Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization pyrifenox_Z CONF51 water EM64L-G16RevC.01 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2894743/Gau-1288.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894743/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF51/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_Z CONF51 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7274 1.7281 1.3635 1.4153 1.2706 1.3274 1.329 1.5002 1.4971 1.0946 1.0943 1.4813 1.3896 1.3894 1.388 1.3889 1.3847 1.3854 1.0822 1.3854 1.0832 1.0855 1.3856 1.0809 1.385 1.0806 1.3853 1.0812 1.0835 1.0924 1.0922 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.0235 112.7643 117.496 113.8343 107.8804 108.3302 110.4955 110.5552 105.3548 119.55 123.5043 116.9457 121.3763 120.3815 118.2401 121.9313 120.6442 117.3991 119.3431 118.8542 121.8001 121.2908 119.5032 119.205 119.1197 120.3572 120.5231 124.2181 116.2104 119.5714 118.3446 120.678 120.9773 118.833 120.2514 120.9155 118.9204 119.5898 121.4897 118.5141 121.1992 120.2865 123.25 116.5692 120.1798 111.9312 111.8947 106.1712 109.0926 108.8254 108.8075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 177.1846 60.8406 -61.9681 179.4572 -179.7249 0.255 -0.0274 -179.942 -0.4776 179.8739 1.0735 -178.9078 124.0793 -55.9019 -122.3431 57.6757 -88.063 90.0553 150.3716 -31.51 34.1351 -147.7466 -81.0288 99.5054 98.9517 -80.5142 -0.2041 -179.607 179.2728 -0.1301 179.8516 -0.4999 0.3692 -179.9822 177.9694 -2.0115 -0.2072 179.8119 -177.8372 2.0747 0.3642 -179.7239 -179.6444 0.5056 -0.2387 179.9113 -0.2309 179.6827 -179.8805 0.0331 -0.2468 179.9379 179.7341 -0.0812 -179.7465 0.3846 0.103 -179.7658 179.9764 -0.1556 0.0634 179.9314 0.6182 -179.7455 -179.5647 0.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 506 A 814 525 1587.2079313099 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.44D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.24D-07 NBFU= 503 Berny optimization. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00652 0.00871 0.01423 0.01607 0.01655 0.01818 0.01867 0.02199 0.02257 0.02260 0.02268 0.02279 0.02283 0.02284 0.02285 0.02298 0.02308 0.02332 0.02392 0.02419 0.02558 0.02640 0.04655 0.06335 0.06545 0.10272 0.10480 0.10785 0.13802 0.14640 0.15989 0.15995 0.16000 0.16000 0.16014 0.16027 0.16046 0.16176 0.16369 0.19323 0.21982 0.22022 0.22345 0.23425 0.23737 0.24227 0.24625 0.24872 0.24925 0.25011 0.25122 0.25285 0.26016 0.28277 0.32642 0.32800 0.34001 0.34309 0.34330 0.34543 0.34565 0.34684 0.35079 0.35416 0.35626 0.35684 0.35752 0.35860 0.35921 0.36090 0.36470 0.42400 0.43394 0.43609 0.43956 0.45915 0.47228 0.47419 0.47759 0.48124 0.48799 0.50150 0.53999 0.58503 0.60328 0.85169 -2.57561850e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32773 3.32957 2.65412 2.71058 2.41548 2.53230 2.53609 2.85585 2.84522 2.07069 2.07020 2.81599 2.63950 2.64123 2.63569 2.63834 2.62857 2.62854 2.04765 2.62998 2.05002 2.05254 2.62690 2.04356 2.62706 2.04459 2.62956 2.04727 2.05032 2.06624 2.06618 2.06019 1.91210 1.96366 2.04567 2.00902 1.86904 1.87354 1.92663 1.92636 1.85158 2.08686 2.16400 2.03224 2.13554 2.08666 2.06074 2.12691 2.10501 2.05119 2.09501 2.05992 2.12817 2.11884 2.07736 2.08698 2.07944 2.09664 2.10710 2.16770 2.03037 2.08512 2.06112 2.10795 2.11411 2.06990 2.10570 2.10758 2.07221 2.08346 2.12751 2.07128 2.11517 2.09673 2.15108 2.03218 2.09992 1.93455 1.93308 1.83788 1.92202 1.91760 1.91712 3.08586 1.05563 -1.08320 3.12848 3.13187 0.00476 0.00003 3.14026 -0.00387 3.14101 0.00410 3.13228 2.15313 -1.00187 -2.14803 0.98015 -1.57529 1.55245 2.58984 -0.56560 0.54850 -2.60694 -1.35824 1.80762 1.79742 -1.31990 0.00138 -3.12669 3.11905 -0.00902 3.13273 -0.01429 0.01437 -3.13265 3.12574 -0.01599 -0.00242 3.13904 -3.12526 0.01773 0.00307 -3.13712 -3.12961 0.00962 -0.00128 3.13795 -0.00923 3.13439 3.13782 -0.00175 -0.00105 3.13908 3.14069 -0.00237 -3.13908 0.00677 0.00489 -3.13245 -3.13895 -0.00164 0.00062 3.13793 0.00441 -3.14059 -3.13573 0.00246 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00010 -0.00010 -0.00010 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 0.00012 0.00014 0.00013 0.00014 0.00013 -0.00025 -0.00026 -0.00026 -0.00027 -0.00026 -0.00027 -0.00005 -0.00006 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00013 0.00012 0.00011 0.00012 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00005 -0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00009 -0.00007 -0.00003 -0.00001 0.00007 0.00004 0.00005 0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00000 -0.00001 0.00003 0.00004 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00019 0.00002 0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00000 -0.00001 0.00000 0.00017 0.00010 0.00018 0.00011 0.00018 0.00010 -0.00024 -0.00027 -0.00026 -0.00030 -0.00024 -0.00028 -0.00015 -0.00013 -0.00007 -0.00006 0.00009 0.00005 0.00007 0.00004 -0.00005 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00000 -0.00000 0.00003 0.00005 -0.00000 0.00001 -0.00005 -0.00004 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 0.00003 0.00005 0.00004 0.00001 -0.00000 -0.00000 -0.00001 3.32773 3.32957 2.65411 2.71060 2.41548 2.53228 2.53608 2.85583 2.84523 2.07069 2.07020 2.81599 2.63948 2.64123 2.63568 2.63833 2.62857 2.62855 2.04765 2.62998 2.05002 2.05255 2.62690 2.04355 2.62704 2.04458 2.62955 2.04727 2.05032 2.06623 2.06617 2.06018 1.91209 1.96366 2.04569 2.00900 1.86906 1.87355 1.92663 1.92637 1.85156 2.08687 2.16399 2.03224 2.13554 2.08666 2.06074 2.12692 2.10500 2.05118 2.09499 2.05992 2.12820 2.11883 2.07737 2.08697 2.07945 2.09665 2.10709 2.16769 2.03037 2.08512 2.06109 2.10798 2.11412 2.06990 2.10570 2.10759 2.07220 2.08345 2.12753 2.07128 2.11517 2.09674 2.15107 2.03218 2.09992 1.93454 1.93307 1.83788 1.92204 1.91760 1.91712 3.08568 1.05565 -1.08319 3.12850 3.13183 0.00480 0.00003 3.14025 -0.00388 3.14101 0.00427 3.13238 2.15331 -1.00176 -2.14785 0.98026 -1.57553 1.55218 2.58958 -0.56590 0.54826 -2.60721 -1.35839 1.80749 1.79735 -1.31996 0.00147 -3.12664 3.11912 -0.00898 3.13268 -0.01433 0.01433 -3.13267 3.12570 -0.01603 -0.00242 3.13904 -3.12523 0.01778 0.00307 -3.13711 -3.12966 0.00958 -0.00129 3.13794 -0.00923 3.13438 3.13781 -0.00177 -0.00105 3.13909 3.14068 -0.00237 -3.13910 0.00675 0.00485 -3.13248 -3.13891 -0.00161 0.00067 3.13797 0.00442 -3.14059 -3.13573 0.00244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000754 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.782480e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.761 1.7619 1.4045 1.4344 1.2782 1.34 1.342 1.5112 1.5056 1.0958 1.0955 1.4902 1.3968 1.3977 1.3947 1.3961 1.391 1.391 1.0836 1.3917 1.0848 1.0862 1.3901 1.0814 1.3902 1.0819 1.3915 1.0834 1.085 1.0934 1.0934 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5552 112.5095 117.2083 115.1085 107.0879 107.346 110.3876 110.3724 106.0878 119.5683 123.9879 116.4389 122.3576 119.5565 118.0718 121.8631 120.608 117.5243 120.0354 118.0248 121.9354 121.4005 119.0238 119.575 119.1433 120.1287 120.728 124.1998 116.3316 119.4685 118.0936 120.7769 121.1294 118.5965 120.6478 120.7556 118.7287 119.3736 121.8973 118.6758 121.1902 120.134 123.2479 116.4352 120.3166 110.8413 110.7572 105.3029 110.1239 109.8702 109.8427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 176.8069 60.4832 -62.0628 179.2485 179.4427 0.2725 0.0015 179.9234 -0.2216 179.9664 0.2348 179.4664 123.3653 -57.4031 -123.0729 56.1587 -90.2577 88.9491 148.3867 -32.4066 31.4268 -149.3664 -77.8215 103.569 102.9845 -75.625 0.079 -179.1463 178.7082 -0.5171 179.4919 -0.8187 0.8231 -179.4875 179.0918 -0.9162 -0.1384 179.8537 -179.0643 1.0161 0.176 -179.7436 -179.3134 0.5512 -0.0732 179.7914 -0.5287 179.5874 179.7836 -0.1003 -0.0599 179.856 179.9481 -0.1361 -179.8559 0.388 0.28 -179.4761 -179.8484 -0.0938 0.0354 179.79 0.2527 -179.9423 -179.