Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization vinclozolin CONF3 gas EM64L-G16RevC.01 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 73 73 466 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C12H9Cl2NO3)] C1[X(C12H9Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 277.03929999999986 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3919,-1.8737,-1.7614;3.1327,2.4355,1.4186;-2.9336,-1.3312,.5899;-1.7761,1.8839,-.0769;-1.0566,-2.5389,.7094;-1.021,-.2752,.2342;-3.3052,.02,.2951;-1.9683,.7175,.1133;-4.0721,.6027,1.472;-1.6144,-1.5067,.5295;.3745,-.0961,.1051;-4.1364,.0069,-.9615;.9897,.9584,.7636;1.1034,-.972,-.6866;2.4699,-.7844,-.7965;2.3555,1.1257,.6137;-4.1436,.9313,-1.9095;3.1143,.2623,-.158;-3.4935,.5428,2.3946;-4.3047,1.6465,1.2721;-5.0076,.0636,1.6171;-4.8053,-.8448,-1.0304;.4255,1.6397,1.3822;.6254,-1.7909,-1.2029;-4.8104,.8346,-2.7546;-3.5104,1.8071,-1.8893;4.1811,.4003,-.258; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4711084/Gau-14659.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4711084/" chk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/gas/CONF3/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 vinclozolin CONF3 gas 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7227 1.7227 1.4321 1.3322 1.1973 1.187 1.3775 1.3985 1.4129 1.5188 1.5208 1.5067 1.0906 1.088 1.0894 1.3871 1.3876 1.3241 1.0852 1.3841 1.0795 1.3837 1.0796 1.3851 1.3845 1.0809 1.081 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.8309 111.1815 125.444 123.3658 103.2707 109.4525 107.8518 111.1359 112.9416 111.7525 127.2704 127.4206 105.3025 111.4742 109.4601 110.277 108.754 108.4097 108.3968 124.9601 108.285 126.7525 119.4127 119.403 121.1824 126.4421 113.5697 119.9425 118.5637 121.3313 120.1049 118.5894 121.2707 120.1377 119.1644 119.1471 121.687 119.1113 119.1665 121.7205 120.0483 123.3063 116.6443 118.2457 120.882 120.8722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 27 -3.3479 -121.7856 116.4342 -178.6266 1.9103 176.5263 -2.5922 -2.4242 178.4573 0.5747 -178.8762 179.5509 0.1001 46.7792 -132.7139 -132.049 48.4579 -175.6371 3.4797 -58.3778 120.7389 68.141 -112.7422 56.4099 176.7691 -64.0629 -57.0149 63.3443 -177.4877 175.8138 -63.8269 55.341 -144.7635 37.7186 -31.2979 151.1842 94.8919 -82.626 -179.3362 0.6855 0.1476 -179.8308 -179.728 -0.2652 0.7882 -179.749 -177.7807 1.8123 -0.4062 179.1867 179.6866 -0.7904 -0.3348 179.1882 179.3216 -1.1299 -0.1475 179.401 -179.9361 -0.0546 0.5153 -179.6032 179.9894 0.108 0.4667 -179.4147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 484 A 466 A 754 484 1521.0900024286 27 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= 466 RedAO= T EigKep= 1.24D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 7.73D-07 NBFU= 465 Berny optimization. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00485 0.00693 0.01021 0.01745 0.01763 0.01903 0.02107 0.02263 0.02273 0.02287 0.02290 0.02296 0.02297 0.02298 0.02309 0.02978 0.03073 0.03192 0.05060 0.05770 0.05898 0.06105 0.07407 0.10057 0.14578 0.15703 0.15790 0.16000 0.16000 0.16005 0.16015 0.16030 0.16091 0.16182 0.19398 0.20659 0.22918 0.23293 0.23516 0.24592 0.24971 0.25000 0.25047 0.25123 0.25987 0.28854 0.29697 0.30411 0.30638 0.32480 0.33294 0.34770 0.34919 0.35070 0.35380 0.35899 0.35945 0.36001 0.36119 0.36220 0.36708 0.42700 0.43870 0.44555 0.45068 0.47792 0.48169 0.48274 0.48356 0.51858 0.54223 0.61495 1.06309 1.12500 -1.74236198e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.31369 3.31441 2.76140 2.54690 2.27744 2.25649 2.62721 2.67484 2.69691 2.88464 2.88501 2.85692 2.06425 2.06115 2.06217 2.63550 2.63560 2.51040 2.05351 2.62627 2.03943 2.62546 2.03979 2.62928 2.62807 2.04782 2.04771 2.04232 1.94316 1.93878 2.18528 2.15911 1.80149 1.89455 1.87418 1.94523 1.97540 1.96269 2.22286 2.21370 1.84661 1.92933 1.90377 1.91433 1.90812 1.90003 1.90814 2.17831 1.89274 2.21210 2.07963 2.08535 2.11816 2.20360 1.96649 2.11282 2.06532 2.11257 2.10512 2.06508 2.11198 2.10592 2.07760 2.07579 2.12978 2.07710 2.07659 2.12947 2.10009 2.13541 2.04759 2.05848 2.11220 2.11250 -0.05681 -2.12269 2.03441 -3.11416 0.03571 3.09635 -0.03871 -0.03973 3.10839 0.00373 -3.12939 3.13991 0.00680 0.71249 -2.41911 -2.42292 0.72866 -3.07916 0.05595 -1.04895 2.08616 1.18384 -1.96423 0.96134 3.05987 -1.13391 -1.01117 1.08735 -3.10643 3.03240 -1.15226 0.93714 -2.38621 0.78067 -0.40968 2.75720 1.81400 -1.30230 -3.12685 -0.00505 0.00455 3.12635 3.13685 -0.02597 0.00548 3.12584 -3.11377 0.01284 0.00058 3.12719 3.13727 -0.01022 0.01539 -3.13210 3.13678 -0.01047 0.01634 -3.13091 3.14106 -0.00062 0.00512 -3.13655 3.14120 -0.00031 0.00550 -3.13601 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00005 -0.00001 -0.00002 -0.00001 -0.00007 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00004 0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00005 0.00005 0.00002 0.00009 0.00002 0.00009 -0.00009 -0.00009 -0.00009 -0.00008 0.00040 0.00035 0.00040 0.00035 0.00001 -0.00006 -0.00001 -0.00007 0.00002 -0.00005 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00004 0.00003 -0.00003 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00005 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00007 0.00001 0.00000 -0.00000 -0.00003 -0.00007 -0.00000 -0.00005 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00004 -0.00003 -0.00002 -0.00003 -0.00001 0.00009 -0.00000 -0.00003 0.00000 0.00003 0.00003 0.00002 0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00000 0.00004 -0.00004 0.00005 -0.00002 0.00006 -0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00002 0.00002 -0.00007 -0.00004 0.00000 0.00003 0.00003 -0.00006 -0.00009 0.00001 -0.00002 0.00004 0.00004 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00011 0.00006 0.00009 0.00001 0.00004 0.00008 0.00011 -0.00001 -0.00000 -0.00003 0.00005 0.00006 0.00003 -0.00007 -0.00006 -0.00009 -0.00007 0.00000 -0.00009 -0.00001 -0.00002 0.00005 0.00001 0.00004 -0.00006 -0.00003 -0.00001 0.00002 0.00006 0.00009 0.00008 -0.00004 0.00000 -0.00012 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00004 0.00004 0.00010 0.00007 -0.00001 -0.00002 -0.00004 -0.00014 0.00002 -0.00006 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00005 -0.00000 -0.00003 -0.00004 -0.00004 -0.00002 0.00010 0.00002 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00004 -0.00004 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00004 -0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00007 -0.00001 0.00001 0.00007 0.00007 -0.00004 0.00000 0.00003 0.00007 -0.00005 -0.00005 -0.00011 -0.00011 0.00037 0.00038 0.00044 0.00046 0.00008 0.00004 0.00001 -0.00003 0.00010 0.00006 -0.00003 -0.00002 -0.00004 0.00004 0.00005 0.00003 -0.00010 -0.00009 -0.00011 -0.00004 0.00002 -0.00005 0.00001 0.00002 0.00009 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00004 0.00006 -0.00004 -0.00001 -0.00011 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 3.31373 3.31446 2.76151 2.54696 2.27744 2.25648 2.62717 2.67470 2.69693 2.88458 2.88500 2.85691 2.06425 2.06115 2.06216 2.63548 2.63560 2.51040 2.05350 2.62625 2.03943 2.62544 2.03978 2.62927 2.62807 2.04782 2.04770 2.04231 1.94313 1.93884 2.18523 2.15911 1.80145 1.89452 1.87414 1.94521 1.97550 1.96270 2.22281 2.21372 1.84663 1.92935 1.90379 1.91436 1.90811 1.90001 1.90810 2.17827 1.89273 2.21215 2.07961 2.08536 2.11817 2.20364 1.96649 2.11278 2.06531 2.11258 2.10513 2.06506 2.11199 2.10594 2.07758 2.07577 2.12982 2.07708 2.07658 2.12951 2.10009 2.13542 2.04758 2.05844 2.11223 2.11252 -0.05687 -2.12270 2.03442 -3.11408 0.03579 3.09632 -0.03871 -0.03970 3.10846 0.00368 -3.12944 3.13979 0.00668 0.71286 -2.41872 -2.42248 0.72912 -3.07908 0.05599 -1.04895 2.08612 1.18394 -1.96417 0.96131 3.05985 -1.13395 -1.01114 1.08740 -3.10640 3.03230 -1.15235 0.93704 -2.38625 0.78070 -0.40973 2.75721 1.81403 -1.30221 -3.12687 -0.00506 0.00452 3.12633 3.13687 -0.02595 0.00551 3.12588 -3.11371 0.01280 0.00057 3.12708 3.13729 -0.01020 0.01539 -3.13210 3.13678 -0.01048 0.01633 -3.13093 3.14104 -0.00063 0.00511 -3.13655 3.14121 -0.00031 0.00551 -3.13601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001449 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.306651e-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 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7535 1.7539 1.4613 1.3478 1.2052 1.1941 1.3903 1.4155 1.4271 1.5265 1.5267 1.5118 1.0924 1.0907 1.0913 1.3946 1.3947 1.3284 1.0867 1.3898 1.0792 1.3893 1.0794 1.3914 1.3907 1.0837 1.0836 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.3352 111.0842 125.2072 123.7079 103.2176 108.55 107.3826 111.4536 113.182 112.4537 127.3603 126.8356 105.8029 110.5426 109.0778 109.6831 109.3271 108.8635 109.3285 124.8079 108.446 126.7442 119.1541 119.482 121.3614 126.257 112.6716 121.0555 118.3344 121.0415 120.6142 118.3204 121.0078 120.6605 119.0377 118.9339 122.0275 119.0093 118.9801 122.0098 120.3265 122.35 117.3183 117.9425 121.0203 121.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 -3.2547 -121.6209 116.563 -178.428 2.0463 177.4079 -2.2181 -2.2766 178.0974 0.2134 -179.3006 179.9035 0.3895 40.8228 -138.6045 -138.8233 41.7494 -176.4227 3.2059 -60.1007 119.5279 67.8293 -112.5421 55.081 175.3178 -64.9683 -57.936 62.3008 -177.9853 173.7436 -66.0196 53.6943 -136.7199 44.7291 -23.4731 157.9759 103.9347 -74.6163 -179.1553 -0.2895 0.2609 179.1266 179.7283 -1.4881 0.314 179.0976 -178.406 0.7356 0.0332 179.1748 179.7524 -0.5854 0.8816 -179.4561 179.7244 -0.6001 0.9364 -179.3881 179.9694 -0.0353 0.2935 -179.7112 179.9777 -0.0176 0.