94900 1.95825 1.96387 1.97549 1.98349 1.98619 2.00693 2.01961 2.03132 2.04926 2.06140 2.08400 2.09073 2.11553 2.11798 2.13494 2.14218 2.15852 2.17769 2.19472 2.21797 2.23114 2.24234 2.27020 2.27693 2.28123 2.30564 2.31219 2.33088 2.36050 2.37772 2.39706 2.41323 2.42503 2.43284 2.43468 2.44817 2.46570 2.47953 2.48977 2.50373 2.52443 2.53828 2.55324 2.56328 2.57084 2.57578 2.58816 2.60197 2.62282 2.64352 2.66143 2.67141 2.69946 2.70602 2.71102 2.72657 2.74812 2.75134 2.76131 2.76552 2.77494 2.79088 2.79369 2.80372 2.81023 2.81763 2.83165 2.83419 2.85450 2.86355 2.87947 2.89350 2.89910 2.93074 2.93821 2.95966 2.97689 2.99141 2.99935 3.00658 3.02083 3.03352 3.04123 3.08558 3.12105 3.12845 3.14861 3.16529 3.17507 3.22472 3.25035 3.26901 3.33575 3.35237 3.35975 3.38360 3.47490 3.48451 3.51425 3.52440 3.56393 3.62699 3.64262 3.70615 3.75842 3.78143 3.79275 3.81278 3.83724 3.88577 3.95796 3.97124 4.01852 4.02826 4.08229 4.08717 4.11369 4.14724 4.25385 4.29501 4.35627 4.43744 4.48834 4.71028 4.82610 5.02907 5.22139 5.46375 5.71073 9.77441 9.81696 23.51640 23.69126 23.87119 23.88529 23.92451 23.92808 23.94407 23.96135 24.02209 24.05003 24.06499 24.09351 24.14461 24.15587 25.83891 25.92226 26.10548 26.29051 26.59991 26.76107 35.56552 35.64890 49.91044 215.76674 215.81769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.373571 0.376697 -0.031224 -0.205209 -0.149016 -0.915523 -0.036480 0.825983 1.345745 -0.657011 -0.763449 -0.219737 -0.940506 -0.293087 -0.829548 0.485334 -0.157541 -0.141483 -0.239267 0.195769 0.201716 0.183274 0.171184 0.173268 0.204023 0.192047 0.172518 0.170004 0.164369 0.178900 0.164678 -0.00000 2.8706 2.4045 -2.5798 4.5473 -119.2621 -131.3078 -117.8595 1.2621 -8.4929 1.6420 3.5477 -8.4980 4.9503 1.2621 -8.4929 1.6420 40.7822 92.5139 -13.9747 -9.5396 7.8877 -19.7647 -0.7990 15.2618 -48.8330 22.7558 -4007.2220 -2913.2096 -1124.7835 -45.4940 -188.9541 6.7086 -52.4553 -11.9747 -9.3583 -1209.9232 -862.5840 -635.6742 54.9653 -53.2724 22.8815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 PAULAPLA 2021-11-25T00:00:00.000 0 Wavefunction pyrifenox_Z CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0591989 RMSD=3.145e-09 Dipole=1.1852836,-0.8614882,1.0264482 Quadrupole=0.808927,-6.9265608,6.1176338,-0.1297108,5.4207226,0.1456267 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6226650278 -1.2792049798 -2.7297382208 0 -4.3418318603 1.097830853 0.4111635002 0 0.5108531889 -3.1552038941 0.6359903211 0 1.5675456733 -2.3861221845 0.117836404 0 1.6794480801 3.2493996038 0.4078446598 0 2.2327202189 -0.2888092674 -0.8252112298 0 1.1915283781 -1.218978923 -0.2455355902 0 -0.1963964355 -0.6996234238 -0.088472864 0 2.3667668498 0.9660449093 0.0099765801 0 -1.0922520671 -0.6395904705 -1.1558537944 0 -0.6108005504 -0.1921192191 1.1470370812 0 3.1544380564 0.9948992307 1.1611246696 0 1.6523832971 2.1206714638 -0.3142133978 0 -2.3660102019 -0.0959984579 -1.0224714619 0 -1.8758284251 0.3591621025 1.3146953368 0 -2.7351793066 0.3993414523 0.2219399985 0 3.1977268659 2.1588852992 1.9216844196 0 2.4446344896 3.2546499048 1.50938307 0 0.9979351426 -4.4509663664 1.016182904 0 3.1858509089 -0.816580143 -0.8840360321 0 1.9283575464 -0.0209912556 -1.8412173192 0 0.0759368867 -0.2211986449 1.9840173295 0 3.7206884339 0.1178616925 1.4557633534 0 1.0257278694 2.1305611933 -1.2011642556 0 -3.0454087838 -0.0621047125 -1.8630673497 0 -2.1825392102 0.7528970824 2.2746572365 0 3.8007999936 2.2206870498 2.8195247001 0 2.4562312948 4.1742033816 2.0850960141 0 1.4048459673 -4.9811992497 0.1511190676 0 0.1278267032 -4.9831160771 1.4009209769 0 1.7572117915 -4.3658930854 1.7979622399 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6227,-1.2792,-2.7297;-4.3418,1.0978,.4112;.5109,-3.1552,.636;1.5675,-2.3861,.1178;1.6794,3.2494,.4078;2.2327,-.2888,-.8252;1.1915,-1.219,-.2455;-.1964,-.6996,-.0885;2.3668,.966,.01;-1.0923,-.6396,-1.1559;-.6108,-.1921,1.147;3.1544,.9949,1.1611;1.6524,2.1207,-.3142;-2.366,-.096,-1.0225;-1.8758,.3592,1.3147;-2.7352,.3993,.2219;3.1977,2.1589,1.9217;2.4446,3.2546,1.5094;.9979,-4.451,1.0162;3.1859,-.8166,-.884;1.9284,-.021,-1.8412;.0759,-.2212,1.984;3.7207,.1179,1.4558;1.0257,2.1306,-1.2012;-3.0454,-.0621,-1.8631;-2.1825,.7529,2.2747;3.8008,2.2207,2.8195;2.4562,4.1742,2.0851;1.4048,-4.9812,.1511;.1278,-4.9831,1.4009;1.7572,-4.3659,1.798; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF15/opt- #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 