Gaussian 16 GINC-CIBELES2-317 PAULAPLA Optimization pyrifenox_E CONF40 water EM64L-G16RevC.01 22-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-2873766/Gau-29058.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873766/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/water/CONF40/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_E CONF40 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7297 1.7278 1.3617 1.4162 1.273 1.3271 1.3294 1.5049 1.506 1.0886 1.0906 1.4812 1.3911 1.3911 1.389 1.3908 1.3846 1.3849 1.0815 1.3855 1.0831 1.0848 1.3853 1.0808 1.3847 1.0807 1.3845 1.081 1.0833 1.0917 1.0879 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.2164 113.5625 117.5996 108.9884 111.3491 109.4013 110.6927 109.2422 107.1265 126.9052 115.6437 117.1779 122.0311 120.1079 117.813 121.6864 120.8711 117.4063 119.5293 118.4341 122.021 121.5596 119.3251 119.1128 119.1369 120.4881 120.3735 124.0807 116.2359 119.6818 118.3504 120.6483 121.0002 118.8046 120.2234 120.9709 118.917 119.6363 121.4465 118.5036 121.1798 120.3162 123.271 116.6244 120.1046 111.8099 106.0772 111.8562 108.917 109.1959 108.8698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -177.1231 -60.7727 -179.3757 62.0531 -1.9578 -175.743 0.3639 179.9098 -0.0565 179.9933 -99.8272 73.8745 22.5656 -163.7326 140.7864 -45.5118 -91.753 86.0016 145.4596 -36.7859 27.7322 -154.5132 -112.5285 70.0444 73.0557 -104.3715 4.5307 -176.9302 -177.9857 0.5534 177.1019 -2.325 -0.4322 -179.8591 178.2456 -2.2006 0.4165 179.9703 -178.3951 2.0737 -0.5473 179.9215 178.4846 -1.146 -0.0699 -179.7005 -0.1655 -179.7981 179.2626 -0.37 -0.1462 179.6039 -179.7005 0.0496 179.6064 -0.5601 -0.7644 179.0692 -179.4914 0.6762 0.1384 -179.694 -0.0444 179.9042 -179.7968 0.1518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1608.5492063816 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.15D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.70D-07 NBFU= 504 Berny optimization. local minimum Step number 16 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00688 0.01092 0.01455 0.01573 0.01698 0.01870 0.01926 0.02066 0.02229 0.02256 0.02262 0.02274 0.02279 0.02286 0.02288 0.02290 0.02293 0.02302 0.02387 0.02511 0.02561 0.03209 0.05465 0.06069 0.06247 0.09550 0.10238 0.10781 0.13114 0.14128 0.15841 0.15975 0.15986 0.15999 0.16003 0.16011 0.16018 0.16051 0.16432 0.19416 0.19846 0.21962 0.22118 0.22815 0.23575 0.23789 0.24038 0.24780 0.24990 0.25147 0.25247 0.26300 0.28179 0.30069 0.31458 0.31865 0.32696 0.32779 0.34604 0.34789 0.34905 0.35021 0.35130 0.35557 0.35620 0.35661 0.35800 0.35872 0.35898 0.35964 0.36028 0.40609 0.43477 0.43806 0.44728 0.45703 0.47422 0.47601 0.48025 0.48176 0.48514 0.50360 0.52974 0.58130 0.58538 0.85542 -3.40616917e-10 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 3.33134 3.32882 2.64650 2.71190 2.42054 2.53345 2.53489 2.86497 2.86508 2.06050 2.06010 2.81112 2.64404 2.64426 2.63964 2.63896 2.62688 2.62843 2.04605 2.62841 2.04937 2.05002 2.62795 2.04350 2.62635 2.04452 2.63018 2.04722 2.05036 2.06566 2.05992 2.06589 1.91607 1.96331 2.04819 1.91695 1.91474 1.90372 1.92698 1.90911 1.89199 2.18619 2.01606 2.07702 2.13795 2.09018 2.05428 2.11823 2.11307 2.05165 2.09350 2.05710 2.13206 2.12212 2.07307 2.08786 2.07946 2.09666 2.10707 2.16501 2.03127 2.08689 2.06085 2.10767 2.11463 2.07026 2.10496 2.10794 2.07211 2.08432 2.12675 2.07127 2.11462 2.09729 2.15076 2.03271 2.09971 1.93207 1.83761 1.93346 1.91793 1.92310 1.91802 -3.11039 -1.05485 -3.12665 1.08391 -0.02021 -3.06541 0.00496 -3.14097 -0.00791 3.13802 -1.45670 1.58541 0.66439 -2.57668 2.73434 -0.50673 -1.35039 1.76770 2.81905 -0.34604 0.73847 -2.42662 -2.03968 