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0303729285 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.03929999999986 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3.381445 2.709866 0.000000 5.612502 2.854843 4.620745 2.517605 4.608122 2.665885 4.200413 2.801064 4.642235 3.924711 2.159171 5.329039 1.079221 3.412022 3.858981 2.150298 5.532802 3.407000 4.277360 4.688727 5.703087 6.258341 0.000000 2.855719 5.613550 4.012963 4.638725 2.521807 2.672169 4.643830 3.913507 5.943077 2.794388 2.159026 5.215094 3.411963 1.079410 2.150553 3.859640 5.581674 3.407895 5.910084 6.552128 6.587948 5.709100 4.307903 0.000000 8.754035 8.998036 4.403658 4.176996 6.090721 4.927846 3.508870 4.032081 4.377170 5.122732 5.959356 2.095914 6.691806 6.538192 7.707907 7.830618 1.083661 8.309839 5.389770 4.263675 4.518085 2.436197 6.576402 6.313243 0.000000 7.742400 7.246380 3.992876 2.472190 5.505373 3.755673 2.818809 2.682196 3.733711 4.412583 4.614401 2.116480 5.097127 5.407342 6.473977 6.216398 1.083602 6.850974 4.566285 3.459438 4.309705 3.082856 4.892141 5.466854 1.851034 0.000000 2.862093 2.863088 7.431911 6.165682 6.143281 5.297150 7.561533 6.198055 8.480672 6.201309 3.870048 8.398915 3.411149 3.411280 2.157251 2.156852 8.439640 1.080750 8.159842 8.731987 9.433934 9.215954 4.299171 4.299835 9.286193 7.813878 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5938,-2.4871,.5788;-3.209,2.8569,-.2471;2.8962,-1.0591,-.9611;1.6564,1.7068,.8217;1.0244,-2.152,-1.5789;.9328,-.1963,-.3068;3.235,.1176,-.1636;1.8704,.6905,.2103;4.0264,1.0861,-1.0391;1.5627,-1.2476,-1.0149;-.4817,-.0761,-.1603;4.0278,-.36,1.0317;-1.0722,1.1821,-.2756;-1.2432,-1.2137,.1065;-2.6174,-1.0681,.2503;-2.4487,1.2821,-.1122;3.8787,.0479,2.2872;-3.2429,.1705,.1481;3.4689,1.3245,-1.9477;4.212,2.0031,-.4784;4.9796,.6343,-1.3183;4.7896,-1.0877,.7655;-.4763,2.061,-.4684;-.782,-2.1868,.1803;4.5198,-.3421,3.069;3.135,.782,2.5739;-4.3128,.2657,.2674; 0.5187067 0.2075893 0.1688250 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 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= 466 RedAO= T EigKep= 1.34D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 8.51D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 9.89445293e-01 4.45151443e-01 4.18122799e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007955531 -0.009205803 -0.008308750 0.006864811 0.011334289 0.007003674 -0.012353337 -0.011557078 0.004235606 0.001524662 0.013786546 -0.002759800 0.007183182 -0.013379571 0.002087620 0.003315613 0.000967133 -0.000573400 -0.005638216 0.009114285 -0.001802674 -0.003193141 -0.001713124 0.000962608 -0.003265009 0.001742516 0.004551247 0.002626519 -0.000269766 -0.000291148 0.004060460 0.000899079 -0.000910608 -0.002666196 -0.001799965 -0.001679637 -0.003260024 0.003086442 0.004002890 -0.002725080 -0.004135027 -0.003031411 -0.003429692 0.004078176 0.003281325 -0.002833255 -0.004687378 -0.002955790 0.000069856 0.003023719 -0.003783058 0.005364215 0.000589854 -0.000412682 0.001833520 -0.000904031 0.000604920 0.000555030 0.001817630 -0.001123628 -0.000858070 -0.001764789 -0.000616595 0.000141755 -0.001550902 0.001560279 -0.001319917 0.000179367 -0.000618337 -0.001030619 -0.000435877 0.000826275 -0.001440113 -0.000339184 -0.001601667 0.002003504 0.001046906 0.001447030 0.000514011 0.000076553 -0.000094289 0.013786546 0.004490554 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1663.81377467694 -1663.81378028613 -0.000005609184 -1663.81378020611 0.000000080014 -1663.81378037861 -0.000000172497 -1663.81378038112 -0.000000002513 -1663.81378038276 -0.000000001638 -1663.81378038285 -0.000000000084 -1663.81378038296 -0.000000000116 -1663.81378038281 0.000000000152 -1663.81378038286 -0.000000000051 -1663.81378038289 -0.000000000027 -1663.81378038 11 1.658733019943e+03 -6.942295252059e+03 2.109169761721e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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) PT16475.700S 2023-01-13T04:06:57.000 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.399925 0.407244 0.016396 -0.265177 -0.295017 0.271009 -0.025107 -0.200223 -0.363799 0.259715 -1.455004 0.003636 -0.290198 -0.340146 0.757913 0.967775 -0.309268 -0.998180 0.162453 0.186643 0.169620 0.153022 0.151432 0.157747 0.144345 0.160239 0.173005 -0.00000 -101.57056 -101.56982 -19.20265 -19.14860 -19.13900 -14.41169 -10.36271 -10.32661 -10.29021 -10.26590 -10.26563 -10.26350 -10.21432 -10.21314 -10.21268 -10.21149 -10.20072 -10.19686 -9.48511 -9.48437 -7.24984 -7.24911 -7.23989 -7.23951 -7.23915 -7.23876 -1.16334 -1.09811 -1.07107 -0.99698 -0.92756 -0.89167 -0.85335 -0.84775 -0.78630 -0.77694 -0.76371 -0.71047 -0.69246 -0.66541 -0.62628 -0.61637 -0.60595 -0.56170 -0.54045 -0.53585 -0.51890 -0.49386 -0.49353 -0.48072 -0.47407 -0.47180 -0.46155 -0.45088 -0.44502 -0.43719 -0.43214 -0.42702 -0.41813 -0.41606 -0.40643 -0.39233 -0.38022 -0.36098 -0.33909 -0.33739 -0.33220 -0.33032 -0.32090 -0.31253 -0.29447 -0.27461 -0.26976 -0.06173 -0.04799 -0.04404 -0.03367 -0.01614 -0.00697 0.00398 0.00910 0.01454 0.02030 0.02230 0.02340 0.02919 0.04128 0.04352 0.04621 0.05014 0.05513 0.05680 0.06212 0.06778 0.07546 0.08073 0.08410 0.08688 0.08793 0.09474 0.09598 0.10127 0.10214 0.10682 0.11535 0.11660 0.12074 0.12303 0.12358 0.12723 0.12846 0.13234 0.14557 0.14779 0.15041 0.15237 0.16067 0.16679 0.17115 0.17341 0.17594 0.17756 0.17940 0.18078 0.18409 0.18991 0.19320 0.19741 0.19830 0.20125 0.20603 0.20810 0.21134 0.22028 0.22644 0.22920 0.23499 0.23669 0.23854 0.24187 0.24564 0.25049 0.25342 0.26043 0.26576 0.26926 0.27231 0.27760 0.28065 0.28412 0.28850 0.29209 0.30033 0.30242 0.30446 0.30986 0.31634 0.32067 0.32588 0.33500 0.34244 0.34437 0.34814 0.35182 0.35646 0.37053 0.37738 0.38080 0.39172 0.39952 0.41318 0.42772 0.43028 0.43241 0.44561 0.45059 0.45126 0.45761 0.46336 0.46729 0.47784 0.48573 0.49083 0.50070 0.50996 0.51488 0.52390 0.52924 0.53771 0.54341 0.54703 0.55786 0.57562 0.58337 0.58846 0.59288 0.60395 0.60492 0.61656 0.61844 0.62431 0.63876 0.64438 0.64627 0.65278 0.66134 0.66913 0.67510 0.67911 0.69015 0.70017 0.70427 0.70745 0.71116 0.72059 0.72747 0.73771 0.74973 0.76320 0.77472 0.78811 0.80076 0.81795 0.82426 0.83272 0.84148 0.84402 0.84848 0.85130 0.85523 0.86078 0.86427 0.86763 0.88179 0.88354 0.88983 0.91338 0.92312 0.93595 0.93730 0.94916 0.95179 0.95982 0.97210 0.99016 1.00405 1.01575 1.04138 1.05256 1.06693 1.08023 1.08364 1.08959 1.09274 1.11206 1.12206 1.13134 1.14274 1.15801 1.17830 1.19415 1.20214 1.20738 1.21460 1.22330 1.23118 1.24214 1.24685 1.25853 1.26718 1.27998 1.29087 1.31528 1.33036 1.36358 1.36900 1.38148 1.39053 1.41135 1.43322 1.45446 1.46068 1.47343 1.48297 1.50358 1.51639 1.52727 1.53228 1.54478 1.54720 1.55776 1.56813 1.58495 1.59338 1.60344 1.62155 1.62496 1.64057 1.65839 1.66579 1.67833 1.68469 1.69950 1.70825 1.73661 1.75152 1.77130 1.77528 1.78974 1.79817 1.81683 1.82086 1.84794 1.87006 1.88459 1.89588 1.90622 1.92128 1.93037 1.94191 1.95968 1.96186 1.97780 1.98946 2.01975 2.02362 2.03516 2.05152 2.07714 2.09486 2.12568 2.13052 2.14056 2.15671 2.17739 2.18064 2.19586 2.22231 2.25919 2.27007 2.28449 2.28598 2.30715 2.31777 2.33435 2.35339 2.40413 2.42181 2.43189 2.45388 2.48470 2.49422 2.49833 2.52377 2.53604 2.54565 2.54878 2.56875 2.60051 2.61190 2.61763 2.63433 2.64818 2.65930 2.66534 2.69172 2.69543 2.71970 2.73558 2.73944 2.74804 2.76907 2.77234 2.77623 2.79736 2.81339 2.82196 2.83529 2.85042 2.86036 2.88093 2.90229 2.91221 2.92315 2.93488 2.94937 2.95229 2.99491 3.03116 3.06035 3.06486 3.09296 3.10018 3.13044 3.15660 3.15872 3.21111 3.22036 3.26718 3.33304 3.33704 3.35842 3.37847 3.43297 3.47633 3.49606 3.51305 3.53559 3.57053 3.59764 3.60675 3.71491 3.74723 3.78281 3.78910 3.79978 3.82543 3.89261 3.94117 3.96678 3.98891 4.07120 4.10001 4.11127 4.13230 4.20718 4.29926 4.81022 4.82366 4.99999 5.05757 5.07037 5.10992 5.18290 5.26324 5.37863 5.69834 5.78318 5.90267 9.75891 9.78566 23.50696 23.70320 23.75710 23.84112 23.85510 23.88247 23.91810 23.93679 24.03863 24.04180 24.13041 24.25384 25.81707 25.82454 26.08671 26.17247 26.59229 26.59958 35.52583 49.90032 49.99662 50.06442 215.74782 215.77955 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.408888 0.417550 0.012686 -0.263476 -0.293154 0.213207 0.076807 -0.230877 -0.354011 0.260282 -1.278883 -0.084127 -0.309099 -0.381558 0.755886 0.934959 -0.291523 -1.071923 0.165192 0.186190 0.169654 0.152133 0.158008 0.165016 0.145981 0.160852 0.175340 -0.00000 1.06692189e+00 4.89820310e-01 3.75413728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7118 1.2450 0.9542 3.1328 -104.8857 -128.8714 -120.0226 1.9715 1.9687 -8.8914 13.0408 -10.9448 -2.0960 1.9715 1.9687 -8.8914 53.4830 3.2105 7.7140 -4.1720 3.2517 8.5489 13.2688 9.2176 4.9662 -17.0056 -5364.7717 -1893.0873 -645.5676 -32.6771 1.3530 8.7701 -38.6030 27.7887 -5.2955 -1298.1501 -1028.7542 -457.6930 -39.3225 -2.9314 9.3646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1663.8137804 3.412E-9 1.313E-5 9.7772888,-12.0166937,2.2394048,-1.6148874,0.4626703,1.9964074 C01 [X(C12H9Cl2N1O3)] -1.0780587 0.5879825 -0.1060556 0.000001967 -0.000003800 -0.000001367 0.000000984 0.000004747 0.000001634 -0.000005540 -0.000030498 0.000009440 0.000000303 -0.000003014 0.000001911 -0.000012000 0.000008316 0.000000191 -0.000039389 -0.000030592 0.000009164 0.000004953 0.000052697 -0.000016302 -0.000001907 -0.000026657 0.000005254 0.000011873 -0.000009565 -0.000010305 0.000050838 0.000036681 -0.000008706 -0.000001799 0.000001846 0.000000930 0.000005426 -0.000010103 0.000012311 0.000004994 0.000005090 0.000000321 0.000005430 -0.000003936 -0.000001829 -0.000015671 0.000009692 0.000010407 -0.000015447 -0.000013859 -0.000005464 0.000000570 -0.000001501 -0.000006647 0.000018851 0.000002802 -0.000002370 -0.000003674 0.000002439 0.000001130 -0.000004065 0.000000092 0.000001998 -0.000001655 0.000005084 0.000002687 -0.000001062 0.000003568 -0.000002839 0.000003288 0.000000062 0.000000230 0.000003170 0.000001762 -0.000001005 0.000000566 0.000000207 0.000001187 -0.000006133 -0.000001116 -0.000003049 -0.000004871 -0.000000442 0.000001086 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4529,-1.9603,-1.6648;3.1125,2.5715,1.2908;-2.9749,-1.3652,.5397;-1.7907,1.9027,.0068;-1.0857,-2.5931,.5929;-1.0334,-.2869,.2317;-3.3382,.0308,.3062;-1.986,.7227,.1548;-4.0956,.5464,1.5274;-1.641,-1.5434,.4672;.3755,-.1006,.1004;-4.1739,.0755,-.9528;.9733,1.0068,.7015;1.1239,-1.0199,-.6343;2.4926,-.8121,-.7513;2.3434,1.1812,.5478;-4.0678,.9636,-1.9351;3.1248,.2833,-.1714;-3.5059,.3982,2.4349;-4.2982,1.6103,1.3983;-5.0397,.0085,1.6284;-4.928,-.7064,-.983;.387,1.7225,1.2571;.6577,-1.8828,-1.0851;-4.7371,.9206,-2.7863;-3.3326,1.7595,-1.9203;4.1902,.4316,-.2767; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization vinclozolin CONF3 gas EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4529,-1.9603,-1.6648;3.1125,2.5715,1.2908;-2.9749,-1.3652,.5397;-1.7907,1.9027,.0068;-1.0857,-2.5931,.5929;-1.0334,-.2869,.2317;-3.3382,.0308,.3062;-1.986,.7227,.1548;-4.0956,.5464,1.5274;-1.641,-1.5434,.4672;.3755,-.1006,.1004;-4.1739,.0755,-.9528;.9733,1.0068,.7015;1.1239,-1.0199,-.6343;2.4926,-.8121,-.7513;2.3434,1.1812,.5478;-4.0678,.9636,-1.9351;3.1248,.2833,-.1714;-3.5059,.3982,2.4349;-4.2982,1.6103,1.3983;-5.0397,.0085,1.6284;-4.928,-.7064,-.983;.387,1.7225,1.2571;.6577,-1.8828,-1.0851;-4.7371,.9206,-2.7863;-3.3326,1.7595,-1.9203;4.1902,.4316,-.2767; Optimization vinclozolin CONF3 gas 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7535 1.7539 1.4613 1.3478 1.2052 1.1941 1.3903 1.4155 1.4271 1.5265 1.5267 1.5118 1.0924 1.0907 1.0913 1.3946 1.3947 1.3284 1.0867 1.3898 1.0792 1.3893 1.0794 1.3914 1.3907 1.0837 1.0836 1.0808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.3352 111.0842 125.2072 123.7079 103.2176 108.55 107.3826 111.4536 113.182 112.4537 127.3603 126.8356 105.8029 110.5426 109.0778 109.6831 109.3271 108.8635 109.3285 124.8079 108.446 126.7442 119.1541 119.482 121.3614 126.257 112.6716 121.0555 118.3344 121.0415 120.6142 118.3204 121.0078 120.6605 119.0377 118.9339 122.0275 119.0093 118.9801 122.0098 120.3265 122.35 117.3183 117.9425 121.0203 121.0372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 27 -3.2547 -121.6209 116.563 -178.428 2.0463 177.4079 -2.2181 -2.2766 178.0974 0.2134 -179.3006 179.9035 0.3895 40.8228 -138.6045 -138.8233 41.7494 -176.4227 3.2059 -60.1007 119.5279 67.8293 -112.5421 55.081 175.3178 -64.9683 -57.936 62.3008 -177.9853 173.7436 -66.0196 53.6943 -136.7199 44.7291 -23.4731 157.9759 103.9347 -74.6163 -179.1553 -0.2895 0.2609 179.1266 179.7283 -1.4881 0.314 179.0976 -178.406 0.7356 0.0332 179.1748 179.7524 -0.5854 0.8816 -179.4561 179.7244 -0.6001 0.9364 -179.3881 179.9694 -0.0353 0.2935 -179.7112 179.9777 -0.0176 0.3154 -179.68 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00276 0.00441 0.00703 0.00722 0.01133 0.01651 0.01665 0.01780 0.01782 0.02193 0.02254 0.02381 0.02526 0.03001 0.03031 0.03066 0.03241 0.04259 0.04296 0.04529 0.04602 0.06074 0.06277 0.08014 0.10524 0.10707 0.11262 0.11907 0.12216 0.12229 0.12590 0.13607 0.14899 0.15621 0.15912 0.16073 0.16940 0.18178 0.18396 0.19276 0.19868 0.20715 0.20947 0.21198 0.22800 0.24541 0.25540 0.25976 0.26072 0.28529 0.28832 0.31025 0.33299 0.33670 0.34024 0.34443 0.34732 0.35173 0.35859 0.36412 0.36456 0.36637 0.36643 0.37497 0.39425 0.41046 0.43000 0.45497 0.46973 0.47089 0.51152 0.63204 0.85563 0.90777 Angle between quadratic step and forces= 61.79 degrees. 1 2 0.00029071 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.31369 3.31441 2.76140 2.54690 2.27744 2.25649 2.62721 2.67484 2.69691 2.88464 2.88501 2.85692 2.06425 2.06115 2.06217 2.63550 2.63560 2.51040 2.05351 2.62627 2.03943 2.62546 2.03979 2.62928 2.62807 2.04782 2.04771 2.04232 1.94316 1.93878 2.18528 2.15911 1.80149 1.89455 1.87418 1.94523 1.97540 1.96269 2.22286 2.21370 1.84661 1.92933 1.90377 1.91433 1.90812 1.90003 1.90814 2.17831 1.89274 2.21210 2.07963 2.08535 2.11816 2.20360 1.96649 2.11282 2.06532 2.11257 2.10512 2.06508 2.11198 2.10592 2.07760 2.07579 2.12978 2.07710 2.07659 2.12947 2.10009 2.13541 2.04759 2.05848 2.11220 2.11250 -0.05681 -2.12269 2.03441 -3.11416 0.03571 3.09635 -0.03871 -0.03973 3.10839 0.00373 -3.12939 3.13991 0.00680 0.71249 -2.41911 -2.42292 0.72866 -3.07916 0.05595 -1.04895 2.08616 1.18384 -1.96423 0.96134 3.05987 -1.13391 -1.01117 1.08735 -3.10643 3.03240 -1.15226 0.93714 -2.38621 0.78067 -0.40968 2.75720 1.81400 -1.30230 -3.12685 -0.00505 0.00455 3.12635 3.13685 -0.02597 0.00548 3.12584 -3.11377 0.01284 0.00058 3.12719 3.13727 -0.01022 0.01539 -3.13210 3.13678 -0.01047 0.01634 -3.13091 3.14106 -0.00062 0.00512 -3.13655 3.14120 -0.00031 0.00550 -3.13601 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00002 -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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00016 0.00006 -0.00000 -0.00001 -0.00004 -0.00018 0.00001 -0.00009 -0.00003 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00006 0.00006 -0.00005 -0.00001 -0.00004 -0.00004 -0.00004 -0.00000 0.00009 0.00001 -0.00003 -0.00000 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00007 -0.00005 0.00001 0.00004 0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00005 0.00003 0.00002 -0.00006 -0.00002 0.00000 0.00009 0.00009 0.00001 0.00004 0.00001 0.00004 -0.00009 -0.00008 -0.00008 -0.00008 0.00037 0.00035 0.00037 0.00035 0.00004 0.00001 -0.00003 -0.00006 0.00007 0.00003 -0.00000 0.00001 -0.00003 0.00007 0.00008 0.00004 -0.00006 -0.00005 -0.00009 -0.00010 -0.00003 -0.00012 -0.00005 -0.00004 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00003 0.00006 0.00001 0.00004 0.00006 -0.00001 -0.00001 -0.00008 0.00001 0.00000 -0.00003 -0.00003 -0.00000 -0.00001 -0.00003 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 0.00016 0.00006 -0.00000 -0.00001 -0.00004 -0.00018 0.00001 -0.00009 -0.00003 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00006 0.00006 -0.00005 -0.00001 -0.00004 -0.00004 -0.00004 -0.00000 0.00009 0.00001 -0.00003 -0.00000 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00002 -0.00007 -0.00005 0.00001 0.00004 0.00001 -0.00000 -0.00000 0.00003 0.00002 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 -0.00001 0.00004 -0.00001 0.00003 -0.00002 -0.00005 0.00003 0.00002 -0.00006 -0.00002 0.00000 0.00009 0.00009 0.00001 0.00004 0.00001 0.00004 -0.00009 -0.00008 -0.00008 -0.00008 0.00037 0.00035 0.00037 0.00035 0.00004 0.00001 -0.00003 -0.00006 0.00007 0.00003 -0.00000 0.00001 -0.00003 0.00007 0.00008 0.00004 -0.00006 -0.00005 -0.00009 -0.00010 -0.00003 -0.00012 -0.00005 -0.00004 0.00003 -0.00003 0.00001 -0.00001 0.00003 0.00003 0.00006 0.00001 0.00004 0.00006 -0.00001 -0.00001 -0.00008 0.00001 0.00000 -0.00003 -0.00003 -0.00000 -0.00001 -0.00003 -0.00004 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 3.31372 3.31445 2.76156 2.54696 2.27744 2.25649 2.62717 2.67466 2.69692 2.88455 2.88498 2.85688 2.06425 2.06116 2.06217 2.63549 2.63559 2.51040 2.05350 2.62625 2.03943 2.62544 2.03979 2.62928 2.62807 2.04782 2.04770 2.04230 1.94311 1.93884 2.18523 2.15910 1.80145 1.89452 1.87414 1.94523 1.97549 1.96270 2.22283 2.21370 1.84664 1.92937 1.90379 1.91437 1.90809 1.90001 1.90808 2.17826 1.89275 2.21215 2.07964 2.08535 2.11815 2.20363 1.96651 2.11277 2.06532 2.11259 2.10510 2.06507 2.11200 2.10591 2.07758 2.07578 2.12982 2.07708 2.07658 2.12951 2.10009 2.13544 2.04757 2.05843 2.11223 2.11252 -0.05686 -2.12271 2.03441 -3.11407 0.03580 3.09636 -0.03867 -0.03973 3.10843 0.00364 -3.12947 3.13983 0.00672 0.71286 -2.41875 -2.42256 0.72901 -3.07912 0.05596 -1.04898 2.08610 1.18391 -1.96420 0.96134 3.05988 -1.13394 -1.01111 1.08743 -3.10639 3.03233 -1.15231 0.93705 -2.38631 0.78064 -0.40980 2.75714 1.81397 -1.30227 -3.12688 -0.00505 0.00454 3.12638 3.13688 -0.02591 0.00549 3.12589 -3.11371 0.01283 0.00057 3.12711 3.13728 -0.01021 0.01535 -3.13213 3.13678 -0.01048 0.01631 -3.13095 3.14106 -0.00063 0.00512 -3.13656 3.14120 -0.00030 0.00550 -3.13600 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.001218 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.600324e-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 1 2 3 3 4 5 6 6 6 7 7 7 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 15 16 7 10 8 10 8 10 11 8 9 12 19 20 21 13 14 17 22 16 23 15 24 18 18 25 26 27 1.7535 1.7539 1.4613 1.3478 1.2052 1.1941 1.3903 1.4155 1.4271 1.5265 1.5267 1.5118 1.0924 1.0907 1.0913 1.3946 1.3947 1.3284 1.0867 1.3898 1.0792 1.3893 1.0794 1.3914 1.3907 1.0837 1.0836 1.0808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 7 8 8 10 3 3 3 8 8 9 4 4 6 7 7 7 19 19 20 3 3 5 6 6 13 7 7 17 11 11 16 11 11 15 1 1 14 2 2 13 12 12 25 15 15 16 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 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 10 10 11 11 8 9 12 9 12 12 6 7 7 19 20 21 20 21 21 5 6 6 13 14 14 17 22 22 16 23 23 15 24 24 14 18 18 13 18 18 25 26 26 16 27 27 111.3352 111.0842 125.2072 123.7079 103.2176 108.55 107.3826 111.4536 113.182 112.4537 127.3603 126.8356 105.8029 110.5426 109.0778 109.6831 109.3271 108.8635 109.3285 124.8079 108.446 126.7442 119.1541 119.482 121.3614 126.257 112.6716 121.0555 118.3344 121.0415 120.6142 118.3204 121.0078 120.6605 119.0377 118.9339 122.0275 119.0093 118.9801 122.0098 120.3265 122.35 117.3183 117.9425 121.0203 121.0372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 10 10 11 11 8 8 11 11 8 8 10 10 3 3 9 9 12 12 3 3 3 8 8 8 12 12 12 3 3 8 8 9 9 6 6 14 14 6 6 13 13 7 7 22 22 11 11 23 23 11 11 24 24 1 1 14 14 2 2 13 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 10 10 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 16 16 16 16 15 15 15 15 18 18 18 18 18 18 18 8 9 12 5 6 4 7 4 7 3 5 3 5 13 14 13 14 4 6 4 6 4 6 19 