pyrifenox_Z CONF15 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 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.9651653210 31 31 31 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 -0.0333987750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417358 0.000000 4.016511 6.456578 0.000000 3.759118 6.866201 1.405905 0.000000 5.970964 6.394144 6.514339 5.644088 0.000000 3.572301 6.831993 3.649131 2.393850 3.787540 0.000000 3.076717 6.034645 2.233691 1.278926 4.542178 1.511727 0.000000 2.737499 4.545890 2.656111 2.449150 4.399989 2.571412 1.490213 0.000000 4.635071 6.721876 4.563003 3.447813 2.417522 1.513330 2.494153 3.058423 0.000000 1.762592 4.004241 3.479793 3.427416 5.025109 3.359734 2.525871 1.394799 3.987736 0.000000 4.026324 4.015729 3.209228 3.258542 4.199488 3.461896 2.498417 1.398491 3.391188 2.394855 0.000000 5.880210 7.534394 4.948501 3.877884 2.797463 2.538307 3.276120 3.957397 1.395135 5.106302 3.947940 0.000000 4.750765 6.123968 5.480952 4.528251 1.340197 2.530515 3.371998 3.379794 1.395925 3.982515 3.550529 2.387500 0.000000 2.711824 2.717427 4.515039 4.692316 5.440885 4.606996 3.810616 2.438020 4.959139 1.391310 2.792269 6.036017 4.643570 0.000000 4.540056 2.728218 4.302053 4.563538 4.670743 4.677525 3.785965 2.431131 4.479979 2.777609 1.390078 5.072605 4.266677 2.431008 0.000000 3.999080 1.762108 4.831455 5.126703 5.257977 5.123485 4.272766 2.783792 5.137698 2.382626 2.391363 5.993692 4.743537 1.389319 1.390760 0.000000 6.931926 7.762246 6.091949 5.154459 2.405432 3.803667 4.486830 4.871537 2.401664 5.975502 4.542266 1.391111 2.718232 6.686384 5.417417 6.417515 0.000000 6.923461 7.205143 6.751929 5.875712 1.341240 4.248687 4.966223 5.016420 2.737151 5.897301 4.620303 2.394071 2.288902 6.385878 5.204628 6.053162 1.392063 0.000000 5.168979 7.724527 1.435547 2.322728 7.754365 4.715822 3.474932 4.088920 5.677161 4.859343 4.554441 5.859093 6.736815 5.868389 5.611146 6.171908 7.024895 7.855744 0.000000 4.257397 7.874549 3.864616 2.467007 4.524422 1.091082 2.132353 3.476521 2.155901 4.290382 4.350836 2.732238 3.362093 5.600140 5.642463 6.144937 4.089695 4.780457 4.648287 0.000000 2.979981 6.755757 4.239005 3.092236 3.976895 1.093907 2.127038 2.836765 2.143213 3.158555 3.925083 3.398436 2.644735 4.372364 4.957432 5.116823 4.530187 4.714116 5.353046 1.769307 0.000000 4.881282 4.871385 3.258023 3.224038 4.135290 3.542323 2.685334 2.144358 3.248736 3.376168 1.083047 3.410750 3.640248 3.875275 2.143408 3.375257 3.926100 4.232910 4.435958 4.272210 4.254875 0.000000 6.191521 8.188758 4.657041 3.563146 3.882181 2.753593 3.328395 4.289114 2.154720 5.527990 4.353527 1.084733 3.379638 6.575354 5.603492 6.578737 2.157857 3.386832 5.336741 2.575635 3.755238 3.698409 0.000000 4.084145 5.698845 5.619568 4.736429 2.065928 2.729748 3.487139 3.277440 2.149732 3.487353 3.686071 3.376617 1.086037 4.061205 4.229236 4.377987 3.804020 3.259438 6.945063 3.667744 2.419419 4.071641 4.286378 0.000000 2.846426 2.863265 5.334749 5.532123 6.200595 5.383975 4.680428 3.416502 5.818679 2.156029 3.873622 6.978617 5.406728 1.081357 3.412266 2.157876 7.631113 7.246714 6.625769 6.352663 4.973984 4.956629 7.538375 4.671194 0.000000 5.621977 2.873001 5.021239 5.344947 4.963110 5.494438 4.650161 3.411592 5.086295 3.859554 2.152892 5.457275 4.824903 3.409596 1.081955 2.155008 5.572132 5.315557 6.227308 6.423411 5.868458 2.476701 5.993493 4.926690 4.304595 0.000000 7.912686 8.565247 6.670216 5.788716 3.372623 4.694736 5.294733 5.741275 3.394722 6.922917 5.299157 2.161164 3.800791 7.626107 6.160673 7.265244 1.083344 2.150520 7.457818 4.829029 5.500334 4.531609 2.507616 4.886214 8.602812 6.184791 0.000000 7.899487 7.647207 7.720402 6.906355 2.066840 5.332760 6.009803 5.959448 3.821833 6.802066 5.417694 3.383665 3.258811 7.151616 5.823641 6.683687 2.153608 1.084969 8.812648 5.852863 5.770117 4.999558 4.295209 4.125811 7.987637 5.767102 2.482635 0.000000 5.110274 8.369381 2.090115 2.600385 8.239179 4.863859 3.789082 4.577475 6.026187 5.176219 5.290555 6.308323 7.121403 6.281867 6.374652 6.789333 7.571666 8.411614 1.093187 4.646243 5.370953 5.270970 5.750274 7.249106 6.932475 7.089331 8.045381 9.416320 0.000000 5.598620 7.611530 2.018190 3.234729 8.436115 5.605601 4.243938 4.546617 6.506927 5.185740 4.854243 6.704815 7.465237 5.997997 