1.14523 1.19189 -1.90638 0.08252 -3.09465 -3.10155 0.00446 3.09421 -0.02909 -0.00611 -3.12941 3.11562 -0.02607 -0.00327 3.13823 -3.11844 0.02763 0.00052 -3.13660 3.11009 -0.02256 0.00336 -3.12928 -0.00012 -3.13481 3.12302 -0.01167 0.00058 3.13933 -3.14091 -0.00217 3.13549 -0.00999 -0.01508 3.12262 -3.13707 0.00844 -0.00240 -3.14007 0.00527 -3.14082 -3.13350 0.00359 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00004 0.00003 0.00004 0.00004 0.00005 0.00002 0.00003 0.00002 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.33134 3.32881 2.64653 2.71189 2.42054 2.53345 2.53489 2.86496 2.86508 2.06050 2.06011 2.81112 2.64404 2.64426 2.63964 2.63897 2.62688 2.62843 2.04605 2.62841 2.04937 2.05002 2.62795 2.04351 2.62635 2.04452 2.63018 2.04722 2.05036 2.06566 2.05992 2.06589 1.91607 1.96331 2.04819 1.91697 1.91473 1.90372 1.92697 1.90911 1.89199 2.18619 2.01606 2.07702 2.13795 2.09017 2.05428 2.11824 2.11307 2.05165 2.09350 2.05710 2.13205 2.12212 2.07307 2.08786 2.07946 2.09666 2.10706 2.16501 2.03128 2.08689 2.06086 2.10767 2.11463 2.07026 2.10496 2.10794 2.07211 2.08432 2.12675 2.07127 2.11462 2.09729 2.15076 2.03271 2.09971 1.93207 1.83761 1.93347 1.91793 1.92310 1.91802 -3.11039 -1.05483 -3.12663 1.08393 -0.02021 -3.06540 0.00497 -3.14097 -0.00791 3.13802 -1.45673 1.58537 0.66436 -2.57672 2.73430 -0.50678 -1.35037 1.76773 2.81907 -0.34602 0.73850 -2.42659 -2.03965 1.14527 1.19192 -1.90634 0.08251 -3.09465 -3.10157 0.00446 3.09421 -0.02909 -0.00611 -3.12941 3.11563 -0.02606 -0.00326 3.13823 -3.11845 0.02761 0.00051 -3.13661 3.11010 -0.02255 0.00337 -3.12928 -0.00012 -3.13481 3.12303 -0.01166 0.00059 3.13933 -3.14091 -0.00216 3.13549 -0.00999 -0.01508 3.12262 -3.13708 0.00844 -0.00240 -3.14007 0.00527 -3.14083 -3.13350 0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000184 0.000039 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.746465e-10 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 1.7629 1.7615 1.4005 1.4351 1.2809 1.3406 1.3414 1.5161 1.5161 1.0904 1.0902 1.4876 1.3992 1.3993 1.3968 1.3965 1.3901 1.3909 1.0827 1.3909 1.0845 1.0848 1.3907 1.0814 1.3898 1.0819 1.3918 1.0833 1.085 1.0931 1.0901 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.7827 112.4893 117.3525 109.8334 109.7064 109.0753 110.4078 109.3841 108.4032 125.2594 115.512 119.0043 122.4958 119.7583 117.7015 121.3656 121.0701 117.5511 119.949 117.8631 122.1578 121.5885 118.7779 119.6253 119.1443 120.1298 120.7259 124.046 116.3833 119.5702 118.0781 120.7606 121.1593 118.6172 120.6056 120.7761 118.7231 119.4225 121.854 118.675 121.159 120.1659 123.2297 116.4655 120.3043 110.6995 105.2873 110.7792 109.8895 110.1855 109.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -178.2119 -60.4385 -179.1439 62.1032 -1.158 -175.6349 0.2844 -179.9644 -0.4533 179.7952 -83.4626 90.8375 38.0668 -147.6332 156.6662 -29.0337 -77.3715 101.2818 161.5199 -19.8267 42.3114 -139.0353 -116.865 65.6171 68.2905 -109.2274 4.7278 -177.3106 -177.7058 0.2557 177.2853 -1.6664 -0.3503 -179.302 178.5119 -1.4938 -0.1871 179.8072 -178.6733 1.583 0.0297 -179.714 178.1948 -1.2925 0.1927 -179.2946 -0.0071 -179.6115 178.936 -0.6685 0.0334 179.8701 -179.9609 -0.1242 179.6506 -0.5725 -0.8642 178.9127 -179.741 0.4836 -0.1373 -179.9127 0.3021 -179.9557 -179.5363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0334942584 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 5.357622 0.000000 4.685466 7.995157 0.000000 3.812171 6.669062 1.361666 0.000000 6.981338 8.401655 4.719836 4.870810 0.000000 3.411374 6.770264 2.721739 2.487211 3.764494 0.000000 3.041353 5.987838 2.204691 1.273041 4.423579 1.504903 0.000000 2.701615 4.508016 3.564897 