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0313501288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.362748 0.000000 3.451968 6.327653 0.000000 3.427207 6.772045 1.363547 0.000000 5.896901 10.313004 5.538365 4.315934 0.000000 3.782665 6.793580 3.606642 2.396935 3.753701 0.000000 3.016981 5.984439 2.194197 1.270613 4.528747 1.500213 0.000000 2.695789 4.503109 2.616029 2.426278 5.923352 2.541480 1.481350 0.000000 4.714289 8.252429 4.107897 2.744661 2.400947 1.497105 2.511400 3.865732 0.000000 1.727383 3.968183 3.164266 3.253321 6.517679 3.465683 2.503758 1.389576 4.750511 0.000000 3.977870 3.978153 3.414523 3.362163 6.906394 3.301269 2.491305 1.389375 4.645158 2.385019 0.000000 5.940811 9.052686 4.635242 3.346102 2.777415 2.523128 3.348554 4.698292 1.388049 5.786100 5.200572 0.000000 4.749295 9.015510 4.661389 3.379742 1.327359 2.508035 3.349264 4.678504 1.388943 5.259861 5.687841 2.372813 0.000000 2.685101 2.687361 4.234780 4.537327 7.877593 4.682299 3.783682 2.424075 6.051437 1.384686 2.777055 7.045444 6.602483 0.000000 4.494047 2.695962 4.422255 4.613438 8.206155 4.559213 3.772147 2.418466 5.967287 2.766713 1.385359 6.565731 6.952414 2.417210 0.000000 3.967110 1.728081 4.745241 5.072579 8.614817 5.110489 4.256360 2.775038 6.549830 2.378858 2.384985 7.359519 7.327647 1.385577 1.385016 0.000000 6.924269 10.389560 5.534583 4.303289 2.388388 3.781303 4.550872 5.970975 2.391140 6.984942 6.544198 1.385383 2.701498 8.292320 7.919023 8.682857 0.000000 6.855607 10.913834 5.896571 4.675052 1.329026 4.217537 4.991490 6.447350 2.722186 7.251250 7.248512 2.381338 2.270927 8.609586 8.606925 9.195342 1.385325 0.000000 4.450924 7.549707 1.415289 2.276810 5.742282 4.672797 3.424587 4.028993 4.797432 4.476232 4.777838 5.130185 5.148043 5.503154 5.749625 6.047992 5.734849 5.986365 0.000000 3.374774 6.630626 4.199702 3.108594 3.975353 1.094580 2.111184 2.752163 2.141718 3.283257 3.648660 3.372581 2.662598 4.432376 4.712691 5.019977 4.504393 4.697031 5.315469 0.000000 4.555248 6.653422 4.202563 3.104103 4.501149 1.094344 2.116806 2.772071 2.142286 3.874159 3.057898 2.698180 3.354606 4.898529 4.272522 5.041454 4.054503 4.749708 5.333316 1.740708 0.000000 4.835889 4.829642 3.662783 3.449114 6.808415 3.288266 2.692595 2.140658 4.465505 3.368561 1.082187 4.739993 5.675331 3.859231 2.133868 3.364513 6.079360 6.955684 4.912393 3.880370 2.801205 0.000000 6.301989 8.756218 4.701670 3.535135 3.860579 2.748166 3.433658 4.605547 2.149331 5.847070 4.817061 1.083167 3.365721 7.001664 6.154600 7.111298 2.148675 3.371572 5.284147 3.721599 2.532963 4.166304 0.000000 4.080629 8.672102 4.740175 3.584149 2.052517 2.709924 3.422605 4.555217 2.143703 4.855068 5.710718 3.362692 1.085463 6.160186 6.863414 7.037106 3.786622 3.239219 5.311175 2.459057 3.672559 5.896747 4.274339 0.000000 2.830537 2.838699 4.953918 5.325181 8.471738 5.510136 4.650631 3.402187 6.827440 2.147746 3.857904 7.910231 7.218020 1.080854 3.398035 2.151674 9.109934 9.308718 6.111769 5.123818 5.817579 4.940083 7.951005 6.644953 0.000000 5.574693 2.852211 5.235933 5.439931 9.009519 5.324701 4.634282 3.395225 6.695556 3.847354 2.143705 7.140579 7.780640 3.397519 1.080648 2.150352 8.500412 9.305177 6.501222 5.551617 4.864239 2.457848 6.590714 7.774045 4.292912 0.000000 7.902819 11.112108 6.211249 5.067763 3.354692 4.672176 5.374984 6.757331 3.381974 7.857424 7.186052 2.154071 3.781894 9.134707 8.555550 9.423422 1.081171 2.144477 6.305408 5.466438 4.786955 6.594370 2.495586 4.866599 9.997768 9.042850 0.000000 7.797604 11.978835 6.781844 5.627223 2.056291 5.300036 6.035659 7.501040 3.805362 8.279685 8.308550 3.369647 3.239607 9.647360 9.672245 10.257692 2.145258 1.083467 6.711071 5.751623 5.820562 7.995401 4.278033 4.103056 10.322273 10.364348 2.475263 0.000000 5.356998 8.218684 2.085937 2.578348 5.686948 4.861154 3.777262 4.556652 4.778852 5.246816 5.127976 4.808420 5.241408 6.297454 6.192916 6.694129 5.290152 5.684822 1.092359 5.665536 5.409101 5.029953 4.870030 5.615184 7.001803 6.833208 5.700605 6.343758 0.000000 4.346660 8.154076 2.085379 2.586428 5.290795 4.843617 3.755660 4.512386 4.777283 4.781404 5.474123 5.231828 4.824934 5.892920 6.470979 6.634622 5.668947 5.664746 1.092205 5.362217 5.666104 5.686078 5.597149 4.891875 6.382783 7.308967 6.316526 6.310729 1.779511 0.000000 4.820840 7.415573 2.011482 3.191953 6.809751 5.563071 4.198857 4.491082 5.828528 4.766054 5.113996 6.172237 6.192259 5.580081 5.878481 6.070988 6.804208 7.070228 1.088526 6.153605 6.168930 5.330440 6.250740 6.281637 6.103368 6.580626 7.338122 7.775381 1.773562 1.773238 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6666738 0.1483927 0.1450674 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.415083 0.000000 3.423075 6.403591 0.000000 3.459257 6.844649 1.404500 0.000000 6.115107 10.421003 5.659378 4.384344 0.000000 3.924240 6.830086 3.658430 2.413327 3.779218 0.000000 3.087176 6.036500 2.231824 1.278217 4.583686 1.511249 0.000000 2.741201 4.546654 2.649667 2.446219 5.987764 2.551436 1.490159 0.000000 4.888962 8.307829 4.196218 2.792248 2.418288 1.505624 2.545940 3.897902 0.000000 1.760957 4.006064 3.159753 3.271634 6.642865 3.523094 2.529714 1.396762 4.832913 0.000000 4.027864 4.015823 3.497526 3.403262 6.922341 3.260220 2.495768 1.397678 4.623797 2.396205 0.000000 6.118644 9.095051 4.767299 3.439479 2.796864 2.535613 3.406337 4.741261 1.394748 5.870532 5.183280 0.000000 4.945169 9.102247 4.743737 3.413523 1.340037 2.521256 3.379799 4.720292 1.396149 5.361877 5.683465 2.386278 0.000000 2.708796 2.718694 4.246994 4.568105 8.000729 4.729344 3.812456 2.437455 6.123693 1.390981 2.790777 7.114218 6.701604 0.000000 4.540786 2.727612 4.501208 4.660125 8.237033 4.532780 3.785860 2.431899 5.956676 2.780102 1.390966 6.549160 6.964617 2.430475 0.000000 3.998322 1.761931 4.789662 5.109958 8.689180 5.116718 4.274584 2.784732 6.576235 2.385018 2.391330 7.379232 7.380565 1.390097 1.390179 0.000000 7.125909 10.452449 5.692858 4.413353 2.405220 3.800337 4.620128 6.030236 2.402672 7.090355 6.544130 1.391723 2.717802 8.383938 7.919678 8.722682 0.000000 7.078313 11.008949 6.051304 4.775746 1.342043 4.243065 5.061381 6.517607 2.738678 7.377347 7.263277 2.394103 2.289393 8.728100 8.629840 9.261674 1.391504 0.000000 4.415606 7.657193 1.434376 2.319196 5.870166 4.731863 3.470468 4.080291 4.893398 4.489533 4.886492 5.285688 5.230701 5.536065 5.861103 6.121614 5.924715 6.164239 0.000000 3.535460 6.672197 4.238607 3.112076 3.998316 1.095763 2.111337 2.757748 2.148740 3.350154 3.602521 3.378451 2.676867 4.490097 4.683800 5.030184 4.515943 4.717258 5.359840 0.000000 4.673022 6.639324 4.235997 3.113246 4.525957 1.095503 2.114519 2.752549 2.148354 3.899534 2.966211 2.695048 3.372106 4.907458 4.192336 5.001171 4.058691 4.765759 5.381824 1.751032 0.000000 4.884470 4.871391 3.765910 3.488189 6.769190 3.200572 2.681291 2.144109 4.391609 3.378160 1.083571 4.670619 5.618107 3.874339 2.143995 3.375300 6.026934 6.914772 5.045486 3.788754 2.652775 0.000000 6.454722 8.768555 4.830590 3.629885 3.881686 2.755249 3.487808 4.636946 2.154321 5.909550 4.786352 1.084822 3.378774 7.044265 6.117058 7.105997 2.157918 3.386529 5.443153 3.721075 2.518387 4.088024 0.000000 4.270913 8.769411 4.781931 3.578382 2.065589 2.719800 3.430380 4.586399 2.149648 4.953268 5.704649 3.375522 1.086160 6.262831 6.880410 7.095992 3.803704 3.259951 5.343229 2.478238 3.693849 5.839917 4.285704 0.000000 2.841422 2.863831 4.949642 5.353439 8.625099 5.574359 4.683306 3.416185 6.921070 2.154917 3.872161 7.998293 7.344766 1.081405 3.411343 2.157798 9.224369 9.455450 6.123600 5.204943 5.844799 4.955714 8.008589 6.779084 0.000000 5.622678 2.872270 5.334291 5.495640 9.016485 5.283129 4.649256 3.412211 6.664038 3.862047 2.154002 7.098476 7.771972 3.409334 1.081949 2.154422 8.472929 9.300590 6.638992 5.504805 4.764284 2.477336 6.527360 7.772911 4.303852 0.000000 8.103346 11.166107 6.386061 5.191787 3.372820 4.692348 5.450883 6.819764 3.395337 7.961625 7.187995 2.161540 3.800417 9.222498 8.552718 9.458330 1.083370 2.150254 6.522576 5.477388 4.788729 6.547338 2.507091 4.885955 10.106976 9.009940 