5.706313 6.209481 7.791256 8.558046 1.090090 5.650890 6.194841 4.797765 6.239522 7.627678 6.703685 6.245242 8.209625 9.473440 1.786837 0.000000 5.974239 8.305048 2.090301 2.603515 7.741522 4.871320 3.794595 4.562538 5.656679 5.543447 4.842683 5.576370 6.822594 6.571743 5.979856 6.735940 6.683047 7.656925 1.093123 4.672445 5.670193 4.476583 4.906771 7.192618 7.415585 6.476951 6.971577 8.573466 1.793002 1.787037 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.481,1.4656,2.2777;-3.81,-2.394,-.7268;-.1669,2.9127,-1.2311;.9145,2.5775,-.3975;2.4202,-2.7572,.6651;1.8536,.9624,1.0992;.7612,1.4421,.1709;-.4017,.5396,-.0614;2.4491,-.3405,.6114;-1.4551,.4366,.8469;-.4236,-.286,-1.19;3.4379,-.3669,-.3724;1.9793,-1.5649,1.0896;-2.5086,-.4528,.6598;-1.4599,-1.1867,-1.407;-2.4886,-1.2561,-.4736;3.9104,-1.5952,-.8232;3.372,-2.7583,-.2799;.0648,4.1968,-1.8296;2.6214,1.7343,1.1714;1.4218,.8174,2.0938;.3918,-.2265,-1.9004;3.827,.5606,-.7787;1.2063,-1.5803,1.8522;-3.3166,-.5141,1.3758;-1.4626,-1.8233,-2.2818;4.6803,-1.656,-1.583;3.7187,-3.7302,-.6152;.1494,4.9719,-1.0634;-.8101,4.3854,-2.452;.965,4.1791,-2.4495; 0.3247152 0.2528986 0.1848324 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= 506 RedAO= T EigKep= 1.32D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.80D-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= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05919887425 -1646.05919887 1 1.640796198737e+03 -7.103896093571e+03 2.203101232128e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 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 4.9275 251.62 0.0050 0.000 73 77 0.43948 73 78 0.19853 73 79 0.32235 74 77 -0.21530 74 79 -0.11487 75 77 0.15433 76 77 -0.18280 -1645.87811717 2 Singlet-A 5.0025 247.84 0.0016 0.000 72 77 -0.20428 72 79 0.11892 72 80 0.11980 73 77 0.16748 74 77 0.21750 74 78 -0.19793 75 78 0.25948 76 78 0.36677 76 79 -0.21757 76 80 -0.14243 3 Singlet-A 5.1509 240.70 0.0457 0.000 73 77 0.12233 74 78 -0.10927 75 77 -0.27512 75 78 0.18787 76 77 0.48732 76 78 -0.29860 4 Singlet-A 5.2369 236.75 0.0128 0.000 73 77 0.11482 73 79 -0.33512 73 80 0.37748 73 81 -0.10237 73 82 0.17232 74 77 -0.10550 74 80 -0.16235 75 79 -0.14662 76 77 -0.10309 76 79 0.15362 76 80 -0.18847 5 Singlet-A 5.2458 236.35 0.0845 0.000 71 80 0.12023 73 80 0.12087 74 77 0.22168 74 79 0.19887 75 77 0.46579 75 78 0.13251 76 77 0.11658 76 78 -0.19801 76 79 -0.10124 76 80 0.16066 6 Singlet-A 5.2897 234.39 0.0082 0.000 74 77 -0.22236 75 77 0.12102 75 78 -0.34135 75 80 0.14979 76 77 0.35461 76 78 0.30852 76 80 0.15362 7 Singlet-A 5.3356 232.37 0.0114 0.000 71 80 0.11499 72 77 0.16116 73 77 0.12129 74 77 0.27091 74 78 0.19177 75 77 -0.10803 75 78 -0.13614 75 79 0.40617 76 78 0.17334 76 80 -0.20542 8 Singlet-A 5.3782 230.53 0.0207 0.000 74 78 -0.10333 75 77 0.20667 75 78 0.13681 75 80 -0.20522 76 77 0.18242 76 79 0.56685 9 Singlet-A 5.4342 228.16 0.0122 0.000 72 77 -0.17078 72 78 0.11313 74 77 -0.30979 74 78 0.30993 74 79 0.23243 75 78 0.31048 75 79 0.17755 76 80 0.16848 10 Singlet-A 5.4758 226.42 0.0058 0.000 73 77 -0.21191 74 77 -0.25962 74 78 -0.20128 75 77 0.23483 75 79 0.34685 75 80 0.11966 76 79 -0.11440 76 80 -0.31652 PT22569S 2021-11-25T06:03:02.000 -101.56718 -101.56484 -19.17383 -14.37534 -14.31956 -10.25740 -10.25365 -10.23504 -10.21248 -10.21105 -10.20858 -10.20848 -10.20337 -10.19880 -10.19609 -10.19489 -10.19100 -10.18911 -10.18279 -9.48193 -9.47941 -7.24646 -7.24394 -7.23680 -7.23640 -7.23432 -7.23390 -1.09609 -0.95035 -0.92493 -0.89948 -0.88199 -0.83858 -0.82292 -0.78398 -0.76843 -0.75454 -0.72523 -0.67550 -0.64071 -0.63509 -0.62752 -0.61468 -0.57094 -0.54188 -0.52390 -0.50906 -0.50047 -0.49166 -0.48556 -0.46911 -0.46563 -0.45908 -0.44865 -0.43116 -0.42525 -0.42030 -0.40915 -0.40571 -0.40117 -0.39320 -0.38835 -0.37857 -0.37396 -0.37371 -0.35850 -0.33330 -0.33284 -0.32624 -0.29907 -0.29250 -0.27522 -0.27201 -0.26483 -0.26232 -0.25866 -0.04422 -0.03960 -0.03742 -0.03281 -0.01238 -0.00716 0.00198 0.01329 0.01585 0.02049 0.02623 0.03383 0.03705 0.03904 0.04389 0.04822 0.05106 0.05763 0.06214 0.06543 0.06765 0.07213 0.07666 0.08340 0.08457 0.09180 0.09387 0.09848 0.10183 0.10449 0.10664 0.11164 0.11439 0.11898 0.12194 0.12678 0.12870 0.13073 0.13485 0.13950 0.14110 0.14607 0.14843 0.15372 0.15468 0.16062 0.16455 0.17097 0.17239 0.17695 0.17799 0.18590 0.18719 0.18763 0.19070 0.19416 0.19782 