2.333792 5.091391 2.548498 1.481174 0.000000 4.620402 6.891929 3.526021 3.342607 2.400869 1.505975 2.451026 3.139804 0.000000 1.729694 3.967605 4.565204 3.378953 6.227640 3.272546 2.512879 1.391070 4.067778 0.000000 3.980931 3.977325 4.273380 3.045527 4.975148 3.500918 2.489245 1.391129 3.552469 2.382469 0.000000 4.888604 6.280477 4.806708 4.374676 2.777049 2.528759 3.309317 3.418014 1.388959 4.118895 3.567391 0.000000 5.840271 7.929000 3.527475 3.715961 1.327136 2.520250 3.248569 4.136754 1.390789 5.255667 4.316239 2.375260 0.000000 2.681321 2.686844 5.856750 4.596959 7.095020 4.528388 3.790959 2.427871 5.085919 1.384563 2.774890 4.822699 6.282630 0.000000 4.494703 2.696014 5.626700 4.351067 6.008512 4.696681 3.772029 2.422764 4.676798 2.765484 1.384880 4.353253 5.508285 2.416194 0.000000 3.965036 1.727764 6.282848 4.969569 6.977248 5.096794 4.260376 2.780285 5.319208 2.378630 2.383921 4.902750 6.367431 1.385350 1.384665 0.000000 6.237257 6.865144 5.764651 5.414197 2.388247 3.788886 4.489645 4.542353 2.392233 5.323476 4.343093 1.385496 2.703857 5.855536 4.967048 5.675254 0.000000 7.127297 7.909780 5.680219 5.577140 1.329386 4.227097 4.903412 5.234166 2.722505 6.233506 4.962244 2.380635 2.272289 6.892158 5.750094 6.656545 1.384544 0.000000 5.696481 8.821943 1.416240 2.278747 5.734904 4.134907 3.434389 4.609588 4.870639 5.585966 5.162274 6.141059 4.675001 6.805764 6.455126 7.162514 7.008733 6.787032 0.000000 3.947523 7.800143 2.388107 2.695128 4.006472 1.088563 2.154638 3.460295 2.147435 4.141922 4.450107 3.358907 2.701296 5.465274 5.704275 6.110023 4.499735 4.709884 3.748143 0.000000 2.805531 6.507172 3.634650 3.262293 4.504835 1.090601 2.131791 2.713886 2.130711 2.962135 3.816144 2.652669 3.369824 4.147552 4.801889 4.916353 4.017413 4.732161 5.019960 1.753166 0.000000 4.840327 4.827671 4.030318 2.978985 4.351468 3.638025 2.685610 2.139798 3.410125 3.365650 1.081542 3.573356 3.831660 3.856402 2.131920 3.362318 4.120465 4.454198 4.820420 4.482140 4.209915 0.000000 4.294679 5.614277 5.260497 4.647004 3.860164 2.751970 3.438176 3.218402 2.151501 3.561690 3.501728 1.083134 3.368987 4.113906 4.060240 4.318546 2.147177 3.369845 6.622529 3.692900 2.464269 3.819579 0.000000 6.056411 8.580648 2.891609 3.447494 2.052077 2.723596 3.317704 4.476998 2.146008 5.635704 4.777882 3.365127 1.084821 6.783091 6.077633 6.949369 3.788313 3.239831 3.894940 2.524179 3.710030 4.241017 4.278325 0.000000 2.821823 2.838611 6.683494 5.465948 8.032143 5.280883 4.658775 3.405010 5.934464 2.147239 3.855606 5.619285 7.195778 1.080752 3.397184 2.151622 6.673210 7.787512 7.620634 6.160166 4.733502 4.937132 4.791475 7.694897 0.000000 5.575362 2.853722 6.324086 5.097870 6.257584 5.533477 4.631355 3.398596 5.298601 3.846184 2.143030 4.884571 5.959101 3.397094 1.080710 2.150665 5.231290 5.908734 7.060893 6.531980 5.724975 2.455117 4.702581 6.561926 4.292950 0.000000 6.742920 6.739689 6.770136 6.313873 3.354635 4.678075 5.326041 5.144604 3.382771 5.759908 4.827944 2.153831 3.784085 6.067570 5.177465 5.779310 1.081003 2.143946 8.019074 5.453467 4.738817 4.706740 2.492847 4.868109 6.806727 5.334125 0.000000 8.170397 8.543265 6.644404 6.564785 2.057099 5.309604 5.944626 6.210421 3.805556 7.210275 5.797301 3.368441 3.240789 7.774120 6.465014 7.417579 2.143646 1.083328 7.673648 5.765289 5.801952 5.222061 4.275223 4.103528 8.668044 6.474833 2.473583 0.000000 6.266102 8.721496 2.084831 2.578839 5.699599 4.645816 3.783140 4.764855 5.139375 5.871539 5.024262 6.325924 4.808526 6.973861 6.264111 7.124536 7.048806 6.732402 1.091740 4.436049 5.598454 4.513708 6.871794 4.084049 7.863859 6.722827 8.033107 7.535000 0.000000 6.452228 9.827273 2.010628 