0.000000 8.028239 12.082590 6.948580 5.735157 2.067543 5.327167 6.110206 7.577601 3.823364 8.413848 8.329783 3.384060 3.259225 9.775415 9.701523 10.332163 2.153522 1.084984 6.906193 5.772934 5.837335 7.960657 4.295227 4.126181 10.480799 10.364753 2.483058 0.000000 5.325895 8.307488 2.090205 2.592938 5.776202 4.892804 3.798770 4.587180 4.841854 5.246202 5.214110 4.940410 5.286280 6.314953 6.282107 6.747553 5.458042 5.830581 1.093408 5.684302 5.436152 5.144718 5.015296 5.610961 7.001896 6.951107 5.905157 6.508483 0.000000 4.287369 8.243316 2.089151 2.604269 5.427823 4.882079 3.775333 4.536155 4.865856 4.775780 5.549008 5.389236 4.903043 5.908959 6.553302 6.686599 5.873983 5.862701 1.093377 5.380961 5.697373 5.778507 5.753297 4.907956 6.382389 7.414982 6.552590 6.533368 1.792663 0.000000 4.755573 7.526453 2.017771 3.232082 6.944328 5.618191 4.241115 4.539221 5.921585 4.766158 5.232078 6.320947 6.279035 5.602398 6.002514 6.147828 6.991728 7.251950 1.090203 6.196301 6.208323 5.480357 6.400522 6.321926 6.097793 6.738411 7.554340 7.978856 1.787291 1.786964 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6342770 0.1466942 0.1409276 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.0402433827 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0309025225 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.0664762387 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0309865179 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.3098941397 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310155313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.7107641653 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310415184 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.7456650951 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310401242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.7453732805 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310430365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.7015565147 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310416127 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.6973696250 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310420367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.7076375626 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310427251 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.7247423119 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310432825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.39D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.53D-07 NBFU= 503 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63699586079 -1645.82227957616 -0.185283715377 -1646.03576010135 -0.213480525182 -1646.04777735823 -0.012017256885 -1646.05295025187 -0.005172893643 -1646.05337762453 -0.000427372651 -1646.05340709720 -0.000029472671 -1646.05341013600 -0.000003038802 -1646.05341047266 -0.000000336659 -1646.05341048909 -0.000000016435 -1646.05341049230 -0.000000003206 -1646.05341049244 -0.000000000146 -1646.05341049254 -0.000000000095 -1646.05341049262 -0.000000000078 -1646.05341049247 0.000000000143 -1646.05341049 15 1.641334195495e+03 -7.051028195172e+03 2.176455837532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 4.31905621e-01 -1.49451887e+00 1.25131225e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005383571 0.002947398 -0.014626659 -0.015112806 -0.002464841 0.000535500 -0.012548410 -0.014902876 -0.003280837 0.015580036 0.009569169 0.001905379 0.005210044 0.003993361 -0.011060668 -0.001051666 0.004263230 0.001592865 -0.006046104 0.008376161 0.004210497 0.001461903 -0.000386717 0.001164954 -0.001892896 0.001007017 0.001093616 -0.003352238 -0.000863814 0.005784052 0.001621564 -0.000211583 0.005246579 -0.000977999 -0.001171295 0.005108545 -0.009084533 0.001063657 -0.004532395 -0.003087724 -0.000121557 -0.004083521 -0.000776661 -0.000921823 0.004681942 0.007612114 0.001364592 -0.000535256 0.002445573 -0.001348944 0.003631045 0.009607578 -0.000455483 0.004341768 0.007955989 -0.011286944 -0.004517081 -0.000455010 0.000013285 -0.001363424 -0.000381649 -0.001081923 0.001234120 0.001173099 0.000224198 0.000515965 -0.000902522 -0.000429538 0.000891985 -0.001101199 0.000009071 -0.000318761 -0.000369264 0.000121928 -0.000560596 -0.001052238 -0.000237173 0.000703238 0.001091643 -0.000247470 0.001090636 0.001457998 0.000083707 -0.000082330 -0.000029504 0.001295294 0.002325341 -0.000460531 0.002464206 -0.001122324 -0.001918160 -0.000664292 0.000025824 0.015580036 0.004899335 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05684078077 -1646.05684250234 -0.000001721564 -1646.05684251109 -0.000000008755 -1646.05684252012 -0.000000009029 -1646.05684252112 -0.000000001002 -1646.05684252121 -0.000000000083 -1646.05684252114 0.000000000070 -1646.05684252129 -0.000000000150 -1646.05684252 8 1.640787095175e+03 -7.017628127996e+03 2.160082261918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51007.500S Thu Nov 25 05:31:11 2021 3.57146594e-01 -1.58548759e+00 1.24065521e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0568425 5.114E-9 4.877E-6 -7.9349928,-0.1106684,8.0456612,-8.0358241,9.1864626,4.7285551 C01 [X(C14H12Cl2N2O1)] -0.352769 -0.2177175 2.0021746 -0.000000010 -0.000000926 0.000001820 -0.000000636 0.000004260 -0.000000637 -0.000004135 0.000003770 0.000005398 0.000000045 -0.000004105 0.000001515 -0.000007965 -0.000008933 0.000019022 -0.000006076 -0.000006306 -0.000000514 0.000002775 0.000005216 -0.000004577 0.000001432 0.000000655 -0.000007176 0.000005569 0.000001737 -0.000001205 0.000002330 0.000002730 0.000007509 0.000005870 0.000001285 0.000000793 -0.000000913 -0.000000913 -0.000002094 0.000015557 -0.000001299 -0.000001707 -0.000007170 0.000002621 -0.000014858 -0.000013627 0.000002742 -0.000003276 0.000009597 0.000002237 0.000007307 0.000000981 -0.000001215 0.000001285 -0.000005006 0.000000763 -0.000013222 0.000006827 -0.000002470 -0.000003950 0.000000618 0.000001750 0.000003351 -0.000000268 0.000002302 -0.000001179 -0.000002193 0.000000341 0.000000533 0.000000758 -0.000000100 0.000000912 0.000000425 0.000000212 -0.000000948 0.000001409 0.000001629 0.000002597 0.000000586 0.000000809 -0.000002122 -0.000000151 -0.000002723 0.000000870 0.000002442 -0.000002955 0.000001933 -0.000004255 -0.000001277 0.000000697 -0.000003318 -0.000001722 0.000002649 -0.000001493 -0.000000114 -0.000000726 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ13 PAULAPLA Optimization pyrifenox_Z CONF51 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_Z CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF51/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.761 1.7619 1.4045 1.4344 1.2782 1.34 1.342 1.5112 1.5056 1.0958 1.0955 1.4902 1.3968 1.3977 1.3947 1.3961 1.391 1.391 1.0836 1.3917 1.0848 1.0862 1.3901 1.0814 1.3902 1.0819 1.3915 1.0834 1.085 1.0934 1.0934 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5552 112.5095 117.2083 115.1085 107.0879 107.346 110.3876 110.3724 106.0878 119.5683 123.9879 116.4389 122.3576 119.5565 118.0718 121.8631 120.608 117.5243 120.0354 118.0248 121.9354 121.4005 119.0238 119.575 119.1433 120.1287 120.728 124.1998 116.3316 119.4685 118.0936 120.7769 121.1294 118.5965 120.6478 120.7556 118.7287 119.3736 121.8973 118.6758 121.1902 120.134 123.2479 116.4352 120.3166 110.8413 110.7572 105.3029 110.1239 109.8702 109.8427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 176.8069 60.4832 -62.0628 179.2485 179.4427 0.2725 0.0015 179.9234 -0.2216 179.9664 0.2348 179.4664 123.3653 -57.4031 -123.0729 56.1587 -90.2577 88.9491 148.3867 -32.4066 31.4268 -149.3664 -77.8215 103.569 102.9845 -75.625 0.079 -179.1463 178.7082 -0.5171 179.4919 -0.8187 0.8231 -179.4875 179.0918 -0.9162 -0.1384 179.8537 -179.0643 1.0161 0.176 -179.7436 -179.3134 0.5512 -0.0732 179.7914 -0.5287 179.5874 179.7836 -0.1003 -0.0599 179.856 179.9481 -0.1361 -179.8559 0.388 0.28 -179.4761 -179.8484 -0.0938 0.0354 179.79 0.2527 -179.9423 -179.6641 0.1409 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00177 0.00411 0.00467 0.00687 0.01250 0.01489 0.01512 0.01687 0.01692 0.01746 0.01869 0.02070 0.02252 0.02415 0.02451 0.02482 0.02755 0.02803 0.02989 0.02994 0.03348 0.03509 0.03851 0.04378 0.04786 0.06748 0.08313 0.08353 0.08844 0.10799 0.11183 0.11640 0.11905 0.12194 0.12785 0.12821 0.13025 0.13350 0.15241 0.15358 0.16640 0.17687 0.17709 0.18000 0.18507 0.18580 0.19179 0.19470 0.19572 0.20575 0.20903 0.21371 0.22435 0.22811 0.24896 0.25372 0.27861 0.28289 0.30590 0.30930 0.32172 0.32410 0.32672 0.33135 0.33965 0.34186 0.34501 0.35097 0.35391 0.35647 0.35887 0.35958 0.36310 0.36484 0.36636 0.41543 0.41761 0.43109 0.43139 0.46270 0.46758 0.46837 0.47568 0.48944 0.50482 0.53481 0.90043 Angle between quadratic step and forces= 76.48 degrees. 