0.20353 0.20413 0.20698 0.20921 0.21196 0.21351 0.21690 0.22159 0.22720 0.22969 0.23181 0.23279 0.23426 0.23949 0.24356 0.24577 0.25473 0.25720 0.25800 0.26176 0.26272 0.26507 0.26785 0.27405 0.27529 0.27886 0.28551 0.28843 0.29478 0.29783 0.30456 0.31263 0.31357 0.31670 0.32033 0.32351 0.32878 0.33424 0.34009 0.34492 0.35288 0.35529 0.36450 0.37163 0.37282 0.37575 0.38192 0.39432 0.39687 0.42784 0.42861 0.43807 0.46176 0.46413 0.46947 0.47184 0.48502 0.48838 0.49158 0.49801 0.50669 0.51248 0.51841 0.52420 0.53500 0.54972 0.55362 0.56090 0.56804 0.57140 0.57526 0.57746 0.58399 0.59679 0.59899 0.60332 0.61025 0.62588 0.63023 0.63471 0.64344 0.64884 0.65213 0.65658 0.66184 0.67346 0.67632 0.68264 0.68456 0.68982 0.70645 0.71186 0.71605 0.72164 0.72428 0.72970 0.73481 0.74743 0.75080 0.75972 0.76304 0.77164 0.78127 0.78726 0.80238 0.80882 0.81411 0.82372 0.82454 0.84177 0.84494 0.85409 0.85761 0.86152 0.86353 0.86577 0.87261 0.88386 0.89081 0.89552 0.89834 0.90937 0.91080 0.92018 0.93016 0.93642 0.94410 0.95014 0.95951 0.96868 0.97799 0.98367 0.99486 0.99763 1.00501 1.01726 1.02965 1.03291 1.04588 1.05886 1.06507 1.07305 1.07997 1.08859 1.09019 1.10646 1.11313 1.13250 1.14267 1.16809 1.18176 1.19172 1.19952 1.20507 1.23262 1.23908 1.24243 1.26829 1.27263 1.30104 1.30922 1.32334 1.34079 1.37198 1.39228 1.41385 1.43524 1.44852 1.46172 1.46438 1.49162 1.50196 1.52258 1.52623 1.54757 1.55148 1.55943 1.56200 1.56768 1.57121 1.57751 1.58716 1.59007 1.60055 1.61391 1.61865 1.63216 1.64707 1.65283 1.66201 1.66818 1.67597 1.68593 1.69910 1.71307 1.72167 1.74486 1.75581 1.77058 1.77248 1.77484 1.78685 1.80579 1.81448 1.83727 1.85384 1.85678 1.87697 1.88565 1.89899 1.90605 1.91780 1.93535 1.93752 1.94900 1.95825 1.96387 1.97549 1.98349 1.98619 2.00693 2.01961 2.03132 2.04926 2.06140 2.08400 2.09073 2.11553 2.11798 2.13494 2.14218 2.15852 2.17769 2.19472 2.21797 2.23114 2.24234 2.27020 2.27693 2.28123 2.30564 2.31219 2.33088 2.36050 2.37772 2.39706 2.41323 2.42503 2.43284 2.43468 2.44817 2.46570 2.47953 2.48977 2.50373 2.52443 2.53828 2.55324 2.56328 2.57084 2.57578 2.58816 2.60197 2.62282 2.64352 2.66143 2.67141 2.69946 2.70602 2.71102 2.72657 2.74812 2.75134 2.76131 2.76552 2.77494 2.79088 2.79369 2.80372 2.81023 2.81763 2.83165 2.83419 2.85450 2.86355 2.87947 2.89350 2.89910 2.93074 2.93821 2.95966 2.97689 2.99141 2.99935 3.00658 3.02083 3.03352 3.04123 3.08558 3.12105 3.12845 3.14861 3.16529 3.17507 3.22472 3.25035 3.26901 3.33575 3.35237 3.35975 3.38360 3.47490 3.48451 3.51425 3.52440 3.56393 3.62699 3.64262 3.70615 3.75842 3.78143 3.79275 3.81278 3.83724 3.88577 3.95796 3.97124 4.01852 4.02826 4.08229 4.08717 4.11369 4.14724 4.25385 4.29501 4.35627 4.43744 4.48834 4.71028 4.82610 5.02907 5.22139 5.46375 5.71073 9.77441 9.81696 23.51640 23.69126 23.87119 23.88529 23.92451 23.92808 23.94407 23.96135 24.02209 24.05003 24.06499 24.09351 24.14461 24.15587 25.83891 25.92226 26.10548 26.29051 26.59991 26.76107 35.56552 35.64890 49.91044 215.76674 215.81769 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.373571 0.376697 -0.031224 -0.205209 -0.149016 -0.915523 -0.036480 0.825983 1.345745 -0.657011 -0.763449 -0.219737 -0.940506 -0.293087 -0.829548 0.485334 -0.157541 -0.141483 -0.239267 0.195769 0.201716 0.183274 0.171184 0.173268 0.204023 0.192047 0.172518 0.170004 0.164369 0.178900 0.164678 0.00000 2.8706 2.4045 -2.5798 4.5473 -119.2621 -131.3078 -117.8595 1.2621 -8.4929 1.6420 3.5477 -8.4980 4.9503 1.2621 -8.4929 1.6420 40.7822 92.5139 -13.9747 -9.5396 7.8877 -19.7647 -0.7990 15.2618 -48.8330 22.7558 -4007.2220 -2913.2096 -1124.7835 -45.4940 -188.9541 6.7086 -52.4553 -11.9747 -9.3583 -1209.9232 -862.5840 -635.6742 54.9653 -53.2724 22.8815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 PAULAPLA 2021-11-25T00:00:00.000 0 Electronic spectrum pyrifenox_Z CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0591989 RMSD=2.950e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6226650278 -1.2792049798 -2.7297382208 0 -4.3418318603 1.097830853 0.4111635002 0 0.5108531889 -3.1552038941 0.6359903211 0 1.5675456733 -2.3861221845 0.117836404 0 1.6794480801 3.2493996038 0.4078446598 0 2.2327202189 -0.2888092674 -0.8252112298 0 1.1915283781 -1.218978923 -0.2455355902 0 -0.1963964355 -0.6996234238 -0.088472864 0 2.3667668498 0.9660449093 0.0099765801 0 -1.0922520671 -0.6395904705 -1.1558537944 0 -0.6108005504 -0.1921192191 1.1470370812 0 3.1544380564 0.9948992307 1.1611246696 0 1.6523832971 2.1206714638 -0.3142133978 0 -2.3660102019 -0.0959984579 -1.0224714619 0 -1.8758284251 0.3591621025 1.3146953368 0 -2.7351793066 0.3993414523 0.2219399985 0 3.1977268659 2.1588852992 1.9216844196 0 2.4446344896 3.2546499048 1.50938307 0 0.9979351426 -4.4509663664 1.016182904 0 3.1858509089 -0.816580143 -0.8840360321 0 1.9283575464 -0.0209912556 -1.8412173192 0 0.0759368867 -0.2211986449 1.9840173295 0 3.7206884339 0.1178616925 1.4557633534 0 1.0257278694 2.1305611933 -1.2011642556 0 -3.0454087838 -0.0621047125 -1.8630673497 0 -2.1825392102 0.7528970824 2.2746572365 0 3.8007999936 2.2206870498 2.8195247001 0 2.4562312948 4.1742033816 2.0850960141 0 1.4048459673 -4.9811992497 0.1511190676 0 0.1278267032 -4.9831160771 1.4009209769 0 1.7572117915 -4.3658930854 1.7979622399 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] 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 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6227,-1.2792,-2.7297;-4.3418,1.0978,.4112;.5109,-3.1552,.636;1.5675,-2.3861,.1178;1.6794,3.2494,.4078;2.2327,-.2888,-.8252;1.1915,-1.219,-.2455;-.1964,-.6996,-.0885;2.3668,.966,.01;-1.0923,-.6396,-1.1559;-.6108,-.1921,1.147;3.1544,.9949,1.1611;1.6524,2.1207,-.3142;-2.366,-.096,-1.0225;-1.8758,.3592,1.3147;-2.7352,.3993,.2219;3.1977,2.1589,1.9217;2.4446,3.2546,1.5094;.9979,-4.451,1.0162;3.1859,-.8166,-.884;1.9284,-.021,-1.8412;.0759,-.2212,1.984;3.7207,.1179,1.4558;1.0257,2.1306,-1.2012;-3.0454,-.0621,-1.8631;-2.1825,.7529,2.2747;3.8008,2.2207,2.8195;2.4562,4.1742,2.0851;1.4048,-4.9812,.1511;.1278,-4.9831,1.4009;1.7572,-4.3659,1.798; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF15/opt- #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 pyrifenox_Z CONF15 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 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1613.9651653210 31 31 31 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 -0.0333987750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417358 0.000000 4.016511 6.456578 0.000000 3.759118 6.866201 1.405905 0.000000 5.970964 6.394144 6.514339 5.644088 0.000000 3.572301 6.831993 3.649131 2.393850 3.787540 0.000000 3.076717 6.034645 2.233691 1.278926 4.542178 1.511727 0.000000 2.737499 4.545890 2.656111 2.449150 4.399989 2.571412 1.490213 0.000000 4.635071 6.721876 4.563003 3.447813 2.417522 1.513330 2.494153 3.058423 0.000000 1.762592 4.004241 3.479793 3.427416 5.025109 3.359734 2.525871 1.394799 3.987736 0.000000 4.026324 4.015729 3.209228 3.258542 4.199488 3.461896 2.498417 1.398491 3.391188 2.394855 0.000000 5.880210 7.534394 4.948501 3.877884 2.797463 2.538307 3.276120 3.957397 1.395135 5.106302 3.947940 0.000000 4.750765 6.123968 5.480952 4.528251 1.340197 2.530515 3.371998 3.379794 1.395925 3.982515 3.550529 2.387500 0.000000 2.711824 2.717427 4.515039 4.692316 5.440885 4.606996 3.810616 2.438020 4.959139 1.391310 2.792269 6.036017 4.643570 0.000000 4.540056 2.728218 4.302053 4.563538 4.670743 4.677525 3.785965 2.431131 4.479979 2.777609 1.390078 5.072605 4.266677 2.431008 0.000000 3.999080 1.762108 4.831455 5.126703 5.257977 5.123485 4.272766 2.783792 5.137698 2.382626 2.391363 5.993692 4.743537 1.389319 1.390760 0.000000 6.931926 7.762246 6.091949 5.154459 2.405432 3.803667 4.486830 4.871537 2.401664 5.975502 4.542266 1.391111 2.718232 6.686384 5.417417 6.417515 0.000000 6.923461 7.205143 6.751929 5.875712 1.341240 4.248687 4.966223 5.016420 2.737151 5.897301 4.620303 2.394071 2.288902 6.385878 5.204628 6.053162 1.392063 0.000000 5.168979 7.724527 1.435547 2.322728 7.754365 4.715822 3.474932 4.088920 5.677161 4.859343 4.554441 5.859093 6.736815 5.868389 5.611146 6.171908 7.024895 7.855744 0.000000 4.257397 7.874549 3.864616 2.467007 4.524422 1.091082 2.132353 3.476521 2.155901 4.290382 4.350836 2.732238 3.362093 5.600140 5.642463 6.144937 4.089695 4.780457 4.648287 0.000000 2.979981 6.755757 4.239005 3.092236 3.976895 1.093907 2.127038 2.836765 2.143213 3.158555 3.925083 3.398436 2.644735 4.372364 4.957432 5.116823 4.530187 4.714116 5.353046 1.769307 0.000000 4.881282 4.871385 3.258023 3.224038 4.135290 3.542323 2.685334 2.144358 3.248736 3.376168 1.083047 3.410750 3.640248 3.875275 2.143408 3.375257 3.926100 4.232910 4.435958 4.272210 4.254875 0.000000 6.191521 8.188758 4.657041 3.563146 3.882181 2.753593 