20 21 19 20 21 19 20 21 17 22 17 22 17 22 16 23 16 23 15 24 15 24 25 26 25 26 2 18 2 18 1 18 1 18 16 27 16 27 15 27 15 -3.2547 -121.6209 116.563 -178.428 2.0463 177.4079 -2.2181 -2.2766 178.0974 0.2134 -179.3006 179.9035 0.3895 40.8228 -138.6045 -138.8233 41.7494 -176.4227 3.2059 -60.1007 119.5279 67.8293 -112.5421 55.081 175.3178 -64.9683 -57.936 62.3008 -177.9853 173.7436 -66.0196 53.6943 -136.7199 44.7291 -23.4731 157.9759 103.9347 -74.6163 -179.1553 -0.2895 0.2609 179.1266 179.7283 -1.4881 0.314 179.0976 -178.406 0.7356 0.0332 179.1748 179.7524 -0.5854 0.8816 -179.4561 179.7244 -0.6001 0.9364 -179.3881 179.9694 -0.0353 0.2935 -179.7112 179.9777 -0.0176 0.3154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 484 A 466 A 466 754 484 73 73 1510.6090906887 27 27 27 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 -0.0304006755 0.000000 5.421076 0.000000 6.821336 7.288221 0.000000 6.724044 5.112491 3.516476 0.000000 5.108464 6.692159 2.253797 4.588347 0.000000 5.150048 5.145909 2.242149 2.327819 2.334878 0.000000 7.346316 7.002580 1.461272 2.447129 3.469971 2.327845 0.000000 6.331743 5.541042 2.342121 1.205171 3.463679 1.390262 1.526484 0.000000 8.570480 7.490925 2.426007 3.076429 4.448470 3.427934 1.526681 2.523020 0.000000 5.537721 6.340856 1.347760 3.480021 1.194084 1.415464 2.320524 2.313483 3.393618 0.000000 4.005581 4.006054 3.607950 2.952036 2.930900 1.427144 3.721701 2.501474 4.737671 2.506469 0.000000 7.925881 8.022195 2.396018 3.152653 4.364346 3.376010 1.511819 2.536271 2.525753 3.324647 4.673020 0.000000 4.533342 2.715108 4.608769 2.987462 4.148561 2.433314 4.438208 3.022723 5.156332 3.659640 1.394645 5.486121 0.000000 2.714798 4.534204 4.277621 4.177124 2.977136 2.437440 4.679674 3.651202 5.862589 3.021918 1.394700 5.419271 2.432043 0.000000 1.753527 4.000376 5.645062 5.127580 4.217049 3.697914 5.985605 4.820244 7.102309 4.371070 2.390384 6.728378 2.779818 1.389334 0.000000 3.999442 1.753913 5.896566 4.231400 5.099699 3.695718 5.802002 4.371375 6.544024 4.827639 2.390879 6.778695 1.389763 2.780293 2.383981 0.000000 8.073601 8.034228 3.569630 3.136594 5.285193 3.932740 2.534935 2.959664 3.487678 4.236231 5.001832 1.328445 5.689102 5.707920 6.898797 6.878709 0.000000 2.715042 2.715495 6.358464 5.178506 5.156215 4.216403 6.485573 5.140038 7.422249 5.143696 2.789298 7.343384 2.431977 2.432368 1.391354 1.390717 7.436884 0.000000 8.413947 7.059418 2.642577 3.331821 4.265926 3.381890 2.166654 2.759405 1.092357 3.334651 4.556739 3.468009 4.841304 5.732942 6.899214 6.195906 4.442115 7.125486 0.000000 9.067039 7.473595 3.367743 2.882581 5.351373 3.952191 2.146845 2.771357 1.090715 4.227766 5.143462 2.810447 5.351502 6.359985 7.523589 6.709658 3.403344 7.702374 1.780884 0.000000 9.319110 8.552284 2.708465 4.095559 4.845082 4.253143 2.154962 3.465097 1.091252 3.912624 5.627714 2.723409 6.165385 6.645925 7.941841 7.553434 3.815164 8.365088 1.776198 1.779998 0.000000 8.501492 8.975722 2.562636 4.198749 4.561326 4.101124 2.175527 3.462959 2.926533 3.688900 5.446734 1.086671 6.371574 6.069997 7.424926 7.666807 2.105948 8.153844 3.863252 3.381445 2.709866 0.000000 5.612502 2.854843 4.620745 2.517605 4.608122 2.665885 4.200413 2.801064 4.642235 3.924711 2.159171 5.329039 1.079221 3.412022 3.858981 2.150298 5.532802 3.407000 4.277360 4.688727 5.703087 6.258341 0.000000 2.855719 5.613550 4.012963 4.638725 2.521807 2.672169 4.643830 3.913507 5.943077 2.794388 2.159026 5.215094 3.411963 1.079410 2.150553 3.859640 5.581674 3.407895 5.910084 6.552128 6.587948 5.709100 4.307903 0.000000 8.754035 8.998036 4.403658 4.176996 6.090721 4.927846 3.508870 4.032081 4.377170 5.122732 5.959356 2.095914 6.691806 6.538192 7.707907 7.830618 1.083661 8.309839 5.389770 4.263675 4.518085 2.436197 6.576402 6.313243 0.000000 7.742400 7.246380 3.992876 2.472190 5.505373 3.755673 2.818809 2.682196 3.733711 4.412583 4.614401 2.116480 5.097127 5.407342 6.473977 6.216398 1.083602 6.850974 4.566285 3.459438 4.309705 3.082856 4.892141 5.466854 1.851034 0.000000 2.862093 2.863088 7.431911 6.165682 6.143281 5.297150 7.561533 6.198055 8.480672 6.201309 3.870048 8.398915 3.411149 3.411280 2.157251 2.156852 8.439640 1.080750 8.159842 8.731987 9.433934 9.215954 4.299171 4.299835 9.286193 7.813878 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5938,-2.4871,.5788;-3.209,2.8569,-.2471;2.8962,-1.0591,-.9611;1.6564,1.7068,.8217;1.0244,-2.152,-1.5789;.9328,-.1963,-.3068;3.235,.1176,-.1636;1.8704,.6905,.2103;4.0264,1.0861,-1.0391;1.5627,-1.2476,-1.0149;-.4817,-.0761,-.1603;4.0278,-.36,1.0317;-1.0722,1.1821,-.2756;-1.2432,-1.2137,.1065;-2.6174,-1.0681,.2503;-2.4487,1.2821,-.1122;3.8787,.0479,2.2872;-3.2429,.1705,.1481;3.4689,1.3245,-1.9477;4.212,2.0031,-.4784;4.9796,.6343,-1.3183;4.7896,-1.0877,.7655;-.4763,2.061,-.4684;-.782,-2.1868,.1803;4.5198,-.3421,3.069;3.135,.782,2.5739;-4.3128,.2657,.2674; 0.5187067 0.2075893 0.1688250 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= 466 RedAO= T EigKep= 1.34D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 8.51D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.81378038294 -1663.81378038303 -0.000000000087 -1663.81378038 2 1.658733019920e+03 -6.942295252312e+03 2.109169761995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8320 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5977028379. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 108811 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 3.41D-14 1.19D-09 XBig12= 2.13D+02 6.55D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 3.41D-14 1.19D-09 XBig12= 6.25D+01 1.56D+00. 81 vectors produced by pass 2 Test12= 3.41D-14 1.19D-09 XBig12= 5.73D-01 1.25D-01. 81 vectors produced by pass 3 Test12= 3.41D-14 1.19D-09 XBig12= 3.97D-03 8.10D-03. 81 vectors produced by pass 4 Test12= 3.41D-14 1.19D-09 XBig12= 2.08D-05 6.62D-04. 77 vectors produced by pass 5 Test12= 3.41D-14 1.19D-09 XBig12= 4.03D-08 1.97D-05. 43 vectors produced by pass 6 Test12= 3.41D-14 1.19D-09 XBig12= 5.72D-11 6.66D-07. 3 vectors produced by pass 7 Test12= 3.41D-14 1.19D-09 XBig12= 7.41D-14 3.09D-08. 1 vectors produced by pass 8 Test12= 3.41D-14 1.19D-09 XBig12= 1.24D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 529 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.554 5.173 190.011 -0.034 1.509 132.647 291.045 7.404 311.673 -6.501 14.266 206.745 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12033.600S 2023-01-13T04:32:11.000 -101.57056 -101.56982 -19.20265 -19.14860 -19.13900 -14.41169 -10.36271 -10.32661 -10.29021 -10.26590 -10.26563 -10.26350 -10.21432 -10.21314 -10.21268 -10.21149 -10.20072 -10.19686 -9.48511 -9.48437 -7.24984 -7.24911 -7.23989 -7.23951 -7.23915 -7.23876 -1.16334 -1.09811 -1.07107 -0.99698 -0.92756 -0.89167 -0.85335 -0.84775 -0.78630 -0.77694 -0.76371 -0.71047 -0.69246 -0.66541 -0.62628 -0.61637 -0.60595 -0.56170 -0.54045 -0.53585 -0.51890 -0.49386 -0.49353 -0.48072 -0.47407 -0.47180 -0.46155 -0.45088 -0.44502 -0.43719 -0.43214 -0.42702 -0.41813 -0.41606 -0.40643 -0.39233 -0.38022 -0.36098 -0.33909 -0.33739 -0.33220 -0.33032 -0.32090 -0.31253 -0.29447 -0.27461 -0.26976 -0.06173 -0.04799 -0.04404 -0.03367 -0.01614 -0.00697 0.00398 0.00910 0.01454 0.02030 0.02230 0.02340 0.02919 0.04128 0.04352 0.04621 0.05014 0.05513 0.05680 0.06212 0.06778 0.07546 0.08073 0.08410 0.08688 0.08793 0.09474 0.09598 0.10127 0.10214 0.10682 0.11535 0.11660 0.12074 0.12303 0.12358 0.12723 0.12846 0.13234 0.14557 0.14779 0.15041 0.15237 0.16067 0.16679 0.17115 0.17341 0.17594 0.17756 0.17940 0.18078 0.18409 0.18991 0.19320 0.19741 0.19830 0.20125 0.20603 0.20810 0.21134 0.22028 0.22644 0.22920 0.23499 0.23669 0.23854 0.24187 0.24564 0.25049 0.25342 0.26043 0.26576 0.26926 0.27231 0.27760 0.28065 0.28412 0.28850 0.29209 0.30033 0.30242 0.30446 0.30986 0.31634 0.32067 0.32588 0.33500 0.34244 0.34437 0.34814 0.35182 0.35646 0.37053 0.37738 0.38080 0.39172 0.39952 0.41318 0.42772 0.43028 0.43241 0.44561 0.45059 0.45126 0.45761 0.46336 0.46729 0.47784 0.48573 0.49083 0.50070 0.50996 0.51488 0.52390 0.52924 0.53771 0.54341 0.54703 0.55786 0.57562 0.58337 0.58846 0.59288 0.60395 0.60492 0.61656 0.61844 0.62431 0.63876 0.64438 0.64627 0.65278 0.66134 0.66913 0.67510 0.67911 0.69015 0.70017 0.70427 0.70745 0.71116 0.72059 0.72747 0.73771 0.74973 0.76320 0.77472 0.78811 0.80076 0.81795 0.82426 0.83272 0.84148 0.84402 0.84848 0.85130 0.85523 0.86078 0.86427 0.86763 0.88179 0.88354 0.88983 0.91338 0.92312 0.93595 0.93730 0.94916 0.95179 0.95982 0.97210 0.99016 1.00405 1.01575 1.04138 1.05256 1.06693 1.08023 1.08364 1.08959 1.09274 1.11206 1.12206 1.13134 1.14274 1.15801 1.17830 1.19415 1.20214 1.20738 1.21460 1.22330 1.23118 1.24214 1.24685 1.25853 1.26718 1.27998 1.29087 1.31528 1.33036 1.36358 1.36900 1.38148 1.39053 1.41135 1.43322 1.45446 1.46068 1.47343 1.48297 1.50358 1.51639 1.52727 1.53228 1.54478 1.54720 1.55776 1.56813 1.58495 1.59338 1.60344 1.62155 1.62496 1.64057 1.65839 1.66579 1.67833 1.68469 1.69950 1.70825 1.73661 1.75152 1.77130 1.77528 1.78974 1.79817 1.81683 1.82086 1.84794 1.87006 1.88459 1.89588 1.90622 1.92128 1.93037 1.94191 1.95968 1.96186 1.97780 1.98946 2.01975 2.02362 2.03516 2.05152 2.07714 2.09486 2.12568 2.13052 2.14056 2.15671 2.17739 2.18064 2.19586 2.22231 2.25919 2.27007 2.28449 2.28598 2.30715 2.31777 2.33435 2.35339 2.40413 2.42181 2.43189 2.45388 2.48470 2.49422 2.49833 2.52377 2.53604 2.54565 2.54878 2.56875 2.60051 2.61190 2.61763 2.63433 2.64818 2.65930 2.66534 2.69172 2.69543 2.71970 2.73558 2.73944 2.74804 2.76907 2.77234 2.77623 2.79736 2.81339 2.82196 2.83529 2.85042 2.86036 2.88093 2.90229 2.91221 2.92315 2.93488 2.94937 2.95229 2.99491 3.03116 3.06035 3.06486 3.09296 3.10018 3.13044 3.15660 3.15872 3.21111 3.22036 3.26718 3.33304 3.33704 3.35842 3.37847 3.43297 3.47633 