3.191302 5.888174 4.604184 4.208255 5.509607 5.265865 6.480417 6.094995 6.612713 4.878925 7.750818 7.424976 8.145997 7.415682 7.055669 1.087903 3.995120 5.502949 5.698788 7.177967 3.938668 8.549613 8.021860 8.467229 7.901645 1.773565 0.000000 5.498659 8.828309 2.085533 2.589438 6.696954 4.615552 3.763468 4.790971 5.572011 5.561673 5.459523 6.790836 5.573677 6.747507 6.659704 7.212492 7.771150 7.682301 1.091927 4.255026 5.348945 5.286349 7.133459 4.860171 7.465286 7.327936 8.745952 8.607409 1.779922 1.773195 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3821567 0.2169874 0.1692283 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 5.413416 0.000000 4.799207 8.073448 0.000000 3.922220 6.712931 1.400470 0.000000 7.164695 9.312448 4.347125 4.859089 0.000000 3.403608 6.871907 2.692495 2.486214 3.792992 0.000000 3.092595 6.037519 2.230325 1.280895 4.582357 1.516078 0.000000 2.743739 4.551183 3.602682 2.344124 5.551376 2.588135 1.487578 0.000000 4.776258 7.331003 3.232631 3.234309 2.417396 1.516136 2.481312 3.369446 0.000000 1.762869 4.005059 4.632860 3.428012 6.657992 3.292419 2.531191 1.399164 4.317432 0.000000 4.029020 4.015714 4.289859 3.020939 5.696297 3.578364 2.497436 1.399280 3.861569 2.394972 0.000000 5.213824 6.733466 4.407048 4.105796 2.796057 2.540558 3.211989 3.537861 1.396836 4.419411 3.648734 0.000000 5.938460 8.622653 3.241806 3.756592 1.340646 2.536572 3.420721 4.543407 1.396479 5.589469 4.947995 2.388685 0.000000 2.707510 2.718720 5.924512 4.639503 7.694088 4.570401 3.813407 2.441396 5.414006 1.390084 2.790213 5.225592 6.737539 0.000000 4.540910 2.727613 5.654672 4.340512 6.863652 4.780372 3.787268 2.435483 5.049246 2.778815 1.390907 4.578117 6.205196 2.430121 0.000000 3.998176 1.761534 6.328520 4.982153 7.757276 5.161296 4.276199 2.789665 5.695160 2.384532 2.391213 5.266467 6.975425 1.390652 1.389803 0.000000 6.601954 7.597913 5.288539 5.148557 2.404744 3.807194 4.442108 4.773926 2.403770 5.727473 4.611284 1.390893 2.720246 6.424517 5.433585 6.269218 0.000000 7.421711 8.838775 5.219641 5.425137 1.341404 4.254170 4.966573 5.617599 2.739024 6.689605 5.526638 2.393661 2.291123 7.536172 6.506885 7.429225 1.391832 0.000000 5.870160 8.910343 1.435074 2.319739 5.271192 4.125219 3.473460 4.661954 4.568871 5.689294 5.168547 5.686668 4.359242 6.905237 6.475486 7.220543 6.428075 6.206943 0.000000 3.727117 7.811939 2.431021 2.708914 3.984773 1.090368 2.145282 3.433454 2.154175 4.027341 4.514124 3.414839 2.650325 5.376749 5.753353 6.088660 4.546908 4.727901 3.801070 0.000000 2.856883 6.480542 3.702845 3.309957 4.490354 1.090160 2.137107 2.671547 2.141090 2.933292 3.759632 2.729857 3.331517 4.110816 4.741020 4.859658 4.077165 4.755132 5.119953 1.768583 0.000000 4.884876 4.871095 4.013773 2.917906 5.113869 3.714896 2.681018 2.142192 3.665365 3.375795 1.082721 3.461499 4.524479 3.872867 2.143778 3.374572 4.192701 4.942756 4.774364 4.604139 4.145155 0.000000 4.692662 5.789095 4.882651 4.296032 3.880532 2.753687 3.222879 3.103853 2.155927 3.758328 3.180299 1.084477 3.380607 4.376250 3.878366 4.401684 2.156861 3.385848 6.190656 3.771919 2.592889 3.272885 0.000000 6.034861 9.247439 2.791482 3.670411 2.065609 2.737587 3.579811 4.915145 2.149932 5.921395 5.488174 3.377367 1.084825 7.178568 6.818293 7.540527 3.804792 3.260156 3.786617 2.417557 3.634212 5.091475 4.287343 0.000000 2.837829 2.864559 6.761472 5.520675 8.591968 5.313084 4.683720 3.419415 6.255094 2.153913 3.871526 6.081946 7.598153 1.081376 3.411196 2.158586 7.301566 8.440805 7.740921 6.034230 4.710827 4.954205 5.188046 8.002713 0.000000 5.622740 2.873121 6.346066 5.079321 7.237181 5.631242 4.649980 3.414926 5.687131 3.860722 2.153477 