3.328395 4.289114 2.154720 5.527990 4.353527 1.084733 3.379638 6.575354 5.603492 6.578737 2.157857 3.386832 5.336741 2.575635 3.755238 3.698409 0.000000 4.084145 5.698845 5.619568 4.736429 2.065928 2.729748 3.487139 3.277440 2.149732 3.487353 3.686071 3.376617 1.086037 4.061205 4.229236 4.377987 3.804020 3.259438 6.945063 3.667744 2.419419 4.071641 4.286378 0.000000 2.846426 2.863265 5.334749 5.532123 6.200595 5.383975 4.680428 3.416502 5.818679 2.156029 3.873622 6.978617 5.406728 1.081357 3.412266 2.157876 7.631113 7.246714 6.625769 6.352663 4.973984 4.956629 7.538375 4.671194 0.000000 5.621977 2.873001 5.021239 5.344947 4.963110 5.494438 4.650161 3.411592 5.086295 3.859554 2.152892 5.457275 4.824903 3.409596 1.081955 2.155008 5.572132 5.315557 6.227308 6.423411 5.868458 2.476701 5.993493 4.926690 4.304595 0.000000 7.912686 8.565247 6.670216 5.788716 3.372623 4.694736 5.294733 5.741275 3.394722 6.922917 5.299157 2.161164 3.800791 7.626107 6.160673 7.265244 1.083344 2.150520 7.457818 4.829029 5.500334 4.531609 2.507616 4.886214 8.602812 6.184791 0.000000 7.899487 7.647207 7.720402 6.906355 2.066840 5.332760 6.009803 5.959448 3.821833 6.802066 5.417694 3.383665 3.258811 7.151616 5.823641 6.683687 2.153608 1.084969 8.812648 5.852863 5.770117 4.999558 4.295209 4.125811 7.987637 5.767102 2.482635 0.000000 5.110274 8.369381 2.090115 2.600385 8.239179 4.863859 3.789082 4.577475 6.026187 5.176219 5.290555 6.308323 7.121403 6.281867 6.374652 6.789333 7.571666 8.411614 1.093187 4.646243 5.370953 5.270970 5.750274 7.249106 6.932475 7.089331 8.045381 9.416320 0.000000 5.598620 7.611530 2.018190 3.234729 8.436115 5.605601 4.243938 4.546617 6.506927 5.185740 4.854243 6.704815 7.465237 5.997997 5.706313 6.209481 7.791256 8.558046 1.090090 5.650890 6.194841 4.797765 6.239522 7.627678 6.703685 6.245242 8.209625 9.473440 1.786837 0.000000 5.974239 8.305048 2.090301 2.603515 7.741522 4.871320 3.794595 4.562538 5.656679 5.543447 4.842683 5.576370 6.822594 6.571743 5.979856 6.735940 6.683047 7.656925 1.093123 4.672445 5.670193 4.476583 4.906771 7.192618 7.415585 6.476951 6.971577 8.573466 1.793002 1.787037 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.481,1.4656,2.2777;-3.81,-2.394,-.7268;-.1669,2.9127,-1.2311;.9145,2.5775,-.3975;2.4202,-2.7572,.6651;1.8536,.9624,1.0992;.7612,1.4421,.1709;-.4017,.5396,-.0614;2.4491,-.3405,.6114;-1.4551,.4366,.8469;-.4236,-.286,-1.19;3.4379,-.3669,-.3724;1.9793,-1.5649,1.0896;-2.5086,-.4528,.6598;-1.4599,-1.1867,-1.407;-2.4886,-1.2561,-.4736;3.9104,-1.5952,-.8232;3.372,-2.7583,-.2799;.0648,4.1968,-1.8296;2.6214,1.7343,1.1714;1.4218,.8174,2.0938;.3918,-.2265,-1.9004;3.827,.5606,-.7787;1.2063,-1.5803,1.8522;-3.3166,-.5141,1.3758;-1.4626,-1.8233,-2.2818;4.6803,-1.656,-1.583;3.7187,-3.7302,-.6152;.1494,4.9719,-1.0634;-.8101,4.3854,-2.452;.965,4.1791,-2.4495; 0.3247152 0.2528986 0.1848324 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= 865 RedAO= T EigKep= 1.11D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.11D-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= 973 973 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06270062747 -1646.11871811944 -0.056017491973 -1646.11868533699 0.000032782455 -1646.11906609159 -0.000380754600 -1646.11909861107 -0.000032519482 -1646.11910144108 -0.000002830014 -1646.11910169631 -0.000000255226 -1646.11910171347 -0.000000017158 -1646.11910171460 -0.000000001134 -1646.11910171458 0.000000000022 -1646.11910171445 0.000000000133 -1646.11910171477 -0.000000000328 -1646.11910171 12 1.640529004774e+03 -7.103988438824e+03 2.203400868503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 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. PT23914.700S 2021-11-25T06:19:42.000 -101.56498 -101.56272 -19.17337 -14.37374 -14.31844 -10.25507 -10.25138 -10.23252 -10.21047 -10.20888 -10.20676 -10.20663 -10.20124 -10.19689 -10.19418 -10.19316 -10.18930 -10.18719 -10.18104 -9.47988 -9.47746 -7.24369 -7.24126 -7.23514 -7.23472 -7.23275 -7.23234 -1.09212 -0.94752 -0.92172 -0.89618 -0.87862 -0.83597 -0.82077 -0.78193 -0.76612 -0.75231 -0.72312 -0.67366 -0.63866 -0.63340 -0.62540 -0.61287 -0.56901 -0.53976 -0.52242 -0.50672 -0.49846 -0.48963 -0.48416 -0.46790 -0.46388 -0.45791 -0.44657 -0.42971 -0.42363 -0.41925 -0.40768 -0.40444 -0.39998 -0.39189 -0.38667 -0.37726 -0.37329 -0.37224 -0.35731 -0.33276 -0.33179 -0.32527 -0.29801 -0.29170 -0.27442 -0.27143 -0.26402 -0.26137 -0.25763 -0.04438 -0.04001 -0.03742 -0.03273 -0.01398 -0.00682 0.00118 0.01243 0.01429 0.01922 0.02409 0.03242 0.03544 0.03774 0.04233 0.04655 0.04891 0.05580 0.06044 0.06362 0.06614 0.07008 0.07491 0.08081 0.08159 0.09012 0.09251 0.09613 0.09961 0.10262 0.10515 0.10981 0.11246 0.11667 0.11944 0.12429 0.12586 0.12922 0.13177 0.13619 0.13724 0.14157 0.14503 0.14891 0.14987 0.15674 0.15961 0.16651 0.16815 0.17191 0.17555 0.18065 0.18203 0.18224 0.18501 0.18893 0.19281 0.19577 0.19681 0.20028 0.20130 0.20418 0.20484 0.20877 0.21128 0.21722 0.21985 0.22334 0.22574 0.22645 0.23095 0.23240 0.23671 0.24382 0.24794 0.24892 0.25331 0.25401 0.25713 0.25813 0.26020 0.26266 0.26689 0.27545 0.27573 0.28126 0.28579 0.28931 0.29346 0.29918 0.30096 0.30394 0.30654 0.30961 0.31550 0.31635 0.31964 0.32249 0.33266 0.33404 0.33887 0.34376 0.34544 0.34957 0.35307 0.36186 0.36596 0.36944 0.37008 0.37387 0.37670 0.38244 0.38844 0.39427 0.39955 0.40770 0.41356 0.41862 0.42266 0.42598 0.42999 0.43258 0.43518 0.43962 0.45086 0.45469 0.45624 0.46121 0.46280 0.46652 0.47202 0.47849 0.48204 0.48650 0.48846 0.49449 0.50248 0.50521 0.50662 0.51069 0.51985 0.52330 0.52764 0.53299 0.53936 0.54469 0.55079 0.55611 0.55734 0.56089 0.56494 0.56584 0.56988 0.57354 0.57992 0.58379 0.58890 0.58911 0.59230 0.59550 0.60460 0.60634 0.60859 0.61013 0.61519 0.61743 0.62624 0.62978 0.63153 0.64248 0.64456 0.64544 0.65334 0.65723 0.66466 0.67111 0.67311 0.67728 0.68011 0.68507 0.68915 0.69310 0.69957 0.70238 0.70577 0.70878 0.71679 0.72847 0.73213 0.73843 0.74219 0.75404 0.75691 0.75975 0.76560 0.77525 0.77740 0.78235 0.78944 0.79233 0.80022 0.80345 0.81298 0.81792 0.82622 0.83370 0.83916 0.84587 0.85280 0.86133 0.86977 0.87437 0.87719 0.88256 0.89039 0.89556 0.90582 0.91541 0.92473 0.92897 0.93386 0.93983 0.95019 0.95904 0.95951 0.96615 0.97429 0.98063 0.99234 0.99362 1.00326 1.01247 1.02296 1.02892 1.03629 1.04140 1.05077 1.05416 1.06381 1.07493 1.07643 1.08106 1.09156 1.09376 1.10040 1.10438 1.10898 1.11204 1.12156 1.12727 1.12977 1.13543 1.13781 1.14727 1.14971 1.15899 1.16492 1.16924 1.17033 1.18071 1.18248 1.18933 1.19348 1.19906 1.20278 1.20645 1.21112 1.21655 1.21975 1.23068 1.23427 1.24009 1.24605 1.24816 1.25132 1.26163 1.26340 1.26848 1.27122 1.27627 1.27994 1.28299 1.28901 1.29580 1.30182 1.30674 1.31045 1.31436 1.32681 1.33003 1.33571 1.33862 1.34236 1.34942 1.35295 1.35952 1.36384 1.36501 1.37215 1.38064 1.39008 1.39206 1.40189 1.40769 1.40984 1.41633 1.42424 1.42945 1.43595 1.45027 1.45276 1.46571 1.46960 1.47143 1.47386 1.48357 1.48527 1.48978 1.49741 1.50767 1.51889 1.52566 1.52734 1.54558 1.55027 1.55887 1.57335 1.57978 1.58814 1.60502 1.60882 1.61982 1.62983 1.64351 1.65086 1.66383 1.66608 1.68016 1.68889 1.69666 1.70326 1.71183 1.71658 1.72169 1.73433 1.75339 1.77484 1.77768 1.79273 1.80056 1.80937 1.81684 1.83183 1.85073 1.86764 1.87542 1.88878 1.90560 1.91692 1.91972 1.92704 1.93780 1.94589 1.95898 1.96632 1.98296 1.98660 1.99420 2.00013 2.01439 2.02435 2.02899 2.03066 2.04900 2.05908 2.06252 2.06431 2.08130 2.09099 2.09615 2.10351 2.11640 2.12229 2.13274 2.14076 2.15330 2.16184 2.16604 2.17148 2.17421 2.18518 2.20074 2.20654 2.20895 2.21456 2.22783 2.24342 2.24631 2.25779 2.26554 2.28462 2.29079 2.31127 2.32331 2.33082 2.34283 2.36915 2.38546 2.39934 2.40274 2.41578 2.42857 2.43650 2.44737 2.46327 2.47548 2.50316 2.51837 2.52639 2.52970 2.54544 2.55625 2.58134 2.58618 2.59703 2.60509 2.61621 2.63372 2.64181 2.66011 2.67882 2.68969 2.69897 2.70772 2.73473 2.73892 2.74540 2.76513 2.77124 2.78473 2.79663 2.80765 2.81373 2.82197 2.82685 2.83152 2.84442 2.85152 2.85515 2.86233 2.86645 2.87551 2.88530 2.89265 2.89973 2.91241 2.91953 2.92841 2.93210 2.94062 2.95233 2.95879 2.96391 2.96827 2.97270 2.98929 2.99336 3.00134 3.01971 3.03825 3.04145 3.04752 3.07480 3.08801 3.09177 3.10912 3.11752 3.12858 3.14114 3.15087 3.16219 3.16316 3.17659 3.18974 3.19827 3.20319 3.21933 3.22564 3.24238 3.24754 3.25559 3.27018 3.27142 3.28748 3.29659 3.30608 3.31403 3.32162 3.32564 3.33832 3.34650 3.35613 3.36020 3.36912 3.38146 3.39192 3.40239 3.40863 3.41920 3.43219 3.44184 3.44895 3.45991 3.47036 3.48938 3.49433 3.50600 3.50990 3.52524 3.52926 3.54439 3.55422 3.56887 3.57346 3.58667 3.59565 3.60335 3.62125 3.62247 3.63669 3.64401 3.64445 3.66014 3.66888 3.69022 3.69942 3.70570 3.72196 3.73102 3.74410 