1 2 0.00026306 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 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32773 3.32957 2.65412 2.71058 2.41548 2.53230 2.53609 2.85585 2.84522 2.07069 2.07020 2.81599 2.63950 2.64123 2.63569 2.63834 2.62857 2.62854 2.04765 2.62998 2.05002 2.05254 2.62690 2.04356 2.62706 2.04459 2.62956 2.04727 2.05032 2.06624 2.06618 2.06019 1.91210 1.96366 2.04567 2.00902 1.86904 1.87354 1.92663 1.92636 1.85158 2.08686 2.16400 2.03224 2.13554 2.08666 2.06074 2.12691 2.10501 2.05119 2.09501 2.05992 2.12817 2.11884 2.07736 2.08698 2.07944 2.09664 2.10710 2.16770 2.03037 2.08512 2.06112 2.10795 2.11411 2.06990 2.10570 2.10758 2.07221 2.08346 2.12751 2.07128 2.11517 2.09673 2.15108 2.03218 2.09992 1.93455 1.93308 1.83788 1.92202 1.91760 1.91712 3.08586 1.05563 -1.08320 3.12848 3.13187 0.00476 0.00003 3.14026 -0.00387 3.14101 0.00410 3.13228 2.15313 -1.00187 -2.14803 0.98015 -1.57529 1.55245 2.58984 -0.56560 0.54850 -2.60694 -1.35824 1.80762 1.79742 -1.31990 0.00138 -3.12669 3.11905 -0.00902 3.13273 -0.01429 0.01437 -3.13265 3.12574 -0.01599 -0.00242 3.13904 -3.12526 0.01773 0.00307 -3.13712 -3.12961 0.00962 -0.00128 3.13795 -0.00923 3.13439 3.13782 -0.00175 -0.00105 3.13908 3.14069 -0.00237 -3.13908 0.00677 0.00489 -3.13245 -3.13895 -0.00164 0.00062 3.13793 0.00441 -3.14059 -3.13573 0.00246 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00001 -0.00000 0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00025 0.00024 0.00022 0.00024 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00023 0.00016 0.00025 0.00017 0.00023 0.00015 -0.00033 -0.00039 -0.00036 -0.00041 -0.00032 -0.00038 -0.00019 -0.00016 -0.00011 -0.00008 0.00012 0.00008 0.00010 0.00005 -0.00007 -0.00006 -0.00004 -0.00004 -0.00006 -0.00007 -0.00001 -0.00002 0.00006 0.00008 0.00001 0.00003 -0.00006 -0.00005 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00004 -0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00005 -0.00004 0.00004 0.00004 0.00007 0.00007 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00025 0.00024 0.00022 0.00024 -0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00023 0.00016 0.00025 0.00017 0.00023 0.00015 -0.00033 -0.00039 -0.00036 -0.00041 -0.00032 -0.00038 -0.00019 -0.00016 -0.00011 -0.00008 0.00012 0.00008 0.00010 0.00005 -0.00007 -0.00006 -0.00004 -0.00004 -0.00006 -0.00007 -0.00001 -0.00002 0.00006 0.00008 0.00001 0.00003 -0.00006 -0.00005 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00004 -0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00003 -0.00005 -0.00004 0.00004 0.00004 0.00007 0.00007 0.00002 0.00001 0.00000 -0.00001 3.32772 3.32958 2.65412 2.71060 2.41548 2.53227 2.53606 2.85583 2.84523 2.07069 2.07020 2.81600 2.63949 2.64123 2.63568 2.63834 2.62858 2.62856 2.04765 2.62998 2.05002 2.05255 2.62691 2.04355 2.62704 2.04458 2.62956 2.04727 2.05033 2.06624 2.06617 2.06019 1.91209 1.96365 2.04570 2.00900 1.86906 1.87355 1.92663 1.92637 1.85155 2.08688 2.16399 2.03223 2.13554 2.08666 2.06074 2.12692 2.10501 2.05118 2.09499 2.05992 2.12820 2.11883 2.07738 2.08697 2.07945 2.09665 2.10709 2.16768 2.03038 2.08512 2.06109 2.10798 2.11411 2.06990 2.10570 2.10759 2.07220 2.08345 2.12754 2.07128 2.11516 2.09674 2.15107 2.03220 2.09992 1.93453 1.93307 1.83788 1.92205 1.91760 1.91711 3.08562 1.05587 -1.08298 3.12871 3.13183 0.00480 0.00003 3.14025 -0.00389 3.14100 0.00433 3.13244 2.15338 -1.00170 -2.14780 0.98031 -1.57563 1.55207 2.58948 -0.56601 0.54818 -2.60731 -1.35843 1.80746 1.79731 -1.31999 0.00150 -3.12662 3.11914 -0.00897 3.13266 -0.01435 0.01432 -3.13269 3.12568 -0.01606 -0.00243 3.13902 -3.12520 0.01781 0.00308 -3.13709 -3.12967 0.00957 -0.00129 3.13795 -0.00923 3.13436 3.13781 -0.00179 -0.00105 3.13909 3.14069 -0.00235 -3.13911 0.00674 0.00484 -3.13249 -3.13891 -0.00160 0.00069 3.13800 0.00443 -3.14058 -3.13573 0.00245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001072 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.227992e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.761 1.7619 1.4045 1.4344 1.2782 1.34 1.342 1.5112 1.5056 1.0958 1.0955 1.4902 1.3968 1.3977 1.3947 1.3961 1.391 1.391 1.0836 1.3917 1.0848 1.0862 1.3901 1.0814 1.3902 1.0819 1.3915 1.0834 1.085 1.0934 1.0934 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.5552 112.5095 117.2083 115.1085 107.0879 107.346 110.3876 110.3724 106.0878 119.5683 123.9879 116.4389 122.3576 119.5565 118.0718 121.8631 120.608 117.5243 120.0354 118.0248 121.9354 121.4005 119.0238 119.575 119.1433 120.1287 120.728 124.1998 116.3316 119.4685 118.0936 120.7769 121.1294 118.5965 120.6478 120.7556 118.7287 119.3736 121.8973 118.6758 121.1902 120.134 123.2479 116.4352 120.3166 110.8413 110.7572 105.3029 110.1239 109.8702 109.8427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 176.8069 60.4832 -62.0628 179.2485 179.4427 0.2725 0.0015 179.9234 -0.2216 179.9664 0.2348 179.4664 123.3653 -57.4031 -123.0729 56.1587 -90.2577 88.9491 148.3867 -32.4066 31.4268 -149.3664 -77.8215 103.569 102.9845 -75.625 0.079 -179.1463 178.7082 -0.5171 179.4919 -0.8187 0.8231 -179.4875 179.0918 -0.9162 -0.1384 179.8537 -179.0643 1.0161 0.176 -179.7436 -179.3134 0.5512 -0.0732 179.7914 -0.5287 179.5874 179.7836 -0.1003 -0.0599 179.856 179.9481 -0.1361 -179.8559 0.388 0.28 -179.4761 -179.8484 -0.0938 0.0354 179.79 0.2527 -179.9423 -179.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 525 A 506 A 506 814 525 76 76 1570.7247423119 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310432825 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.415083 0.000000 3.423075 6.403591 0.000000 3.459257 6.844649 1.404500 0.000000 6.115107 10.421003 5.659378 4.384344 0.000000 3.924240 6.830086 3.658430 2.413327 3.779218 0.000000 3.087176 6.036500 2.231824 1.278217 4.583686 1.511249 0.000000 2.741201 4.546654 2.649667 2.446219 5.987764 2.551436 1.490159 0.000000 4.888962 8.307829 4.196218 2.792248 2.418288 1.505624 2.545940 3.897902 0.000000 1.760957 4.006064 3.159753 3.271634 6.642865 3.523094 2.529714 1.396762 4.832913 0.000000 4.027864 4.015823 3.497526 3.403262 6.922341 3.260220 2.495768 1.397678 4.623797 2.396205 0.000000 6.118644 9.095051 4.767299 3.439479 2.796864 2.535613 3.406337 4.741261 1.394748 5.870532 5.183280 0.000000 4.945169 9.102247 4.743737 3.413523 1.340037 2.521256 3.379799 4.720292 1.396149 5.361877 5.683465 2.386278 0.000000 2.708796 2.718694 4.246994 4.568105 8.000729 4.729344 3.812456 2.437455 6.123693 1.390981 2.790777 7.114218 6.701604 0.000000 4.540786 2.727612 4.501208 4.660125 8.237033 4.532780 3.785860 2.431899 5.956676 2.780102 1.390966 6.549160 6.964617 2.430475 0.000000 3.998322 1.761931 4.789662 5.109958 8.689180 5.116718 4.274584 2.784732 6.576235 2.385018 2.391330 7.379232 7.380565 1.390097 1.390179 0.000000 7.125909 10.452449 5.692858 4.413353 2.405220 3.800337 4.620128 6.030236 2.402672 7.090355 6.544130 1.391723 2.717802 8.383938 7.919678 8.722682 0.000000 7.078313 11.008949 6.051304 4.775746 1.342043 4.243065 5.061381 6.517607 2.738678 7.377347 7.263277 2.394103 2.289393 8.728100 8.629840 9.261674 1.391504 0.000000 4.415606 7.657193 1.434376 2.319196 5.870166 4.731863 3.470468 4.080291 4.893398 4.489533 