5.068196 6.746696 3.409311 1.081913 2.154268 5.693551 6.751085 7.062004 6.622731 5.661536 2.476998 4.423246 7.424973 4.304295 0.000000 7.181748 7.476494 6.262392 5.986312 3.372533 4.696783 5.229682 5.306514 3.396419 6.169076 4.946212 2.160441 3.802843 6.659641 5.523918 6.345115 1.083342 2.150863 7.381087 5.517745 4.821024 4.562712 2.505530 4.887015 7.507425 5.633821 0.000000 8.491162 9.606364 6.158041 6.406838 2.067328 5.338377 6.012849 6.618168 3.823721 7.705626 6.404275 3.383472 3.260762 8.487809 7.305525 8.282995 2.153703 1.085003 7.034438 5.783777 5.825881 5.747431 4.294375 4.126168 9.400305 7.430180 2.483703 0.000000 6.422156 8.782029 2.088842 2.592619 5.322135 4.615616 3.794490 4.791579 4.828615 5.952071 4.997819 5.764793 4.602285 7.050546 6.252578 7.156023 6.363853 6.131018 1.093101 4.504993 5.631722 4.428347 6.273956 4.206485 7.962819 6.688889 7.241112 6.872046 0.000000 6.604932 9.911445 2.018060 3.230761 5.203242 4.578400 4.240925 5.554953 4.885891 6.570046 6.103978 6.099618 4.386504 7.839104 7.446206 8.198689 6.725961 6.297016 1.090063 4.061729 5.598655 5.663540 6.734435 3.614344 8.656927 8.027881 7.732287 7.057715 1.787136 0.000000 5.693006 8.909422 2.089911 2.607052 6.273927 4.597794 3.787840 4.831097 5.310609 5.669194 5.443193 6.424479 5.269593 6.850290 6.660935 7.262650 7.291996 7.183267 1.093221 4.229481 5.477158 5.211062 6.799713 4.682561 7.597345 7.304027 8.224836 8.051478 1.792958 1.787291 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303673 0.1867890 0.1572410 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= 520 520 520 520 520 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 1592.4476531140 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 -0.0331015939 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 1592.0377055054 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 -0.0331362167 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 1591.5639167182 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 -0.0332171438 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 1590.9373485017 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 -0.0331791224 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 1590.9609733449 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 -0.0332048391 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 1589.9693599787 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 -0.0332845781 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 1589.3461382808 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 -0.0332714636 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 1585.6375031338 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 -0.0331786815 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 1586.5833202485 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 -0.0331717391 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 1586.1157022983 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 -0.0331807643 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 1585.7210527974 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 -0.0331675774 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 1585.8114316571 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 -0.0331628701 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 1585.6884132303 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 -0.0331540475 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 1585.6128821836 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 -0.0331522870 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 1585.6228331755 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 -0.0331523724 