3.49606 3.51305 3.53559 3.57053 3.59764 3.60675 3.71491 3.74723 3.78281 3.78910 3.79978 3.82543 3.89261 3.94117 3.96678 3.98891 4.07120 4.10001 4.11127 4.13230 4.20718 4.29926 4.81022 4.82366 4.99999 5.05757 5.07037 5.10992 5.18290 5.26324 5.37863 5.69834 5.78318 5.90267 9.75891 9.78566 23.50696 23.70320 23.75710 23.84112 23.85510 23.88247 23.91810 23.93679 24.03863 24.04180 24.13041 24.25384 25.81707 25.82454 26.08671 26.17247 26.59229 26.59958 35.52583 49.90032 49.99662 50.06442 215.74782 215.77955 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.408888 0.417550 0.012686 -0.263476 -0.293154 0.213207 0.076807 -0.230877 -0.354011 0.260282 -1.278883 -0.084127 -0.309099 -0.381558 0.755886 0.934959 -0.291523 -1.071923 0.165192 0.186190 0.169654 0.152133 0.158008 0.165016 0.145981 0.160852 0.175340 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 Cl Cl O O O N C C C C C C C C C C C C 0.408888 0.417550 0.012686 -0.263476 -0.293154 0.213207 0.076807 -0.230877 0.167024 0.260282 -1.278883 0.068007 -0.151091 -0.216542 0.755886 0.934959 0.015310 -0.896583 0.00000 1.06692184e+00 4.89820339e-01 3.75413684e-01 2.20554406e+02 5.17282828e+00 1.90010876e+02 -3.42533856e-02 1.50877165e+00 1.32646531e+02 -2.8016 -0.5731 -0.0031 -0.0031 -0.0022 2.9301 26.7559 36.7292 63.9072 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7541 36.7276 63.9059 75.5906 105.4178 127.1187 162.7622 168.3880 203.0092 208.0549 231.8494 245.8499 266.8515 288.3324 302.3018 305.9864 404.1501 408.8243 436.6434 438.3420 450.1710 497.6723 536.2488 575.5187 594.5620 634.0428 672.4238 685.8047 725.1295 745.8957 754.1887 779.2721 807.1298 871.8040 882.2745 886.9639 894.6669 952.4617 978.1494 989.4487 1013.9826 1023.7778 1054.6757 1075.0781 1113.5776 1133.1255 1145.2444 1156.9022 1187.2917 1234.1678 1281.1379 1287.3090 1335.5008 1339.9238 1394.3565 1409.9038 1452.1983 1462.2913 1475.1886 1485.3366 1493.1185 1608.5333 1625.4537 1698.9066 1802.7731 1875.3774 3041.0254 3116.3343 3132.3176 3141.0066 3153.4892 3218.8673 3231.6633 3234.9750 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SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4529,-1.9603,-1.6648;3.1125,2.5715,1.2908;-2.9749,-1.3652,.5397;-1.7907,1.9027,.0068;-1.0857,-2.5931,.5929;-1.0334,-.2869,.2317;-3.3382,.0308,.3062;-1.986,.7227,.1548;-4.0956,.5464,1.5274;-1.641,-1.5434,.4672;.3755,-.1006,.1004;-4.1739,.0755,-.9528;.9733,1.0068,.7015;1.1239,-1.0199,-.6343;2.4926,-.8121,-.7513;2.3434,1.1812,.5478;-4.0678,.9636,-1.9351;3.1248,.2833,-.1714;-3.5059,.3982,2.4349;-4.2982,1.6103,1.3983;-5.0397,.0085,1.6284;-4.928,-.7064,-.983;.387,1.7225,1.2571;.6577,-1.8828,-1.0851;-4.7371,.9206,-2.7863;-3.3326,1.7595,-1.9203;4.1902,.4316,-.2767; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/gas/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction vinclozolin CONF3 gas 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 484 A 466 A 466 754 484 73 73 1510.6090906887 27 27 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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3.403344 7.702374 1.780884 0.000000 9.319110 8.552284 2.708465 4.095559 4.845082 4.253143 2.154962 3.465097 1.091252 3.912624 5.627714 2.723409 6.165385 6.645925 7.941841 7.553434 3.815164 8.365088 1.776198 1.779998 0.000000 8.501492 8.975722 2.562636 4.198749 4.561326 4.101124 2.175527 3.462959 2.926533 3.688900 5.446734 1.086671 6.371574 6.069997 7.424926 7.666807 2.105948 8.153844 3.863252 3.381445 2.709866 0.000000 5.612502 2.854843 4.620745 2.517605 4.608122 2.665885 4.200413 2.801064 4.642235 3.924711 2.159171 5.329039 1.079221 3.412022 3.858981 2.150298 5.532802 3.407000 4.277360 4.688727 5.703087 6.258341 0.000000 2.855719 5.613550 4.012963 4.638725 2.521807 2.672169 4.643830 3.913507 5.943077 2.794388 2.159026 5.215094 3.411963 1.079410 2.150553 3.859640 5.581674 3.407895 5.910084 6.552128 6.587948 5.709100 4.307903 0.000000 8.754035 8.998036 4.403658 4.176996 6.090721 4.927846 3.508870 4.032081 4.377170 5.122732 5.959356 2.095914 6.691806 6.538192 7.707907 7.830618 1.083661 8.309839 5.389770 4.263675 4.518085 2.436197 6.576402 6.313243 0.000000 7.742400 7.246380 3.992876 2.472190 5.505373 3.755673 2.818809 2.682196 3.733711 4.412583 4.614401 2.116480 5.097127 5.407342 6.473977 6.216398 1.083602 6.850974 4.566285 3.459438 4.309705 3.082856 4.892141 5.466854 1.851034 0.000000 2.862093 2.863088 7.431911 6.165682 6.143281 5.297150 7.561533 6.198055 8.480672 6.201309 3.870048 8.398915 3.411149 3.411280 2.157251 2.156852 8.439640 1.080750 8.159842 8.731987 9.433934 9.215954 4.299171 4.299835 9.286193 7.813878 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5938,-2.4871,.5788;-3.209,2.8569,-.2471;2.8962,-1.0591,-.9611;1.6564,1.7068,.8217;1.0244,-2.152,-1.5789;.9328,-.1963,-.3068;3.235,.1176,-.1636;1.8704,.6905,.2103;4.0264,1.0861,-1.0391;1.5627,-1.2476,-1.0149;-.4817,-.0761,-.1603;4.0278,-.36,1.0317;-1.0722,1.1821,-.2756;-1.2432,-1.2137,.1065;-2.6174,-1.0681,.2503;-2.4487,1.2821,-.1122;3.8787,.0479,2.2872;-3.2429,.1705,.1481;3.4689,1.3245,-1.9477;4.212,2.0031,-.4784;4.9796,.6343,-1.3183;4.7896,-1.0877,.7655;-.4763,2.061,-.4684;-.782,-2.1868,.1803;4.5198,-.3421,3.069;3.135,.782,2.5739;-4.3128,.2657,.2674; 0.5187067 0.2075893 0.1688250 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= 466 RedAO= T EigKep= 1.34D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 8.51D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.81378038298 -1663.81378038 1 1.658733019912e+03 -6.942295252143e+03 2.109169761834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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. PT106.600S 2023-01-13T04:32:25.000 -101.57056 -101.56982 -19.20265 -19.14860 -19.13900 -14.41169 -10.36271 -10.32661 -10.29021 -10.26590 -10.26563 -10.26350 -10.21432 -10.21314 -10.21268 -10.21149 -10.20072 -10.19686 -9.48511 -9.48437 -7.24984 -7.24911 -7.23989 -7.23951 -7.23915 -7.23876 -1.16334 -1.09811 -1.07107 -0.99698 -0.92756 -0.89167 -0.85335 -0.84775 -0.78630 -0.77694 -0.76371 -0.71047 -0.69246 -0.66541 -0.62628 -0.61637 -0.60595 -0.56170 -0.54045 -0.53585 -0.51890 -0.49386 -0.49353 -0.48072 -0.47407 -0.47180 -0.46155 -0.45088 -0.44502 -0.43719 -0.43214 -0.42702 -0.41813 -0.41606 -0.40643 -0.39233 -0.38022 -0.36098 -0.33909 -0.33739 -0.33220 -0.33032 -0.32090 -0.31253 -0.29447 -0.27461 -0.26976 -0.06173 -0.04799 -0.04404 -0.03367 -0.01614 -0.00697 0.00398 0.00910 0.01454 0.02030 0.02230 0.02340 0.02919 0.04128 0.04352 0.04621 0.05014 0.05513 0.05680 0.06212 0.06778 0.07546 0.08073 0.08410 0.08688 0.08793 0.09474 0.09598 0.10127 0.10214 0.10682 0.11535 0.11660 0.12074 0.12303 0.12358 0.12723 0.12846 0.13234 0.14557 0.14779 0.15041 0.15237 0.16067 0.16679 0.17115 0.17341 0.17594 0.17756 0.17940 0.18078 0.18409 0.18991 0.19320 0.19741 0.19830 0.20125 0.20603 0.20810 0.21134 0.22028 0.22644 0.22920 0.23499 0.23669 0.23854 0.24187 0.24564 0.25049 0.25342 0.26043 0.26576 0.26926 0.27231 0.27760 0.28065 0.28412 0.28850 0.29209 0.30033 0.30242 0.30446 0.30986 0.31634 0.32067 0.32588 0.33500 0.34244 0.34437 0.34814 0.35182 0.35646 0.37053 0.37738 0.38080 0.39172 0.39952 0.41318 0.42772 0.43028 0.43241 0.44561 0.45059 0.45126 0.45761 0.46336 0.46729 0.47784 0.48573 0.49083 0.50070 0.50996 0.51488 0.52390 0.52924 0.53771 0.54341 0.54703 0.55786 0.57562 0.58337 0.58846 0.59288 0.60395 0.60492 0.61656 0.61844 0.62431 0.63876 0.64438 0.64627 0.65278 0.66134 0.66913 0.67510 0.67911 0.69015 0.70017 0.70427 0.70745 0.71116 0.72059 0.72747 0.73771 0.74973 0.76320 0.77472 0.78811 0.80076 0.81795 0.82426 0.83272 0.84148 0.84402 0.84848 0.85130 0.85523 0.86078 0.86427 0.86763 0.88179 0.88354 0.88983 0.91338 0.92312 0.93595 0.93730 0.94916 0.95179 0.95982 0.97210 0.99016 1.00405 1.01575 1.04138 1.05256 1.06693 1.08023 1.08364 1.08959 1.09274 1.11206 1.12206 1.13134 1.14274 1.15801 1.17830 1.19415 1.20214 1.20738 1.21460 1.22330 1.23118 1.24214 1.24685 1.25853 1.26718 1.27998 1.29087 1.31528 1.33036 1.36358 1.36900 1.38148 1.39053 1.41135 1.43322 1.45446 1.46068 1.47343 1.48297 1.50358 1.51639 1.52727 1.53228 1.54478 1.54720 1.55776 1.56813 1.58495 1.59338 1.60344 1.62155 1.62496 1.64057 1.65839 1.66579 1.67833 1.68469 1.69950 1.70825 1.73661 1.75152 1.77130 1.77528 1.78974 1.79817 1.81683 1.82086 1.84794 1.87006 1.88459 1.89588 1.90622 1.92128 1.93037 1.94191 1.95968 1.96186 1.97780 1.98946 2.01975 2.02362 2.03516 2.05152 2.07714 2.09486 2.12568 2.13052 2.14056 2.15671 2.17739 2.18064 2.19586 2.22231 2.25919 2.27007 2.28449 2.28598 2.30715 2.31777 2.33435 2.35339 2.40413 2.42181 2.43189 2.45388 2.48470 2.49422 2.49833 2.52377 2.53604 2.54565 2.54878 2.56875 2.60051 2.61190 2.61763 2.63433 2.64818 2.65930 2.66534 2.69172 2.69543 2.71970 2.73558 2.73944 2.74804 2.76907 2.77234 2.77623 2.79736 2.81339 2.82196 2.83529 2.85042 2.86036 2.88093 2.90229 2.91221 2.92315 2.93488 2.94937 2.95229 2.99491 3.03116 3.06035 3.06486 3.09296 3.10018 3.13044 3.15660 3.15872 3.21111 3.22036 3.26718 3.33304 3.33704 3.35842 3.37847 3.43297 3.47633 3.49606 3.51305 3.53559 3.57053 3.59764 3.60675 3.71491 3.74723 3.78281 3.78910 3.79978 3.82543 3.89261 3.94117 3.96678 3.98891 4.07120 4.10001 4.11127 4.13230 4.20718 4.29926 4.81022 4.82366 4.99999 5.05757 5.07037 5.10992 5.18290 5.26324 5.37863 5.69834 5.78318 5.90267 9.75891 9.78566 23.50696 23.70320 23.75710 23.84112 23.85510 23.88247 23.91810 23.93679 24.03863 24.04180 24.13041 24.25384 25.81707 25.82454 26.08671 26.17247 26.59229 26.59958 35.52583 49.90032 49.99662 50.06442 215.74782 215.77955 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.408888 0.417550 0.012686 -0.263476 -0.293154 0.213207 0.076807 -0.230877 -0.354011 0.260282 -1.278883 -0.084127 -0.309099 -0.381558 0.755886 0.934959 -0.291523 -1.071923 0.165192 0.186190 0.169654 