4.886492 5.285688 5.230701 5.536065 5.861103 6.121614 5.924715 6.164239 0.000000 3.535460 6.672197 4.238607 3.112076 3.998316 1.095763 2.111337 2.757748 2.148740 3.350154 3.602521 3.378451 2.676867 4.490097 4.683800 5.030184 4.515943 4.717258 5.359840 0.000000 4.673022 6.639324 4.235997 3.113246 4.525957 1.095503 2.114519 2.752549 2.148354 3.899534 2.966211 2.695048 3.372106 4.907458 4.192336 5.001171 4.058691 4.765759 5.381824 1.751032 0.000000 4.884470 4.871391 3.765910 3.488189 6.769190 3.200572 2.681291 2.144109 4.391609 3.378160 1.083571 4.670619 5.618107 3.874339 2.143995 3.375300 6.026934 6.914772 5.045486 3.788754 2.652775 0.000000 6.454722 8.768555 4.830590 3.629885 3.881686 2.755249 3.487808 4.636946 2.154321 5.909550 4.786352 1.084822 3.378774 7.044265 6.117058 7.105997 2.157918 3.386529 5.443153 3.721075 2.518387 4.088024 0.000000 4.270913 8.769411 4.781931 3.578382 2.065589 2.719800 3.430380 4.586399 2.149648 4.953268 5.704649 3.375522 1.086160 6.262831 6.880410 7.095992 3.803704 3.259951 5.343229 2.478238 3.693849 5.839917 4.285704 0.000000 2.841422 2.863831 4.949642 5.353439 8.625099 5.574359 4.683306 3.416185 6.921070 2.154917 3.872161 7.998293 7.344766 1.081405 3.411343 2.157798 9.224369 9.455450 6.123600 5.204943 5.844799 4.955714 8.008589 6.779084 0.000000 5.622678 2.872270 5.334291 5.495640 9.016485 5.283129 4.649256 3.412211 6.664038 3.862047 2.154002 7.098476 7.771972 3.409334 1.081949 2.154422 8.472929 9.300590 6.638992 5.504805 4.764284 2.477336 6.527360 7.772911 4.303852 0.000000 8.103346 11.166107 6.386061 5.191787 3.372820 4.692348 5.450883 6.819764 3.395337 7.961625 7.187995 2.161540 3.800417 9.222498 8.552718 9.458330 1.083370 2.150254 6.522576 5.477388 4.788729 6.547338 2.507091 4.885955 10.106976 9.009940 0.000000 8.028239 12.082590 6.948580 5.735157 2.067543 5.327167 6.110206 7.577601 3.823364 8.413848 8.329783 3.384060 3.259225 9.775415 9.701523 10.332163 2.153522 1.084984 6.906193 5.772934 5.837335 7.960657 4.295227 4.126181 10.480799 10.364753 2.483058 0.000000 5.325895 8.307488 2.090205 2.592938 5.776202 4.892804 3.798770 4.587180 4.841854 5.246202 5.214110 4.940410 5.286280 6.314953 6.282107 6.747553 5.458042 5.830581 1.093408 5.684302 5.436152 5.144718 5.015296 5.610961 7.001896 6.951107 5.905157 6.508483 0.000000 4.287369 8.243316 2.089151 2.604269 5.427823 4.882079 3.775333 4.536155 4.865856 4.775780 5.549008 5.389236 4.903043 5.908959 6.553302 6.686599 5.873983 5.862701 1.093377 5.380961 5.697373 5.778507 5.753297 4.907956 6.382389 7.414982 6.552590 6.533368 1.792663 0.000000 4.755573 7.526453 2.017771 3.232082 6.944328 5.618191 4.241115 4.539221 5.921585 4.766158 5.232078 6.320947 6.279035 5.602398 6.002514 6.147828 6.991728 7.251950 1.090203 6.196301 6.208323 5.480357 6.400522 6.321926 6.097793 6.738411 7.554340 7.978856 1.787291 1.786964 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6342770 0.1466942 0.1409276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.39D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.53D-07 NBFU= 503 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05684252133 -1646.05684252 1 1.640787094575e+03 -7.017628129541e+03 2.160082264063e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9575 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.38D-14 1.04D-09 XBig12= 2.75D+02 7.26D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.38D-14 1.04D-09 XBig12= 4.20D+01 7.06D-01. 93 vectors produced by pass 2 Test12= 3.38D-14 1.04D-09 XBig12= 3.10D-01 3.99D-02. 93 vectors produced by pass 3 Test12= 3.38D-14 1.04D-09 XBig12= 1.70D-03 3.47D-03. 93 vectors produced by pass 4 Test12= 3.38D-14 1.04D-09 XBig12= 5.28D-06 3.00D-04. 89 vectors produced by pass 5 Test12= 3.38D-14 1.04D-09 XBig12= 1.19D-08 1.30D-05. 43 vectors produced by pass 6 Test12= 3.38D-14 1.04D-09 XBig12= 1.88D-11 3.75D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.04D-09 XBig12= 2.20D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 600 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.442 -26.377 268.701 -11.783 -41.440 253.190 375.670 -28.843 291.367 -12.517 -53.800 276.419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49141.600S Thu Nov 25 06:05:36 2021 3.57146464e-01 -1.58548709e+00 1.24065494e+00 3.62442204e+02 -2.63767446e+01 2.68701037e+02 -1.17828406e+01 -4.14397321e+01 2.53189729e+02 0.0017 0.0022 0.0029 2.4852 5.8208 10.9324 25.0225 30.3509 37.9015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1192 30.3284 37.7444 42.4105 64.6678 78.6618 129.0370 134.4642 146.7881 171.7249 183.0466 201.8022 233.4389 307.9363 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0.112448e+01 0.050951 0.117320 23 0.111290e+01 0.046457 0.106972 24 0.107422e+01 0.031091 0.071590 25 0.105918e+01 0.024969 0.057494 26 0.105403e+01 0.022855 0.052625 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.757921e+07 6.879624 15.840920 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0568425 3.172E-9 4.874E-6 0.2318812 0.249452 -1645.8073905 -1645.8064463 -1645.8736721 -7.9349955,-0.1106668,8.0456623,-8.0358245,9.1864646,4.7285549 C01 [X(C14H12Cl2N2O1)] -0.3527689 -0.2177175 2.002174 -0.2683209 -0.0784117 0.3320424 -0.0841265 -0.0980811 0.1462898 0.3424241 0.13298 -0.9228541 -1.1809357 -0.1452083 0.1009695 -0.1630409 -0.1101045 0.0194022 0.0629712 0.0140882 -0.1550678 -0.5088666 -0.4187744 -0.0974086 0.5660074 -1.7832647 -0.518711 0.2092524 -0.4156576 -0.5013263 -0.7731417 0.6223802 0.2090545 -0.2159812 0.7215354 0.3140387 -0.0045105 0.2519238 -0.1706984 -0.5462606 -0.0575415 0.0813864 -0.0458087 -0.4570705 0.0868922 0.1067347 0.0983772 -0.6564416 -0.0284183 0.0880826 0.0249028 -0.0109091 -0.0312835 -0.0654765 0.0047606 -0.0700876 0.1122703 0.7447522 0.1022658 0.0436553 0.1263513 0.5067043 0.1177021 -0.0183294 0.1276471 0.1029298 0.03081 -0.0974154 0.0532048 -0.2100656 -0.1378574 -0.0009061 0.0342791 -0.022168 -0.2337949 0.3010971 0.1430192 0.0493684 0.1738055 -0.059653 0.089993 -0.2428077 0.0538672 -0.3374421 0.3921268 0.1412156 -0.4835122 0.1378058 0.0289012 -0.2033174 -0.3576022 -0.2256795 1.277119 0.0342774 0.0898721 -0.0537446 -0.0025735 -0.1133629 -0.0265503 -0.1033273 -0.0009822 0.0892814 0.169815 -0.0152487 0.0471689 0.0181786 -0.0669358 -0.1146289 -0.0112279 -0.0991185 0.2114945 0.1326337 0.0458755 -0.1786686 -0.0742332 0.0538124 -0.1478189 0.2827213 -0.1198709 0.4609429 -0.5190071 -0.0691751 0.2413838 -0.0690228 -0.1144151 0.0587012 0.1825175 0.0673081 -0.3093345 -0.4328789 -0.0239826 -0.0712844 -0.0111989 -0.1422426 -0.0169093 -0.0338144 -0.0337477 -0.0996275 1.6250945 0.2267207 -0.0922904 0.2442537 0.0111297 -0.0418876 -0.1192453 -0.0435648 0.2854586 -0.3056623 -0.0449621 0.0610408 -0.1130975 -0.1568918 -0.0160758 0.3096436 0.0063208 -0.0654986 0.355459 -0.0007544 0.0752338 0.1351013 0.0234271 -0.0871872 -0.3135672 -0.1291537 0.278244 0.7091919 -0.5091532 -0.2025668 -0.4000521 0.7807536 0.1736875 -0.1843557 0.1929383 0.5212084 -0.0235176 -0.042467 -0.0677948 0.0748091 -0.0322419 0.0366945 -0.0687429 0.0890257 0.0460226 0.0022213 -0.091127 0.0179539 0.0103158 0.0461733 -0.0326551 0.0905029 -0.0607476 -0.0470107 0.052399 -0.0168312 -0.0650553 -0.0220721 0.1810944 0.0059387 -0.0621454 0.0039521 0.0157859 0.0878246 -0.0288384 0.0824829 -0.0298629 0.1438454 0.0669133 0.0720076 0.0671499 -0.0182885 -0.002757 0.0204871 -0.0983778 0.0299037 0.1336633 0.0450858 -0.1248436 0.0418067 -0.0260046 0.0959258 -0.0056253 -0.0322393 -0.0168338 0.2011854 0.0083292 -0.0318499 0.0054084 0.0806602 0.0771156 -0.0140647 0.069719 -0.0226184 0.1948456 0.0262416 0.0563787 0.0215427 0.042716 0.0224998 0.0101756 -0.1030536 0.022211 0.1753161 0.0437844 -0.1095575 0.0448511 0.0082845 -0.1344671 -0.0293283 -0.0085507 -0.0407827 0.1447062 0.016585 0.0284338 0.019992 0.1002815 -0.0880121 0.1646694 -0.0451846 0.0509164 0.0408067 -0.0295197 -0.1418222 0.0375368 -0.0783068 -0.0177501 0.1042002 0.1152658 -0.0265579 0.0080829 0.1109851 0.1356512 0.0061841 -0.112488 -0.0032478 -0.0700546 -0.0051014 -0.0308218 -0.0925783 -0.0656206 0.0094706 -0.0621221 0.1014847 365.6627106|14.6683081|216.7908149|-11.2798|-11.1762161|301.8794443 -0.000000009 -0.000000929 0.000001829 -0.000000639 0.000004259 -0.000000634 -0.000004124 0.000003787 0.000005404 0.000000048 -0.000004131 0.000001505 -0.000007977 -0.000008935 0.000019011 -0.000006072 -0.000006306 -0.000000525 0.000002759 0.000005207 -0.000004588 0.000001429 0.000000662 -0.000007158 0.000005555 0.000001757 -0.000001219 0.000002347 0.000002731 0.000007501 0.000005885 0.000001289 0.000000775 -0.000000895 -0.000000918 -0.000002078 0.000015522 -0.000001295 -0.000001724 -0.000007196 0.000002611 -0.000014840 -0.000013638 0.000002743 -0.000003287 0.000009605 0.000002239 0.000007296 0.000000990 -0.000001216 0.000001288 -0.000004979 0.000000764 -0.000013202 0.000006820 -0.000002461 -0.000003948 0.000000619 0.000001751 0.000003350 -0.000000270 0.000002304 -0.000001172 -0.000002192 0.000000341 0.000000538 0.000000755 -0.000000103 0.000000917 0.000000434 0.000000208 -0.000000940 0.000001411 0.000001629 0.000002600 0.000000585 0.000000808 -0.000002119 -0.000000153 -0.000002723 0.000000870 0.000002441 -0.000002956 0.000001930 -0.000004254 -0.000001278 0.000000696 -0.000003317 -0.000001724 0.000002649 -0.000001492 -0.000000115 -0.000000727 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF51/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_Z CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.7247423119 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310432825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415083 0.000000 3.423075 6.403591 0.000000 3.459257 6.844649 1.404500 0.000000 6.115107 10.421003 5.659378 4.384344 0.000000 3.924240 6.830086 3.658430 2.413327 3.779218 0.000000 3.087176 6.036500 2.231824 1.278217 4.583686 1.511249 0.000000 2.741201 4.546654 2.649667 2.446219 5.987764 2.551436 1.490159 0.000000 4.888962 8.307829 4.196218 2.792248 2.418288 1.505624 2.545940 3.897902 0.000000 1.760957 4.006064 3.159753 3.271634 6.642865 3.523094 2.529714 1.396762 4.832913 0.000000 4.027864 4.015823 3.497526 3.403262 6.922341 3.260220 2.495768 1.397678 4.623797 2.396205 0.000000 6.118644 9.095051 4.767299 3.439479 2.796864 2.535613 3.406337 4.741261 1.394748 5.870532 5.183280 0.000000 4.945169 9.102247 4.743737 3.413523 1.340037 2.521256 3.379799 4.720292 1.396149 5.361877 5.683465 2.386278 0.000000 2.708796 2.718694 4.246994 4.568105 8.000729 4.729344 3.812456 2.437455 6.123693 1.390981 2.790777 7.114218 6.701604 0.000000 4.540786 2.727612 4.501208 4.660125 8.237033 4.532780 3.785860 2.431899 5.956676 2.780102 1.390966 6.549160 6.964617 2.430475 0.000000 3.998322 1.761931 4.789662 5.109958 8.689180 5.116718 4.274584 2.784732 6.576235 2.385018 2.391330 7.379232 7.380565 1.390097 1.390179 0.000000 7.125909 10.452449 5.692858 4.413353 2.405220 3.800337 4.620128 6.030236 2.402672 7.090355 6.544130 1.391723 2.717802 8.383938 7.919678 8.722682 0.000000 7.078313 11.008949 6.051304 4.775746 1.342043 4.243065 5.061381 6.517607 2.738678 7.377347 7.263277 2.394103 2.289393 8.728100 8.629840 9.261674 1.391504 0.000000 4.415606 7.657193 1.434376 2.319196 5.870166 4.731863 3.470468 4.080291 4.893398 4.489533 4.886492 5.285688 5.230701 5.536065 5.861103 6.121614 5.924715 6.164239 0.000000 3.535460 6.672197 4.238607 3.112076 3.998316 1.095763 2.111337 2.757748 2.148740 3.350154 3.602521 3.378451 2.676867 4.490097 4.683800 5.030184 4.515943 4.717258 5.359840 0.000000 4.673022 6.639324 4.235997 3.113246 4.525957 1.095503 2.114519 2.752549 2.148354 3.899534 2.966211 2.695048 3.372106 4.907458 4.192336 5.001171 4.058691 4.765759 5.381824 1.751032 0.000000 4.884470 4.871391 3.765910 3.488189 6.769190 3.200572 2.681291 2.144109 4.391609 3.378160 1.083571 4.670619 5.618107 3.874339 2.143995 3.375300 6.026934 6.914772 5.045486 3.788754 2.652775 0.000000 6.454722 8.768555 4.830590 3.629885 3.881686 2.755249 3.487808 4.636946 2.154321 5.909550 4.786352 1.084822 3.378774 7.044265 6.117058 7.105997 2.157918 3.386529 5.443153 3.721075 2.518387 4.088024 0.000000 4.270913 8.769411 4.781931 3.578382 2.065589 2.719800 3.430380 4.586399 2.149648 4.953268 5.704649 3.375522 1.086160 6.262831 6.880410 7.095992 3.803704 3.259951 5.343229 2.478238 3.693849 5.839917 4.285704 0.000000 2.841422 2.863831 4.949642 5.353439 8.625099 5.574359 4.683306 3.416185 6.921070 2.154917 3.872161 7.998293 7.344766 1.081405 3.411343 2.157798 9.224369 9.455450 6.123600 5.204943 5.844799 4.955714 8.008589 6.779084 0.000000 5.622678 2.872270 5.334291 5.495640 9.016485 5.283129 4.649256 3.412211 6.664038 3.862047 2.154002 7.098476 7.771972 3.409334 1.081949 2.154422 8.472929 9.300590 6.638992 5.504805 4.764284 2.477336 6.527360 7.772911 4.303852 0.000000 8.103346 11.166107 6.386061 5.191787 3.372820 4.692348 5.450883 6.819764 3.395337 7.961625 7.187995 2.161540 3.800417 9.222498 8.552718 9.458330 1.083370 2.150254 6.522576 5.477388 4.788729 6.547338 2.507091 4.885955 10.106976 9.009940 0.000000 8.028239 12.082590 6.948580 5.735157 2.067543 5.327167 6.110206 7.577601 3.823364 8.413848 8.329783 3.384060 3.259225 9.775415 9.701523 10.332163 2.153522 1.084984 6.906193 5.772934 5.837335 7.960657 4.295227 4.126181 10.480799 10.364753 2.483058 0.000000 5.325895 8.307488 2.090205 2.592938 5.776202 4.892804 3.798770 4.587180 4.841854 5.246202 5.214110 4.940410 5.286280 6.314953 6.282107 6.747553 5.458042 5.830581 1.093408 5.684302 5.436152 5.144718 5.015296 5.610961 7.001896 6.951107 5.905157 6.508483 0.000000 4.287369 8.243316 2.089151 2.604269 5.427823 4.882079 3.775333 4.536155 4.865856 4.775780 5.549008 5.389236 4.903043 5.908959 6.553302 6.686599 5.873983 5.862701 1.093377 5.380961 5.697373 5.778507 5.753297 4.907956 6.382389 7.414982 6.552590 6.533368 1.792663 0.000000 4.755573 7.526453 2.017771 3.232082 6.944328 5.618191 4.241115 4.539221 5.921585 4.766158 5.232078 6.320947 6.279035 5.602398 6.002514 6.147828 6.991728 7.251950 1.090203 6.196301 6.208323 5.480357 6.400522 6.321926 6.097793 6.738411 7.554340 7.978856 1.787291 1.786964 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6342770 0.1466942 0.1409276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.39D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.53D-07 NBFU= 503 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05684252121 -1646.05684252 1 1.640787095211e+03 -7.017628130080e+03 2.160082263967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT767.800S Thu Nov 25 06:06:15 2021 GINC-DEPAZ13 PAULAPLA 25-Nov-2021 0 Wavefunction pyrifenox_Z CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0568425 RMSD=4.018e-09 Dipole=-0.352769,-0.2177171,2.0021745 Quadrupole=-7.934993,-0.1106676,8.0456607,-8.0358232,9.1864616,4.7285548 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.9532877889 0.0146370626 -2.4000503715 0 -5.3560551449 -0.9011426402 0.6165879615 0 0.8425172962 -2.1267308678 -0.4234189036 0 1.4519657637 -0.9059155458 -0.0905482679 0 4.5131332454 2.1713891513 -0.7085447809 0 1.0901861548 1.3556670206 0.6700494405 0 0.6049748083 -0.0170025869 0.2648081752 0 -0.8661687735 -0.2459127035 0.3273491177 0 2.5818919025 1.5501710585 0.6077038247 0 -1.6709335504 -0.2522042064 -0.8142545457 0 -1.4824455683 -0.434610166 1.567551056 0 3.4052957161 1.2853710694 1.7018740202 0 3.1927402091 1.9913622729 -0.5676457522 0 -3.0460604552 -0.4494885429 -0.744011569 0 -2.8541201095 -0.6408369134 1.6713045502 0 -3.616078582 -0.6457806158 0.5085528015 0 4.7793618042 1.466795187 1.5756948191 0 5.2856127559 1.9067436817 0.3564984641 0 1.8386026926 -3.0512094047 -0.8823173847 0 0.5833620137 2.0803285626 0.0229862671 0 0.7228957028 1.5455906827 1.6845214818 0 -0.8738768926 -0.4241584843 2.4640222731 0 2.9749688343 0.9427497463 2.6368976838 0 2.580988661 2.2109507457 -1.4378663473 0 -3.6518449024 -0.4474297881 -1.6398114113 0 -3.3175938704 -0.7922102023 2.6371674868 0 5.4493094928 1.2733244121 2.404808444 0 6.3525898947 2.0562094455 