3.75372 3.76512 3.78094 3.79890 3.80164 3.81661 3.84588 3.84776 3.85331 3.87973 3.89126 3.92201 3.94907 3.95374 3.97263 3.99156 4.01095 4.03925 4.05119 4.06468 4.10048 4.11975 4.13203 4.13965 4.14529 4.17497 4.18251 4.19430 4.21352 4.22510 4.22911 4.23480 4.24341 4.24886 4.25206 4.26644 4.27169 4.28012 4.28546 4.28892 4.30125 4.31675 4.33042 4.33809 4.35473 4.36207 4.36631 4.37282 4.38860 4.40169 4.42511 4.43969 4.44895 4.44962 4.46392 4.47086 4.48424 4.49250 4.50085 4.50518 4.51282 4.52413 4.55089 4.57001 4.57229 4.58512 4.58780 4.61215 4.61975 4.66685 4.68578 4.69774 4.70682 4.72468 4.74381 4.75546 4.78034 4.79793 4.82317 4.84508 4.87753 4.88752 4.93798 4.94212 4.98646 5.00999 5.08017 5.09748 5.12360 5.14485 5.15115 5.16646 5.18906 5.20391 5.20955 5.23130 5.25298 5.26521 5.27624 5.28253 5.29537 5.34101 5.38231 5.41834 5.43354 5.47628 5.51483 5.55774 5.58473 5.65863 5.67197 5.72206 5.76904 5.80289 5.81078 5.81632 5.83320 5.83969 5.86612 5.89310 5.89488 5.92502 5.93346 5.98882 6.00846 6.04807 6.07005 6.13299 6.14976 6.30264 6.45442 6.54245 6.88016 6.95477 7.08779 7.09889 7.12222 7.13573 7.14472 7.16700 7.18742 7.19895 7.21423 7.23387 7.25979 7.27556 7.28524 7.29360 7.30520 7.32521 7.34987 7.36015 7.37518 7.38673 7.40080 7.40608 7.42055 7.43277 7.44187 7.46569 7.48019 7.48756 7.52188 7.55017 7.55521 7.57629 7.59195 7.61575 7.62044 7.63329 7.67938 7.71395 7.77335 7.82396 7.84352 7.84699 7.85499 7.87517 7.91151 7.93460 7.95271 7.95590 7.96704 7.97547 7.98238 7.99747 8.01197 8.09234 8.14393 8.15224 8.16538 8.26154 8.27949 8.32010 8.33018 8.39682 8.40124 8.41843 8.42400 8.45473 8.61464 8.73718 8.86281 9.35133 10.02949 10.08631 10.29983 10.39350 10.44319 10.50556 10.62243 10.69399 11.13878 11.14406 11.23211 11.46577 14.41322 14.48920 14.50320 14.85331 15.13620 24.01364 24.26959 24.30569 24.51710 24.89949 24.92005 24.95551 25.09108 25.20513 25.35895 25.39226 25.41271 25.67946 25.77685 26.03278 26.20834 27.04633 27.25188 28.13487 28.47838 36.27784 36.29901 50.23956 216.03923 216.10912 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.620393 -0.414673 -0.391038 -0.716060 -1.024172 -0.388003 0.819056 1.336300 1.108294 0.479078 -0.261794 -0.182489 -0.432848 -1.168187 -1.087816 1.252913 -0.197599 0.063881 -0.129645 0.154446 0.153596 0.170285 0.159890 0.179593 0.171805 0.172411 0.156559 0.163029 0.158252 0.156311 0.159019 -0.00000 2.7661 2.3264 -2.5267 4.4099 -119.0823 -131.2426 -117.6680 0.9312 -8.1331 1.5391 3.5820 -8.5783 4.9963 0.9312 -8.1331 1.5391 39.8190 89.0382 -13.5245 -9.8514 8.7207 -19.0655 -1.1771 14.7806 -47.2693 22.6962 -4003.3155 -2920.4115 -1124.0933 -46.9473 -184.3566 3.8433 -48.6312 -10.7053 -9.1496 -1209.3145 -861.0186 -637.4187 53.2876 -51.3356 22.6075 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 PAULAPLA 2021-11-25T00:00:00.000 0 Single Point pyrifenox_Z CONF15water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1191017 RMSD=5.593e-09 Dipole=1.1407946,-0.837379,1.003786 Quadrupole=0.7673108,-6.8021336,6.0348227,0.1714987,5.2404045,0.0723889 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6226650278 -1.2792049798 -2.7297382208 0 -4.3418318603 1.097830853 0.4111635002 0 0.5108531889 -3.1552038941 0.6359903211 0 1.5675456733 -2.3861221845 0.117836404 0 1.6794480801 3.2493996038 0.4078446598 0 2.2327202189 -0.2888092674 -0.8252112298 0 1.1915283781 -1.218978923 -0.2455355902 0 -0.1963964355 -0.6996234238 -0.088472864 0 2.3667668498 0.9660449093 0.0099765801 0 -1.0922520671 -0.6395904705 -1.1558537944 0 -0.6108005504 -0.1921192191 1.1470370812 0 3.1544380564 0.9948992307 1.1611246696 0 1.6523832971 2.1206714638 -0.3142133978 0 -2.3660102019 -0.0959984579 -1.0224714619 0 -1.8758284251 0.3591621025 1.3146953368 0 -2.7351793066 0.3993414523 0.2219399985 0 3.1977268659 2.1588852992 1.9216844196 0 2.4446344896 3.2546499048 1.50938307 0 0.9979351426 -4.4509663664 1.016182904 0 3.1858509089 -0.816580143 -0.8840360321 0 1.9283575464 -0.0209912556 -1.8412173192 0 0.0759368867 -0.2211986449 1.9840173295 0 3.7206884339 0.1178616925 1.4557633534 0 1.0257278694 2.1305611933 -1.2011642556 0 -3.0454087838 -0.0621047125 -1.8630673497 0 -2.1825392102 0.7528970824 2.2746572365 0 3.8007999936 2.2206870498 2.8195247001 0 2.4562312948 4.1742033816 2.0850960141 0 1.4048459673 -4.9811992497 0.1511190676 0 0.1278267032 -4.9831160771 1.4009209769 0 1.7572117915 -4.3658930854 1.7979622399