0.152133 0.158008 0.165016 0.145981 0.160852 0.175340 -0.00000 2.7118 1.2450 0.9542 3.1328 -104.8857 -128.8714 -120.0226 1.9715 1.9687 -8.8914 13.0408 -10.9448 -2.0960 1.9715 1.9687 -8.8914 53.4830 3.2105 7.7140 -4.1720 3.2517 8.5489 13.2688 9.2176 4.9662 -17.0056 -5364.7717 -1893.0873 -645.5676 -32.6771 1.3530 8.7701 -38.6030 27.7887 -5.2955 -1298.1501 -1028.7542 -457.6930 -39.3225 -2.9314 9.3646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Wavefunction vinclozolin CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8137804 RMSD=3.387e-09 Dipole=-1.0780586,0.5879825,-0.1060556 Quadrupole=9.7772892,-12.0166938,2.2394046,-1.6148872,0.4626703,1.9964073 PG=C01 [X(C12H9Cl2N1O3)] 0 3.4528815966 -1.9602852471 -1.6647606029 0 3.1124993225 2.5714657584 1.2908165205 0 -2.9749304292 -1.3651829583 0.5397134699 0 -1.7907396587 1.9027423634 0.0068318253 0 -1.0857430633 -2.5930868977 0.5928601528 0 -1.0333687174 -0.286912015 0.2316511691 0 -3.3382222537 0.0308177815 0.3062239388 0 -1.9860121517 0.7227372864 0.1547995787 0 -4.0956167314 0.5463623646 1.5274213813 0 -1.6409818557 -1.5434442117 0.4671759706 0 0.3754570507 -0.1005941303 0.1003701776 0 -4.173926032 0.0755287646 -0.9528224146 0 0.9732636434 1.0068097398 0.7014672325 0 1.1239037124 -1.0199473811 -0.6343448552 0 2.4926056355 -0.8120683836 -0.7513473597 0 2.3434487625 1.1812399005 0.5478207183 0 -4.0678204275 0.963581709 -1.9351000808 0 3.1248078229 0.2833160835 -0.1714181517 0 -3.5059093773 0.3981962513 2.4349096048 0 -4.2982492075 1.6102804939 1.3982816682 0 -5.0397344029 0.0085237214 1.6284263647 0 -4.9279513202 -0.7063830611 -0.983045283 0 0.3870087573 1.7225267658 1.2571398829 0 0.6576864625 -1.882845885 -1.0850919855 0 -4.7371130652 0.9205647697 -2.7862865386 0 -3.3326083631 1.7594702389 -1.9203007146 0 4.1901505334 0.4316105886 -0.276652999 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4529,-1.9603,-1.6648;3.1125,2.5715,1.2908;-2.9749,-1.3652,.5397;-1.7907,1.9027,.0068;-1.0857,-2.5931,.5929;-1.0334,-.2869,.2317;-3.3382,.0308,.3062;-1.986,.7227,.1548;-4.0956,.5464,1.5274;-1.641,-1.5434,.4672;.3755,-.1006,.1004;-4.1739,.0755,-.9528;.9733,1.0068,.7015;1.1239,-1.0199,-.6343;2.4926,-.8121,-.7513;2.3434,1.1812,.5478;-4.0678,.9636,-1.9351;3.1248,.2833,-.1714;-3.5059,.3982,2.4349;-4.2982,1.6103,1.3983;-5.0397,.0085,1.6284;-4.928,-.7064,-.983;.387,1.7225,1.2571;.6577,-1.8828,-1.0851;-4.7371,.9206,-2.7863;-3.3326,1.7595,-1.9203;4.1902,.4316,-.2767; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/gas/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 vinclozolin CONF3 gas 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 484 A 466 A 466 754 484 73 73 1510.6090906887 27 27 27 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 -0.0304006755 0.000000 5.421076 0.000000 6.821336 7.288221 0.000000 6.724044 5.112491 3.516476 0.000000 5.108464 6.692159 2.253797 4.588347 0.000000 5.150048 5.145909 2.242149 2.327819 2.334878 0.000000 7.346316 7.002580 1.461272 2.447129 3.469971 2.327845 0.000000 6.331743 5.541042 2.342121 1.205171 3.463679 1.390262 1.526484 0.000000 8.570480 7.490925 2.426007 3.076429 4.448470 3.427934 1.526681 2.523020 0.000000 5.537721 6.340856 1.347760 3.480021 1.194084 1.415464 2.320524 2.313483 3.393618 0.000000 4.005581 4.006054 3.607950 2.952036 2.930900 1.427144 3.721701 2.501474 4.737671 2.506469 0.000000 7.925881 8.022195 2.396018 3.152653 4.364346 3.376010 1.511819 2.536271 2.525753 3.324647 4.673020 0.000000 4.533342 2.715108 4.608769 2.987462 4.148561 2.433314 4.438208 3.022723 5.156332 3.659640 1.394645 5.486121 0.000000 2.714798 4.534204 4.277621 4.177124 2.977136 2.437440 4.679674 3.651202 5.862589 3.021918 1.394700 5.419271 2.432043 0.000000 1.753527 4.000376 5.645062 5.127580 4.217049 3.697914 5.985605 4.820244 7.102309 4.371070 2.390384 6.728378 2.779818 1.389334 0.000000 3.999442 1.753913 5.896566 4.231400 5.099699 3.695718 5.802002 4.371375 6.544024 4.827639 2.390879 6.778695 1.389763 2.780293 2.383981 0.000000 8.073601 8.034228 3.569630 3.136594 5.285193 3.932740 2.534935 2.959664 3.487678 4.236231 5.001832 1.328445 5.689102 5.707920 6.898797 6.878709 0.000000 2.715042 2.715495 6.358464 5.178506 5.156215 4.216403 6.485573 5.140038 7.422249 5.143696 2.789298 7.343384 2.431977 2.432368 1.391354 1.390717 7.436884 0.000000 8.413947 7.059418 2.642577 3.331821 4.265926 3.381890 2.166654 2.759405 1.092357 3.334651 4.556739 3.468009 4.841304 5.732942 6.899214 6.195906 4.442115 7.125486 0.000000 9.067039 7.473595 3.367743 2.882581 5.351373 3.952191 2.146845 2.771357 1.090715 4.227766 5.143462 2.810447 5.351502 6.359985 7.523589 6.709658 3.403344 7.702374 1.780884 0.000000 9.319110 8.552284 2.708465 4.095559 4.845082 4.253143 2.154962 3.465097 1.091252 3.912624 5.627714 2.723409 6.165385 6.645925 7.941841 7.553434 3.815164 8.365088 1.776198 1.779998 0.000000 8.501492 8.975722 2.562636 4.198749 4.561326 4.101124 2.175527 3.462959 2.926533 3.688900 5.446734 1.086671 6.371574 6.069997 7.424926 7.666807 2.105948 8.153844 3.863252 3.381445 2.709866 0.000000 5.612502 2.854843 4.620745 2.517605 4.608122 2.665885 4.200413 2.801064 4.642235 3.924711 2.159171 5.329039 1.079221 3.412022 3.858981 2.150298 5.532802 3.407000 4.277360 4.688727 5.703087 6.258341 0.000000 2.855719 5.613550 4.012963 4.638725 2.521807 2.672169 4.643830 3.913507 5.943077 2.794388 2.159026 5.215094 3.411963 1.079410 2.150553 3.859640 5.581674 3.407895 5.910084 6.552128 6.587948 5.709100 4.307903 0.000000 8.754035 8.998036 4.403658 4.176996 6.090721 4.927846 3.508870 4.032081 4.377170 5.122732 5.959356 2.095914 6.691806 6.538192 7.707907 7.830618 1.083661 8.309839 5.389770 4.263675 4.518085 2.436197 6.576402 6.313243 0.000000 7.742400 7.246380 3.992876 2.472190 5.505373 3.755673 2.818809 2.682196 3.733711 4.412583 4.614401 2.116480 5.097127 5.407342 6.473977 6.216398 1.083602 6.850974 4.566285 3.459438 4.309705 3.082856 4.892141 5.466854 1.851034 0.000000 2.862093 2.863088 7.431911 6.165682 6.143281 5.297150 7.561533 6.198055 8.480672 6.201309 3.870048 8.398915 3.411149 3.411280 2.157251 2.156852 8.439640 1.080750 8.159842 8.731987 9.433934 9.215954 4.299171 4.299835 9.286193 7.813878 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5938,-2.4871,.5788;-3.209,2.8569,-.2471;2.8962,-1.0591,-.9611;1.6564,1.7068,.8217;1.0244,-2.152,-1.5789;.9328,-.1963,-.3068;3.235,.1176,-.1636;1.8704,.6905,.2103;4.0264,1.0861,-1.0391;1.5627,-1.2476,-1.0149;-.4817,-.0761,-.1603;4.0278,-.36,1.0317;-1.0722,1.1821,-.2756;-1.2432,-1.2137,.1065;-2.6174,-1.0681,.2503;-2.4487,1.2821,-.1122;3.8787,.0479,2.2872;-3.2429,.1705,.1481;3.4689,1.3245,-1.9477;4.212,2.0031,-.4784;4.9796,.6343,-1.3183;4.7896,-1.0877,.7655;-.4763,2.061,-.4684;-.782,-2.1868,.1803;4.5198,-.3421,3.069;3.135,.782,2.5739;-4.3128,.2657,.2674; 0.5187067 0.2075893 0.1688250 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= 466 RedAO= T EigKep= 1.34D-06 NBF= 466 NBsUse= 465 1.00D-06 EigRej= 8.51D-07 NBFU= 465 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= 479 479 479 479 479 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.81378038297 -1663.81378038296 0.000000000009 -1663.81378038 2 1.658733019923e+03 -6.942295252168e+03 2.109169761849e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324143264 LenY= 11323908524 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 4.8042 258.07 0.0089 0.000 72 75 -0.35905 72 76 0.11175 73 74 0.58184 -1663.63722872 2 Singlet-A 5.0940 243.39 0.0046 0.000 70 74 -0.24059 70 76 -0.14046 71 74 0.50961 71 76 0.25647 71 77 0.11446 72 75 0.10989 73 76 0.15492 3 Singlet-A 5.2656 235.46 0.0803 0.000 72 74 0.64367 73 75 0.23978 4 Singlet-A 5.3933 229.88 0.0145 0.000 71 74 -0.17082 72 74 -0.11400 72 75 0.18457 73 74 0.25341 73 75 0.17374 73 76 0.54717 73 77 0.11072 5 Singlet-A 5.5856 221.97 0.0227 0.000 72 75 0.25318 72 76 0.51591 73 75 -0.37879 6 Singlet-A 5.8422 212.22 0.0095 0.000 70 74 0.19111 70 75 0.10499 70 76 0.23115 71 74 0.39535 71 75 -0.20044 71 76 -0.32884 73 78 -0.20211 7 Singlet-A 5.8559 211.73 0.0526 0.000 71 74 0.14412 71 76 -0.14279 73 75 0.12957 73 78 0.61745 8 Singlet-A 5.9237 209.30 0.3925 0.000 70 74 -0.10555 71 76 -0.16572 72 74 -0.18540 72 75 0.20828 72 76 0.20805 72 77 -0.16564 73 75 0.35010 73 76 -0.27700 73 77 0.15735 73 78 -0.22932 9 Singlet-A 5.9264 209.21 0.0751 0.000 70 74 -0.30551 71 75 -0.10049 71 76 -0.18521 72 76 -0.20393 73 75 -0.24510 73 77 0.43533 10 Singlet-A 5.9404 208.71 0.0288 0.000 70 74 0.43570 71 75 0.16848 71 76 0.23647 71 77 0.11459 72 75 0.10581 73 76 -0.11422 73 77 0.37919 PT7787.400S 2023-01-13T04:48:40.000 -101.57056 -101.56982 -19.20265 -19.14860 -19.13900 -14.41169 -10.36271 -10.32661 -10.29021 -10.26590 -10.26563 -10.26350 -10.21432 -10.21314 -10.21268 -10.21149 -10.20072 -10.19686 -9.48511 -9.48437 -7.24984 -7.24911 -7.23989 -7.23951 -7.23915 -7.23876 -1.16334 -1.09811 -1.07107 -0.99698 -0.92756 -0.89167 -0.85335 -0.84775 -0.78630 -0.77694 -0.76371 -0.71047 -0.69246 -0.66541 -0.62628 -0.61637 -0.60595 -0.56170 -0.54045 -0.53585 -0.51890 -0.49386 -0.49353 -0.48072 -0.47407 -0.47180 -0.46155 -0.45088 -0.44502 -0.43719 -0.43214 -0.42702 -0.41813 -0.41606 -0.40643 -0.39233 -0.38022 -0.36098 -0.33909 -0.33739 -0.33220 -0.33032 -0.32090 -0.31253 -0.29447 -0.27461 -0.26976 -0.06173 -0.04799 -0.04404 -0.03367 -0.01614 -0.00697 0.00398 0.00910 0.01454 0.02030 0.02230 0.02340 0.02919 0.04128 0.04352 0.04621 0.05014 0.05513 0.05680 0.06212 0.06778 0.07546 0.08073 0.08410 0.08688 0.08793 0.09474 0.09598 0.10127 0.10214 0.10682 0.11535 0.11660 0.12074 0.12303 0.12358 0.12723 0.12846 0.13234 0.14557 0.14779 0.15041 0.15237 0.16067 0.16679 0.17115 0.17341 0.17594 0.17756 0.17940 0.18078 0.18409 0.18991 0.19320 0.19741 0.19830 0.20125 0.20603 0.20810 0.21134 0.22028 0.22644 0.22920 0.23499 0.23669 