0.2284004968 0 2.5830402668 -3.2391158019 -0.1038290971 0 2.3262855196 -2.6779464111 -1.7869239351 0 1.2967055757 -3.9702711843 -1.1064076846 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF51/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_Z CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.7247423119 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310432825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415083 0.000000 3.423075 6.403591 0.000000 3.459257 6.844649 1.404500 0.000000 6.115107 10.421003 5.659378 4.384344 0.000000 3.924240 6.830086 3.658430 2.413327 3.779218 0.000000 3.087176 6.036500 2.231824 1.278217 4.583686 1.511249 0.000000 2.741201 4.546654 2.649667 2.446219 5.987764 2.551436 1.490159 0.000000 4.888962 8.307829 4.196218 2.792248 2.418288 1.505624 2.545940 3.897902 0.000000 1.760957 4.006064 3.159753 3.271634 6.642865 3.523094 2.529714 1.396762 4.832913 0.000000 4.027864 4.015823 3.497526 3.403262 6.922341 3.260220 2.495768 1.397678 4.623797 2.396205 0.000000 6.118644 9.095051 4.767299 3.439479 2.796864 2.535613 3.406337 4.741261 1.394748 5.870532 5.183280 0.000000 4.945169 9.102247 4.743737 3.413523 1.340037 2.521256 3.379799 4.720292 1.396149 5.361877 5.683465 2.386278 0.000000 2.708796 2.718694 4.246994 4.568105 8.000729 4.729344 3.812456 2.437455 6.123693 1.390981 2.790777 7.114218 6.701604 0.000000 4.540786 2.727612 4.501208 4.660125 8.237033 4.532780 3.785860 2.431899 5.956676 2.780102 1.390966 6.549160 6.964617 2.430475 0.000000 3.998322 1.761931 4.789662 5.109958 8.689180 5.116718 4.274584 2.784732 6.576235 2.385018 2.391330 7.379232 7.380565 1.390097 1.390179 0.000000 7.125909 10.452449 5.692858 4.413353 2.405220 3.800337 4.620128 6.030236 2.402672 7.090355 6.544130 1.391723 2.717802 8.383938 7.919678 8.722682 0.000000 7.078313 11.008949 6.051304 4.775746 1.342043 4.243065 5.061381 6.517607 2.738678 7.377347 7.263277 2.394103 2.289393 8.728100 8.629840 9.261674 1.391504 0.000000 4.415606 7.657193 1.434376 2.319196 5.870166 4.731863 3.470468 4.080291 4.893398 4.489533 4.886492 5.285688 5.230701 5.536065 5.861103 6.121614 5.924715 6.164239 0.000000 3.535460 6.672197 4.238607 3.112076 3.998316 1.095763 2.111337 2.757748 2.148740 3.350154 3.602521 3.378451 2.676867 4.490097 4.683800 5.030184 4.515943 4.717258 5.359840 0.000000 4.673022 6.639324 4.235997 3.113246 4.525957 1.095503 2.114519 2.752549 2.148354 3.899534 2.966211 2.695048 3.372106 4.907458 4.192336 5.001171 4.058691 4.765759 5.381824 1.751032 0.000000 4.884470 4.871391 3.765910 3.488189 6.769190 3.200572 2.681291 2.144109 4.391609 3.378160 1.083571 4.670619 5.618107 3.874339 2.143995 3.375300 6.026934 6.914772 5.045486 3.788754 2.652775 0.000000 6.454722 8.768555 4.830590 3.629885 3.881686 2.755249 3.487808 4.636946 2.154321 5.909550 4.786352 1.084822 3.378774 7.044265 6.117058 7.105997 2.157918 3.386529 5.443153 3.721075 2.518387 4.088024 0.000000 4.270913 8.769411 4.781931 3.578382 2.065589 2.719800 3.430380 4.586399 2.149648 4.953268 5.704649 3.375522 1.086160 6.262831 6.880410 7.095992 3.803704 3.259951 5.343229 2.478238 3.693849 5.839917 4.285704 0.000000 2.841422 2.863831 4.949642 5.353439 8.625099 5.574359 4.683306 3.416185 6.921070 2.154917 3.872161 7.998293 7.344766 1.081405 3.411343 2.157798 9.224369 9.455450 6.123600 5.204943 5.844799 4.955714 8.008589 6.779084 0.000000 5.622678 2.872270 5.334291 5.495640 9.016485 5.283129 4.649256 3.412211 6.664038 3.862047 2.154002 7.098476 7.771972 3.409334 1.081949 2.154422 8.472929 9.300590 6.638992 5.504805 4.764284 2.477336 6.527360 7.772911 4.303852 0.000000 8.103346 11.166107 6.386061 5.191787 3.372820 4.692348 5.450883 6.819764 3.395337 7.961625 7.187995 2.161540 3.800417 9.222498 8.552718 9.458330 1.083370 2.150254 6.522576 5.477388 4.788729 6.547338 2.507091 4.885955 10.106976 9.009940 0.000000 8.028239 12.082590 6.948580 5.735157 2.067543 5.327167 6.110206 7.577601 3.823364 8.413848 8.329783 3.384060 3.259225 9.775415 9.701523 10.332163 2.153522 1.084984 6.906193 5.772934 5.837335 7.960657 4.295227 4.126181 10.480799 10.364753 2.483058 0.000000 5.325895 8.307488 2.090205 2.592938 5.776202 4.892804 3.798770 4.587180 4.841854 5.246202 5.214110 4.940410 5.286280 6.314953 6.282107 6.747553 5.458042 5.830581 1.093408 5.684302 5.436152 5.144718 5.015296 5.610961 7.001896 6.951107 5.905157 6.508483 0.000000 4.287369 8.243316 2.089151 2.604269 5.427823 4.882079 3.775333 4.536155 4.865856 4.775780 5.549008 5.389236 4.903043 5.908959 6.553302 6.686599 5.873983 5.862701 1.093377 5.380961 5.697373 5.778507 5.753297 4.907956 6.382389 7.414982 6.552590 6.533368 1.792663 0.000000 4.755573 7.526453 2.017771 3.232082 6.944328 5.618191 4.241115 4.539221 5.921585 4.766158 5.232078 6.320947 6.279035 5.602398 6.002514 6.147828 6.991728 7.251950 1.090203 6.196301 6.208323 5.480357 6.400522 6.321926 6.097793 6.738411 7.554340 7.978856 1.787291 1.786964 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6342770 0.1466942 0.1409276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.39D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.53D-07 NBFU= 503 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= 515 515 515 515 515 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05684252121 -1646.05684252 1 1.640787095211e+03 -7.017628130080e+03 2.160082263967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9647 249.73 0.0186 0.000 72 77 -0.21024 72 79 0.14612 73 77 -0.17937 73 78 -0.29252 73 79 0.36749 74 77 -0.13822 75 79 0.11731 76 77 -0.26661 76 78 -0.24352 -1645.87439439 2 Singlet-A 4.9735 249.29 0.0057 0.000 72 77 0.16919 72 78 -0.23537 73 77 -0.25941 73 78 -0.11243 73 79 0.19366 74 77 0.14044 74 79 0.15805 75 77 -0.18844 76 77 0.10508 76 78 0.26112 76 79 0.35683 3 Singlet-A 5.0788 244.12 0.0956 0.000 73 77 -0.11451 73 79 0.11383 74 77 -0.12296 75 77 0.34340 76 77 0.53269 76 78 -0.16062 4 Singlet-A 5.2646 235.51 0.0960 0.000 70 80 0.11130 71 80 0.17646 74 77 0.19264 74 78 0.16836 74 79 -0.19692 75 77 0.24718 76 77 -0.14698 76 78 -0.29497 76 79 0.38401 5 Singlet-A 5.2980 234.02 0.0377 0.000 72 78 0.12281 73 78 -0.11350 75 77 0.30907 75 78 0.32154 75 79 0.28594 76 77 -0.10900 76 78 0.34348 76 79 0.13379 6 Singlet-A 5.3276 232.72 0.0034 0.000 72 80 0.18801 73 77 -0.28196 73 80 0.52251 74 80 0.10501 75 77 0.10178 75 80 0.13744 76 80 0.16596 7 Singlet-A 5.3476 231.85 0.0567 0.000 72 77 0.14239 73 80 -0.10836 74 77 0.13164 74 79 0.15705 75 77 0.34738 75 78 -0.31703 75 79 -0.16452 76 77 -0.19955 76 78 0.16479 76 79 -0.22667 76 81 0.13773 8 Singlet-A 5.4173 228.87 0.0069 0.000 71 80 -0.11585 73 78 0.12367 73 79 -0.19387 74 77 -0.16409 74 79 0.11850 75 78 -0.35025 75 79 0.38628 76 77 -0.11023 76 79 0.22414 76 81 0.10379 9 Singlet-A 5.5565 223.13 0.0283 0.000 72 77 -0.16124 74 77 0.51812 74 78 -0.21857 74 81 -0.12685 75 79 0.24395 76 81 -0.12146 10 Singlet-A 5.6153 220.80 0.0018 0.000 74 78 -0.28210 74 79 0.40513 75 77 0.15611 75 78 0.19113 75 79 -0.22232 76 77 -0.11921 76 78 -0.13755 76 79 0.14971 76 80 0.13585 76 81 -0.14186 PT22828.500S Thu Nov 25 06:22:20 2021 GINC-DEPAZ13 PAULAPLA 25-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF51 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0568425 RMSD=3.796e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.9532877889 0.0146370626 -2.4000503715 0 -5.3560551449 -0.9011426402 0.6165879615 0 0.8425172962 -2.1267308678 -0.4234189036 0 1.4519657637 -0.9059155458 -0.0905482679 0 4.5131332454 2.1713891513 -0.7085447809 0 1.0901861548 1.3556670206 0.6700494405 0 0.6049748083 -0.0170025869 0.2648081752 0 -0.8661687735 -0.2459127035 0.3273491177 0 2.5818919025 1.5501710585 0.6077038247 0 -1.6709335504 -0.2522042064 -0.8142545457 0 -1.4824455683 -0.434610166 1.567551056 0 3.4052957161 1.2853710694 1.7018740202 0 3.1927402091 1.9913622729 -0.5676457522 0 -3.0460604552 -0.4494885429 -0.744011569 0 -2.8541201095 -0.6408369134 1.6713045502 0 -3.616078582 -0.6457806158 0.5085528015 0 4.7793618042 1.466795187 