0.23854 0.24187 0.24564 0.25049 0.25342 0.26043 0.26576 0.26926 0.27231 0.27760 0.28065 0.28412 0.28850 0.29209 0.30033 0.30242 0.30446 0.30986 0.31634 0.32067 0.32588 0.33500 0.34244 0.34437 0.34814 0.35182 0.35646 0.37053 0.37738 0.38080 0.39172 0.39952 0.41318 0.42772 0.43028 0.43241 0.44561 0.45059 0.45126 0.45761 0.46336 0.46729 0.47784 0.48573 0.49083 0.50070 0.50996 0.51488 0.52390 0.52924 0.53771 0.54341 0.54703 0.55786 0.57562 0.58337 0.58846 0.59288 0.60395 0.60492 0.61656 0.61844 0.62431 0.63876 0.64438 0.64627 0.65278 0.66134 0.66913 0.67510 0.67911 0.69015 0.70017 0.70427 0.70745 0.71116 0.72059 0.72747 0.73771 0.74973 0.76320 0.77472 0.78811 0.80076 0.81795 0.82426 0.83272 0.84148 0.84402 0.84848 0.85130 0.85523 0.86078 0.86427 0.86763 0.88179 0.88354 0.88983 0.91338 0.92312 0.93595 0.93730 0.94916 0.95179 0.95982 0.97210 0.99016 1.00405 1.01575 1.04138 1.05256 1.06693 1.08023 1.08364 1.08959 1.09274 1.11206 1.12206 1.13134 1.14274 1.15801 1.17830 1.19415 1.20214 1.20738 1.21460 1.22330 1.23118 1.24214 1.24685 1.25853 1.26718 1.27998 1.29087 1.31528 1.33036 1.36358 1.36900 1.38148 1.39053 1.41135 1.43322 1.45446 1.46068 1.47343 1.48297 1.50358 1.51639 1.52727 1.53228 1.54478 1.54720 1.55776 1.56813 1.58495 1.59338 1.60344 1.62155 1.62496 1.64057 1.65839 1.66579 1.67833 1.68469 1.69950 1.70825 1.73661 1.75152 1.77130 1.77528 1.78974 1.79817 1.81683 1.82086 1.84794 1.87006 1.88459 1.89588 1.90622 1.92128 1.93037 1.94191 1.95968 1.96186 1.97780 1.98946 2.01975 2.02362 2.03516 2.05152 2.07714 2.09486 2.12568 2.13052 2.14056 2.15671 2.17739 2.18064 2.19586 2.22231 2.25919 2.27007 2.28449 2.28598 2.30715 2.31777 2.33435 2.35339 2.40413 2.42181 2.43189 2.45388 2.48470 2.49422 2.49833 2.52377 2.53604 2.54565 2.54878 2.56875 2.60051 2.61190 2.61763 2.63433 2.64818 2.65930 2.66534 2.69172 2.69543 2.71970 2.73558 2.73944 2.74804 2.76907 2.77234 2.77623 2.79736 2.81339 2.82196 2.83529 2.85042 2.86036 2.88093 2.90229 2.91221 2.92315 2.93488 2.94937 2.95229 2.99491 3.03116 3.06035 3.06486 3.09296 3.10018 3.13044 3.15660 3.15872 3.21111 3.22036 3.26718 3.33304 3.33704 3.35842 3.37847 3.43297 3.47633 3.49606 3.51305 3.53559 3.57053 3.59764 3.60675 3.71491 3.74723 3.78281 3.78910 3.79978 3.82543 3.89261 3.94117 3.96678 3.98891 4.07120 4.10001 4.11127 4.13230 4.20718 4.29926 4.81022 4.82366 4.99999 5.05757 5.07037 5.10992 5.18290 5.26324 5.37863 5.69834 5.78318 5.90267 9.75891 9.78566 23.50696 23.70320 23.75710 23.84112 23.85510 23.88247 23.91810 23.93679 24.03863 24.04180 24.13041 24.25384 25.81707 25.82454 26.08671 26.17247 26.59229 26.59958 35.52583 49.90032 49.99662 50.06442 215.74782 215.77955 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H 0.408888 0.417550 0.012686 -0.263476 -0.293154 0.213207 0.076807 -0.230877 -0.354011 0.260282 -1.278883 -0.084127 -0.309099 -0.381558 0.755886 0.934959 -0.291523 -1.071923 0.165192 0.186190 0.169654 0.152133 0.158008 0.165016 0.145981 0.160852 0.175340 -0.00000 2.7118 1.2450 0.9542 3.1328 -104.8857 -128.8714 -120.0226 1.9715 1.9687 -8.8914 13.0408 -10.9448 -2.0960 1.9715 1.9687 -8.8914 53.4830 3.2105 7.7140 -4.1720 3.2517 8.5489 13.2688 9.2176 4.9662 -17.0056 -5364.7717 -1893.0873 -645.5676 -32.6771 1.3530 8.7701 -38.6030 27.7887 -5.2955 -1298.1501 -1028.7542 -457.6930 -39.3225 -2.9314 9.3646 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Electronic spectrum vinclozolin CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8137804 RMSD=2.912e-10 PG=C01 [X(C12H9Cl2N1O3)] 0 3.4528815966 -1.9602852471 -1.6647606029 0 3.1124993225 2.5714657584 1.2908165205 0 -2.9749304292 -1.3651829583 0.5397134699 0 -1.7907396587 1.9027423634 0.0068318253 0 -1.0857430633 -2.5930868977 0.5928601528 0 -1.0333687174 -0.286912015 0.2316511691 0 -3.3382222537 0.0308177815 0.3062239388 0 -1.9860121517 0.7227372864 0.1547995787 0 -4.0956167314 0.5463623646 1.5274213813 0 -1.6409818557 -1.5434442117 0.4671759706 0 0.3754570507 -0.1005941303 0.1003701776 0 -4.173926032 0.0755287646 -0.9528224146 0 0.9732636434 1.0068097398 0.7014672325 0 1.1239037124 -1.0199473811 -0.6343448552 0 2.4926056355 -0.8120683836 -0.7513473597 0 2.3434487625 1.1812399005 0.5478207183 0 -4.0678204275 0.963581709 -1.9351000808 0 3.1248078229 0.2833160835 -0.1714181517 0 -3.5059093773 0.3981962513 2.4349096048 0 -4.2982492075 1.6102804939 1.3982816682 0 -5.0397344029 0.0085237214 1.6284263647 0 -4.9279513202 -0.7063830611 -0.983045283 0 0.3870087573 1.7225267658 1.2571398829 0 0.6576864625 -1.882845885 -1.0850919855 0 -4.7371130652 0.9205647697 -2.7862865386 0 -3.3326083631 1.7594702389 -1.9203007146 0 4.1901505334 0.4316105886 -0.276652999 Gaussian 16 13-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C12H9Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.4529,-1.9603,-1.6648;3.1125,2.5715,1.2908;-2.9749,-1.3652,.5397;-1.7907,1.9027,.0068;-1.0857,-2.5931,.5929;-1.0334,-.2869,.2317;-3.3382,.0308,.3062;-1.986,.7227,.1548;-4.0956,.5464,1.5274;-1.641,-1.5434,.4672;.3755,-.1006,.1004;-4.1739,.0755,-.9528;.9733,1.0068,.7015;1.1239,-1.0199,-.6343;2.4926,-.8121,-.7513;2.3434,1.1812,.5478;-4.0678,.9636,-1.9351;3.1248,.2833,-.1714;-3.5059,.3982,2.4349;-4.2982,1.6103,1.3983;-5.0397,.0085,1.6284;-4.928,-.7064,-.983;.387,1.7225,1.2571;.6577,-1.8828,-1.0851;-4.7371,.9206,-2.7863;-3.3326,1.7595,-1.9203;4.1902,.4316,-.2767; oldchk=/home/apulgar/almacen/pesticidas/E2-E3/vinclozolin/gaussian/gas/CONF3/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point vinclozolin CONF3 gas 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 907 A 799 A 799 1177 907 73 73 1510.6090906887 27 27 27 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 -0.0304006755 0.000000 5.421076 0.000000 6.821336 7.288221 0.000000 6.724044 5.112491 3.516476 0.000000 5.108464 6.692159 2.253797 4.588347 0.000000 5.150048 5.145909 2.242149 2.327819 2.334878 0.000000 7.346316 7.002580 1.461272 2.447129 3.469971 2.327845 0.000000 6.331743 5.541042 2.342121 1.205171 3.463679 1.390262 1.526484 0.000000 8.570480 7.490925 2.426007 3.076429 4.448470 3.427934 1.526681 2.523020 0.000000 5.537721 6.340856 1.347760 3.480021 1.194084 1.415464 2.320524 2.313483 3.393618 0.000000 4.005581 4.006054 3.607950 2.952036 2.930900 1.427144 3.721701 2.501474 4.737671 2.506469 0.000000 7.925881 8.022195 2.396018 3.152653 4.364346 3.376010 1.511819 2.536271 2.525753 3.324647 4.673020 0.000000 4.533342 2.715108 4.608769 2.987462 4.148561 2.433314 4.438208 3.022723 5.156332 3.659640 1.394645 5.486121 0.000000 2.714798 4.534204 4.277621 4.177124 2.977136 2.437440 4.679674 3.651202 5.862589 3.021918 1.394700 5.419271 2.432043 0.000000 1.753527 4.000376 5.645062 5.127580 4.217049 3.697914 5.985605 4.820244 7.102309 4.371070 2.390384 6.728378 2.779818 1.389334 0.000000 3.999442 1.753913 5.896566 4.231400 5.099699 3.695718 5.802002 4.371375 6.544024 4.827639 2.390879 6.778695 1.389763 2.780293 2.383981 0.000000 8.073601 8.034228 3.569630 3.136594 5.285193 3.932740 2.534935 2.959664 3.487678 4.236231 5.001832 1.328445 5.689102 5.707920 6.898797 6.878709 0.000000 2.715042 2.715495 6.358464 5.178506 5.156215 4.216403 6.485573 5.140038 7.422249 5.143696 2.789298 7.343384 2.431977 2.432368 1.391354 1.390717 7.436884 0.000000 8.413947 7.059418 2.642577 3.331821 4.265926 3.381890 2.166654 2.759405 1.092357 3.334651 4.556739 3.468009 4.841304 5.732942 6.899214 6.195906 4.442115 7.125486 0.000000 9.067039 7.473595 3.367743 2.882581 5.351373 3.952191 2.146845 2.771357 1.090715 4.227766 5.143462 2.810447 5.351502 6.359985 7.523589 6.709658 3.403344 7.702374 1.780884 0.000000 9.319110 8.552284 2.708465 4.095559 4.845082 4.253143 2.154962 3.465097 1.091252 3.912624 5.627714 2.723409 6.165385 6.645925 7.941841 7.553434 3.815164 8.365088 1.776198 1.779998 0.000000 8.501492 8.975722 2.562636 4.198749 4.561326 4.101124 2.175527 3.462959 2.926533 3.688900 5.446734 1.086671 6.371574 6.069997 7.424926 7.666807 2.105948 8.153844 3.863252 3.381445 2.709866 0.000000 5.612502 2.854843 4.620745 2.517605 4.608122 2.665885 4.200413 2.801064 4.642235 3.924711 2.159171 5.329039 1.079221 3.412022 3.858981 2.150298 5.532802 3.407000 4.277360 4.688727 5.703087 6.258341 0.000000 2.855719 5.613550 4.012963 4.638725 2.521807 2.672169 4.643830 3.913507 5.943077 2.794388 2.159026 5.215094 3.411963 1.079410 2.150553 3.859640 5.581674 3.407895 5.910084 6.552128 6.587948 5.709100 4.307903 0.000000 8.754035 8.998036 4.403658 4.176996 6.090721 4.927846 3.508870 4.032081 4.377170 5.122732 5.959356 2.095914 6.691806 6.538192 7.707907 7.830618 1.083661 8.309839 5.389770 4.263675 4.518085 2.436197 6.576402 6.313243 0.000000 7.742400 7.246380 3.992876 2.472190 5.505373 3.755673 2.818809 2.682196 3.733711 4.412583 4.614401 2.116480 5.097127 5.407342 6.473977 6.216398 1.083602 6.850974 4.566285 3.459438 4.309705 3.082856 4.892141 5.466854 1.851034 0.000000 2.862093 2.863088 7.431911 6.165682 6.143281 5.297150 7.561533 6.198055 8.480672 6.201309 3.870048 8.398915 3.411149 3.411280 2.157251 2.156852 8.439640 1.080750 8.159842 8.731987 9.433934 9.215954 4.299171 4.299835 9.286193 7.813878 0.000000 C12H9Cl2NO3 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 0 277.03929999999986 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;1;2;6;3;4;5;19;20;21;22;23;24;25;26;27/rA:27nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5938,-2.4871,.5788;-3.209,2.8569,-.2471;2.8962,-1.0591,-.9611;1.6564,1.7068,.8217;1.0244,-2.152,-1.5789;.9328,-.1963,-.3068;3.235,.1176,-.1636;1.8704,.6905,.2103;4.0264,1.0861,-1.0391;1.5627,-1.2476,-1.0149;-.4817,-.0761,-.1603;4.0278,-.36,1.0317;-1.0722,1.1821,-.2756;-1.2432,-1.2137,.1065;-2.6174,-1.0681,.2503;-2.4487,1.2821,-.1122;3.8787,.0479,2.2872;-3.2429,.1705,.1481;3.4689,1.3245,-1.9477;4.212,2.0031,-.4784;4.9796,.6343,-1.3183;4.7896,-1.0877,.7655;-.4763,2.061,-.4684;-.782,-2.1868,.1803;4.5198,-.3421,3.069;3.135,.782,2.5739;-4.3128,.2657,.2674; 