1.5756948191 0 5.2856127559 1.9067436817 0.3564984641 0 1.8386026926 -3.0512094047 -0.8823173847 0 0.5833620137 2.0803285626 0.0229862671 0 0.7228957028 1.5455906827 1.6845214818 0 -0.8738768926 -0.4241584843 2.4640222731 0 2.9749688343 0.9427497463 2.6368976838 0 2.580988661 2.2109507457 -1.4378663473 0 -3.6518449024 -0.4474297881 -1.6398114113 0 -3.3175938704 -0.7922102023 2.6371674868 0 5.4493094928 1.2733244121 2.404808444 0 6.3525898947 2.0562094455 0.2284004968 0 2.5830402668 -3.2391158019 -0.1038290971 0 2.3262855196 -2.6779464111 -1.7869239351 0 1.2967055757 -3.9702711843 -1.1064076846 Gaussian 16 25-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF51/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_Z CONF51 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1570.7247423119 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0310432825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415083 0.000000 3.423075 6.403591 0.000000 3.459257 6.844649 1.404500 0.000000 6.115107 10.421003 5.659378 4.384344 0.000000 3.924240 6.830086 3.658430 2.413327 3.779218 0.000000 3.087176 6.036500 2.231824 1.278217 4.583686 1.511249 0.000000 2.741201 4.546654 2.649667 2.446219 5.987764 2.551436 1.490159 0.000000 4.888962 8.307829 4.196218 2.792248 2.418288 1.505624 2.545940 3.897902 0.000000 1.760957 4.006064 3.159753 3.271634 6.642865 3.523094 2.529714 1.396762 4.832913 0.000000 4.027864 4.015823 3.497526 3.403262 6.922341 3.260220 2.495768 1.397678 4.623797 2.396205 0.000000 6.118644 9.095051 4.767299 3.439479 2.796864 2.535613 3.406337 4.741261 1.394748 5.870532 5.183280 0.000000 4.945169 9.102247 4.743737 3.413523 1.340037 2.521256 3.379799 4.720292 1.396149 5.361877 5.683465 2.386278 0.000000 2.708796 2.718694 4.246994 4.568105 8.000729 4.729344 3.812456 2.437455 6.123693 1.390981 2.790777 7.114218 6.701604 0.000000 4.540786 2.727612 4.501208 4.660125 8.237033 4.532780 3.785860 2.431899 5.956676 2.780102 1.390966 6.549160 6.964617 2.430475 0.000000 3.998322 1.761931 4.789662 5.109958 8.689180 5.116718 4.274584 2.784732 6.576235 2.385018 2.391330 7.379232 7.380565 1.390097 1.390179 0.000000 7.125909 10.452449 5.692858 4.413353 2.405220 3.800337 4.620128 6.030236 2.402672 7.090355 6.544130 1.391723 2.717802 8.383938 7.919678 8.722682 0.000000 7.078313 11.008949 6.051304 4.775746 1.342043 4.243065 5.061381 6.517607 2.738678 7.377347 7.263277 2.394103 2.289393 8.728100 8.629840 9.261674 1.391504 0.000000 4.415606 7.657193 1.434376 2.319196 5.870166 4.731863 3.470468 4.080291 4.893398 4.489533 4.886492 5.285688 5.230701 5.536065 5.861103 6.121614 5.924715 6.164239 0.000000 3.535460 6.672197 4.238607 3.112076 3.998316 1.095763 2.111337 2.757748 2.148740 3.350154 3.602521 3.378451 2.676867 4.490097 4.683800 5.030184 4.515943 4.717258 5.359840 0.000000 4.673022 6.639324 4.235997 3.113246 4.525957 1.095503 2.114519 2.752549 2.148354 3.899534 2.966211 2.695048 3.372106 4.907458 4.192336 5.001171 4.058691 4.765759 5.381824 1.751032 0.000000 4.884470 4.871391 3.765910 3.488189 6.769190 3.200572 2.681291 2.144109 4.391609 3.378160 1.083571 4.670619 5.618107 3.874339 2.143995 3.375300 6.026934 6.914772 5.045486 3.788754 2.652775 0.000000 6.454722 8.768555 4.830590 3.629885 3.881686 2.755249 3.487808 4.636946 2.154321 5.909550 4.786352 1.084822 3.378774 7.044265 6.117058 7.105997 2.157918 3.386529 5.443153 3.721075 2.518387 4.088024 0.000000 4.270913 8.769411 4.781931 3.578382 2.065589 2.719800 3.430380 4.586399 2.149648 4.953268 5.704649 3.375522 1.086160 6.262831 6.880410 7.095992 3.803704 3.259951 5.343229 2.478238 3.693849 5.839917 4.285704 0.000000 2.841422 2.863831 4.949642 5.353439 8.625099 5.574359 4.683306 3.416185 6.921070 2.154917 3.872161 7.998293 7.344766 1.081405 3.411343 2.157798 9.224369 9.455450 6.123600 5.204943 5.844799 4.955714 8.008589 6.779084 0.000000 5.622678 2.872270 5.334291 5.495640 9.016485 5.283129 4.649256 3.412211 6.664038 3.862047 2.154002 7.098476 7.771972 3.409334 1.081949 2.154422 8.472929 9.300590 6.638992 5.504805 4.764284 2.477336 6.527360 7.772911 4.303852 0.000000 8.103346 11.166107 6.386061 5.191787 3.372820 4.692348 5.450883 6.819764 3.395337 7.961625 7.187995 2.161540 3.800417 9.222498 8.552718 9.458330 1.083370 2.150254 6.522576 5.477388 4.788729 6.547338 2.507091 4.885955 10.106976 9.009940 0.000000 8.028239 12.082590 6.948580 5.735157 2.067543 5.327167 6.110206 7.577601 3.823364 8.413848 8.329783 3.384060 3.259225 9.775415 9.701523 10.332163 2.153522 1.084984 6.906193 5.772934 5.837335 7.960657 4.295227 4.126181 10.480799 10.364753 2.483058 0.000000 5.325895 8.307488 2.090205 2.592938 5.776202 4.892804 3.798770 4.587180 4.841854 5.246202 5.214110 4.940410 5.286280 6.314953 6.282107 6.747553 5.458042 5.830581 1.093408 5.684302 5.436152 5.144718 5.015296 5.610961 7.001896 6.951107 5.905157 6.508483 0.000000 4.287369 8.243316 2.089151 2.604269 5.427823 4.882079 3.775333 4.536155 4.865856 4.775780 5.549008 5.389236 4.903043 5.908959 6.553302 6.686599 5.873983 5.862701 1.093377 5.380961 5.697373 5.778507 5.753297 4.907956 6.382389 7.414982 6.552590 6.533368 1.792663 0.000000 4.755573 7.526453 2.017771 3.232082 6.944328 5.618191 4.241115 4.539221 5.921585 4.766158 5.232078 6.320947 6.279035 5.602398 6.002514 6.147828 6.991728 7.251950 1.090203 6.196301 6.208323 5.480357 6.400522 6.321926 6.097793 6.738411 7.554340 7.978856 1.787291 1.786964 0.000000 C14H12Cl2N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6342770 0.1466942 0.1409276 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.18D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 5.61D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 954 954 954 954 954 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06034037778 -1646.11638545287 -0.056045075086 -1646.11635038477 0.000035068095 -1646.11672710783 -0.000376723063 -1646.11676068731 -0.000033579472 -1646.11676356320 -0.000002875894 -1646.11676387148 -0.000000308281 -1646.11676389476 -0.000000023276 -1646.11676389958 -0.000000004824 -1646.11676389998 -0.000000000399 -1646.11676389984 0.000000000141 -1646.11676389985 -0.000000000015 -1646.11676390 12 1.640514736456e+03 -7.017705722090e+03 2.160372293353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244783598 LenY= 4243824178 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT22036.700S Thu Nov 25 06:37:45 2021 GINC-DEPAZ13 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF51water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1167639 RMSD=5.729e-09 Dipole=-0.3661579,-0.2189775,1.9718977 Quadrupole=-8.0856971,0.1597784,7.9259187,-7.7999196,8.9915017,4.6431225 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.9532877889 0.0146370626 -2.4000503715 0 -5.3560551449 -0.9011426402 0.6165879615 0 0.8425172962 -2.1267308678 -0.4234189036 0 1.4519657637 -0.9059155458 -0.0905482679 0 4.5131332454 2.1713891513 -0.7085447809 0 1.0901861548 1.3556670206 0.6700494405 0 0.6049748083 -0.0170025869 0.2648081752 0 -0.8661687735 -0.2459127035 0.3273491177 0 2.5818919025 1.5501710585 0.6077038247 0 -1.6709335504 -0.2522042064 -0.8142545457 0 -1.4824455683 -0.434610166 1.567551056 0 3.4052957161 1.2853710694 1.7018740202 0 3.1927402091 1.9913622729 -0.5676457522 0 -3.0460604552 -0.4494885429 -0.744011569 0 -2.8541201095 -0.6408369134 1.6713045502 0 -3.616078582 -0.6457806158 0.5085528015 0 4.7793618042 1.466795187 1.5756948191 0 5.2856127559 1.9067436817 0.3564984641 0 1.8386026926 -3.0512094047 -0.8823173847 0 0.5833620137 2.0803285626 0.0229862671 0 0.7228957028 1.5455906827 1.6845214818 0 -0.8738768926 -0.4241584843 2.4640222731 0 2.9749688343 0.9427497463 2.6368976838 0 2.580988661 2.2109507457 -1.4378663473 0 -3.6518449024 -0.4474297881 -1.6398114113 0 -3.3175938704 -0.7922102023 2.6371674868 0 5.4493094928 1.2733244121 2.404808444 0 6.3525898947 2.0562094455 0.2284004968 0 2.5830402668 -3.2391158019 -0.1038290971 0 2.3262855196 -2.6779464111 -1.7869239351 0 1.2967055757 -3.9702711843 -1.1064076846