0.5187067 0.2075893 0.1688250 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= 799 RedAO= T EigKep= 1.20D-06 NBF= 799 NBsUse= 797 1.00D-06 EigRej= 8.66D-07 NBFU= 797 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= 894 894 894 894 894 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1663.81650339181 -1663.87752114654 -0.061017754727 -1663.87720644145 0.000314705093 -1663.87800147242 -0.000795030975 -1663.87804143598 -0.000039963552 -1663.87804823343 -0.000006797455 -1663.87804975232 -0.000001518885 -1663.87804981224 -0.000000059926 -1663.87804983146 -0.000000019217 -1663.87804983200 -0.000000000542 -1663.87804983214 -0.000000000135 -1663.87804983237 -0.000000000233 -1663.87804983231 0.000000000061 -1663.87804983 13 1.658451939616e+03 -6.942472293731e+03 2.109563614270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322960160 LenY= 11322136604 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. PT7471.800S 2023-01-13T05:04:16.000 -101.56817 -101.56746 -19.20203 -19.14620 -19.13701 -14.40908 -10.35874 -10.32262 -10.28780 -10.26329 -10.26303 -10.26065 -10.21164 -10.21064 -10.21016 -10.20981 -10.19889 -10.19521 -9.48287 -9.48216 -7.24685 -7.24615 -7.23806 -7.23765 -7.23735 -7.23693 -1.15879 -1.09301 -1.06654 -0.99324 -0.92382 -0.88791 -0.85067 -0.84481 -0.78336 -0.77498 -0.76102 -0.70779 -0.68944 -0.66248 -0.62378 -0.61367 -0.60377 -0.55904 -0.53843 -0.53338 -0.51630 -0.49187 -0.49167 -0.47902 -0.47178 -0.46978 -0.45893 -0.44954 -0.44328 -0.43589 -0.43086 -0.42586 -0.41700 -0.41374 -0.40364 -0.39117 -0.37949 -0.35971 -0.33800 -0.33656 -0.33085 -0.32913 -0.31985 -0.31152 -0.29331 -0.27341 -0.26860 -0.06111 -0.04842 -0.04284 -0.03324 -0.01797 -0.00747 0.00331 0.00843 0.01349 0.01925 0.02115 0.02375 0.02773 0.04013 0.04202 0.04470 0.04904 0.05313 0.05530 0.06051 0.06597 0.07403 0.07875 0.08255 0.08493 0.08730 0.09258 0.09459 0.09867 0.10031 0.10469 0.11241 0.11351 0.11805 0.12044 0.12193 0.12440 0.12576 0.12811 0.14162 0.14285 0.14737 0.14869 0.15646 0.16202 0.16505 0.16845 0.17164 0.17283 0.17477 0.17510 0.17857 0.18416 0.18842 0.18933 0.19423 0.19577 0.19888 0.20208 0.20659 0.21383 0.21601 0.21982 0.22580 0.22897 0.23050 0.23267 0.23831 0.24398 0.24638 0.25013 0.25270 0.25701 0.26127 0.26406 0.26755 0.26855 0.27267 0.27665 0.28070 0.28484 0.28804 0.29468 0.30153 0.30329 0.30932 0.31018 0.31542 0.31981 0.32272 0.32520 0.32894 0.33296 0.34424 0.34647 0.34875 0.34977 0.35711 0.35785 0.36544 0.36989 0.37456 0.37787 0.38063 0.38421 0.39453 0.40093 0.40301 0.40678 0.41161 0.41605 0.42402 0.42667 0.43153 0.43387 0.43648 0.44013 0.44500 0.44691 0.45244 0.45278 0.45795 0.46263 0.47028 0.47558 0.48173 0.49096 0.49647 0.49871 0.50959 0.51093 0.51644 0.52056 0.52703 0.53604 0.54068 0.54390 0.54919 0.55431 0.55875 0.56250 0.56428 0.57039 0.57455 0.57770 0.58346 0.58636 0.59019 0.59771 0.59845 0.60575 0.60751 0.61372 0.62210 0.62358 0.62445 0.63509 0.63945 0.64329 0.64627 0.65573 0.66793 0.67891 0.68006 0.68497 0.68725 0.69143 0.69532 0.70212 0.71263 0.71544 0.72860 0.73207 0.73753 0.74169 0.75839 0.75878 0.76903 0.77525 0.78170 0.78543 0.79666 0.79742 0.80391 0.80801 0.81221 0.82118 0.83056 0.84032 0.84844 0.85508 0.85886 0.86557 0.87334 0.88560 0.89532 0.90530 0.91320 0.91768 0.92588 0.93261 0.94592 0.95005 0.95514 0.96245 0.97383 0.98211 0.99000 1.00121 1.01835 1.01994 1.02695 1.03162 1.04929 1.05226 1.06442 1.06691 1.06956 1.07503 1.08077 1.08474 1.09170 1.10458 1.10931 1.10963 1.11445 1.11748 1.12416 1.12817 1.13474 1.13915 1.14319 1.14859 1.15181 1.15726 1.16109 1.16240 1.17658 1.18174 1.18657 1.19445 1.19925 1.20125 1.20692 1.21444 1.21715 1.22843 1.23326 1.24208 1.24773 1.25155 1.26303 1.26448 1.27362 1.27922 1.28138 1.28663 1.29229 1.30092 1.30606 1.31076 1.31337 1.32411 1.32522 1.33260 1.33458 1.34049 1.34561 1.35500 1.36166 1.36754 1.37098 1.38007 1.39431 1.39777 1.40012 1.40567 1.41156 1.42152 1.43208 1.43770 1.44870 1.45977 1.47894 1.48425 1.49256 1.49421 1.50430 1.50498 1.51282 1.51400 1.52353 1.53660 1.54364 1.55386 1.56319 1.57308 1.57772 1.60699 1.61370 1.62552 1.63053 1.64274 1.65069 1.65910 1.66811 1.68176 1.69849 1.70734 1.71419 1.73205 1.74938 1.75053 1.76802 1.77758 1.78852 1.79577 1.80223 1.81375 1.83315 1.83354 1.83647 1.85437 1.86645 1.88897 1.89635 1.91463 1.91984 1.93935 1.94546 1.95051 1.96506 1.98679 1.99748 2.02039 2.03254 2.03780 2.04131 2.04897 2.07290 2.08261 2.09440 2.09935 2.10205 2.10854 2.12555 2.12932 2.13297 2.14625 2.16218 2.16459 2.17554 2.18679 2.19060 2.19411 2.20071 2.20947 2.21295 2.22328 2.23945 2.24695 2.26096 2.27609 2.28541 2.30868 2.30923 2.32941 2.34182 2.34233 2.36386 2.37132 2.39545 2.39819 2.40220 2.42483 2.43177 2.45044 2.46556 2.48527 2.49731 2.50671 2.50953 2.53513 2.54976 2.56748 2.58078 2.59543 2.61665 2.63183 2.67381 2.70080 2.74131 2.75749 2.76972 2.77580 2.77937 2.79329 2.80572 2.81070 2.81736 2.82626 2.82902 2.83529 2.83701 2.84895 2.85224 2.86107 2.88068 2.88231 2.88779 2.89623 2.90726 2.91278 2.92720 2.92995 2.93483 2.94185 2.95618 2.95934 2.96635 2.97462 2.98322 2.99619 3.00341 3.00785 3.04294 3.05527 3.05862 3.07831 3.09439 3.10248 3.11154 3.11685 3.13757 3.14257 3.16995 3.18623 3.18937 3.19322 3.20322 3.21455 3.22499 3.23535 3.25055 3.26594 3.26917 3.27736 3.28561 3.30239 3.31064 3.32549 3.32862 3.33932 3.34713 3.36790 3.37778 3.38635 3.40107 3.41695 3.42017 3.43401 3.43786 3.44400 3.44981 3.49281 3.51247 3.53017 3.53121 3.55222 3.55938 3.56983 3.57599 3.59199 3.60507 3.61353 3.61818 3.63181 3.64218 3.65302 3.65563 3.67892 3.68796 3.70278 3.71477 3.73862 3.76396 3.77618 3.78885 3.80264 3.81815 3.82041 3.84135 3.85937 3.87050 3.88212 3.91701 3.92979 3.93662 3.95642 3.98216 3.99891 4.00907 4.03752 4.04765 4.07521 4.08723 4.09116 4.12618 4.13581 4.16633 4.17628 4.20472 4.21169 4.23252 4.23613 4.25347 4.25978 4.27395 4.28952 4.30355 4.30711 4.30786 4.31156 4.31872 4.33031 4.33425 4.34554 4.36095 4.41215 4.41851 4.42704 4.44995 4.46236 4.47426 4.48834 4.50535 4.51668 4.53016 4.54954 4.55742 4.58144 4.58752 4.61750 4.63067 4.64033 4.67513 4.69563 4.70445 4.72231 4.72832 4.77425 4.77726 4.81429 4.86218 4.89109 4.93758 4.97194 5.00119 5.03223 5.05574 5.08241 5.10251 5.11551 5.12999 5.15013 5.15695 5.18573 5.20244 5.21241 5.22171 5.24179 5.25408 5.26852 5.27282 5.29401 5.37321 5.38565 5.39960 5.44775 5.46811 5.47907 5.49277 5.50538 5.53370 5.54979 5.56166 5.58779 5.60804 5.62833 5.64608 5.66067 5.71264 5.73029 5.74646 5.75366 5.77072 5.79672 5.81992 5.82397 5.88589 5.90935 5.95275 5.97055 6.02519 6.06791 6.10458 6.12461 6.20813 6.25800 6.34154 6.37570 6.38604 6.54395 6.57588 6.75108 6.83346 7.01490 7.08415 7.09489 7.11083 7.12535 7.13312 7.14722 7.15777 7.18890 7.21242 7.24757 7.25593 7.25627 7.26027 7.27008 7.28249 7.29313 7.31300 7.33229 7.34339 7.37917 7.40624 7.41393 7.41716 7.42251 7.43265 7.51642 7.52220 7.53747 7.59200 7.61587 7.63487 7.64627 7.67133 7.70646 7.76046 7.81064 7.83293 7.83820 7.85164 7.90380 7.90946 7.91490 7.93351 8.01601 8.03192 8.05419 8.12787 8.16122 8.22661 8.24138 8.24453 8.28192 8.30099 8.36804 8.38239 8.40414 8.56919 8.61658 8.65691 8.76314 9.33674 10.02300 10.02333 10.51208 10.60005 10.84990 11.36832 11.40855 14.37419 14.40521 14.41078 14.42679 14.45603 14.50972 14.58187 14.67807 14.70249 14.73471 14.84412 14.98148 15.06520 15.14031 15.21340 24.01676 24.15537 24.34931 24.49927 24.90416 24.95693 25.13035 25.17694 25.36345 25.37325 25.76936 25.77133 26.01517 26.06443 27.00581 27.20651 28.08950 28.21647 36.11258 50.26153 50.46895 50.53433 216.01985 216.03547 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 Cl Cl O O O N C C C C C C C C C C C C H H H H H H H H H -0.294742 -0.293268 -0.627112 -0.760461 -0.754854 -0.781680 0.330934 0.663395 -0.323067 1.247536 0.204636 -0.097696 -0.629142 -0.708208 1.557242 1.635398 -0.333887 -1.502823 0.170747 0.174269 0.155839 0.145281 0.154340 0.158089 0.163952 0.180439 0.164844 -0.00000 2.7469 1.1901 0.8894 3.1230 -104.6761 -128.3353 -119.4805 1.8210 1.7588 -8.6098 12.8212 -10.8380 -1.9832 1.8210 1.7588 -8.6098 53.5766 2.8939 7.0790 -3.7634 2.7205 7.3117 12.7524 8.9471 4.7264 -16.5212 -5359.4976 -1888.0392 -644.5153 -33.3523 -2.2059 8.2684 -36.5195 25.3969 -4.6969 -1294.6617 -1026.1950 -455.3119 -36.5068 -3.2768 8.8563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-01-13T00:00:00.000 0 Single Point vinclozolin CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1663.8780498 RMSD=4.960e-09 Dipole=-1.0910227,0.5576735,-0.0912081 Quadrupole=9.6039462,-11.7761874,2.1722413,-1.4584022,0.3711442,1.8492426 PG=C01 [X(C12H9Cl2N1O3)] 0 3.4528815966 -1.9602852471 -1.6647606029 0 3.1124993225 2.5714657584 1.2908165205 0 -2.9749304292 -1.3651829583 0.5397134699 0 -1.7907396587 1.9027423634 0.0068318253 0 -1.0857430633 -2.5930868977 0.5928601528 0 -1.0333687174 -0.286912015 0.2316511691 0 -3.3382222537 0.0308177815 0.3062239388 0 -1.9860121517 0.7227372864 0.1547995787 0 -4.0956167314 0.5463623646 1.5274213813 0 -1.6409818557 -1.5434442117 0.4671759706 0 0.3754570507 -0.1005941303 0.1003701776 0 -4.173926032 0.0755287646 -0.9528224146 0 0.9732636434 1.0068097398 0.7014672325 0 1.1239037124 -1.0199473811 -0.6343448552 0 2.4926056355 -0.8120683836 -0.7513473597 0 2.3434487625 1.1812399005 0.5478207183 0 -4.0678204275 0.963581709 -1.9351000808 0 3.1248078229 0.2833160835 -0.1714181517 0 -3.5059093773 0.3981962513 2.4349096048 0 -4.2982492075 1.6102804939 1.3982816682 0 -5.0397344029 0.0085237214 1.6284263647 0 -4.9279513202 -0.7063830611 -0.983045283 0 0.3870087573 1.7225267658 1.2571398829 0 0.6576864625 -1.882845885 -1.0850919855 0 -4.7371130652 0.9205647697 -2.7862865386 0 -3.3326083631 1.7594702389 -1.9203007146 0 4.1901505334 0.4316105886 -0.276652999