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= 1.24D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.44D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63676162768 -1645.82058164526 -0.183820017583 -1646.03404134073 -0.213459695468 -1646.04690624762 -0.012864906891 -1646.05453233672 -0.007626089098 -1646.05506915969 -0.000536822977 -1646.05510501984 -0.000035860150 -1646.05510883600 -0.000003816155 -1646.05510916584 -0.000000329844 -1646.05510918604 -0.000000020196 -1646.05510918962 -0.000000003586 -1646.05510918988 -0.000000000258 -1646.05510919010 -0.000000000218 -1646.05510919007 0.000000000033 -1646.05510918999 0.000000000079 -1646.05510919 15 1.641327015001e+03 -7.093041980974e+03 2.197136547063e+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. 4.33287641e-01 2.07524230e-01 4.08996342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 0.003772345 -0.007811822 -0.012881312 -0.014768219 -0.001633386 0.003906971 0.015752418 0.008195097 -0.008987777 -0.010902898 -0.009113594 0.010800858 0.009535373 0.006203915 0.005708407 0.002615383 -0.000088129 -0.006308649 -0.008461183 0.002791142 -0.004209425 0.001746867 -0.000296690 0.001254901 0.000075103 -0.000524683 -0.001643478 -0.002894635 0.003082368 0.004547562 0.001925019 0.002833078 0.004211279 -0.004905653 -0.001245910 -0.002481704 0.006736251 -0.007662216 -0.001934881 -0.003166346 -0.002658024 -0.002902050 -0.000414355 0.002480379 0.004257547 0.007190479 0.000798642 -0.001981871 -0.004013666 0.001637411 -0.000680929 -0.006470595 0.008219819 0.001975530 0.010499555 -0.005706368 0.006485746 0.001360062 -0.000858885 0.001673122 -0.001098102 -0.000410787 0.000621908 0.001339777 0.000609172 -0.000163812 -0.000401254 -0.001302289 -0.000389033 0.000458657 -0.001188789 -0.000168145 -0.000435508 -0.000428908 -0.000293589 -0.000964760 0.000246376 0.000698517 -0.001422306 0.000822333 -0.000018824 -0.000073573 0.001396196 0.000594880 -0.001911475 0.001585112 0.001123836 0.001136019 0.001288139 -0.001353712 -0.001838779 -0.001258701 -0.001461875 0.015752418 0.004837037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05864916225 -1646.05865101949 -0.000001857234 -1646.05865101646 0.000000003022 -1646.05865104960 -0.000000033136 -1646.05865105070 -0.000000001096 -1646.05865105091 -0.000000000214 -1646.05865105091 0.000000000002 -1646.05865105092 -0.000000000015 -1646.05865105109 -0.000000000165 -1646.05865105 9 1.640794066225e+03 -7.046757637789e+03 2.174307729944e+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) PT85186.100S Mon Nov 22 09:04:50 2021 6.29733618e-01 5.34775057e-01 -1.02485008e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0586511 3.284E-9 4.639E-6 -1.0941275,-3.8378506,4.9319781,-13.1507685,2.0511042,2.8834366 C01 [X(C14H12Cl2N2O1)] -0.8076412 0.0763924 0.1566324 -0.000006440 -0.000001130 0.000005118 0.000002645 0.000002549 0.000015009 0.000008288 0.000000260 -0.000005975 -0.000005257 -0.000002577 0.000000081 0.000003093 -0.000002172 -0.000008750 -0.000002596 -0.000001411 0.000001606 -0.000000470 0.000000062 -0.000004221 -0.000002135 0.000000340 0.000006182 -0.000005323 -0.000001915 -0.000004323 -0.000001178 -0.000001927 0.000003009 0.000003786 0.000002375 0.000004392 -0.000001072 -0.000001532 -0.000000942 0.000001161 0.000000573 -0.000006411 -0.000001055 0.000001768 0.000011302 0.000005267 0.000002904 0.000008286 -0.000002176 0.000000283 0.000010290 0.000000826 0.000001320 -0.000001653 -0.000001471 0.000001180 -0.000004599 -0.000000111 0.000001747 -0.000010410 -0.000004846 -0.000002172 -0.000003431 -0.000005993 -0.000002179 -0.000000316 0.000004810 0.000001835 0.000002473 -0.000001671 -0.000000272 0.000002250 -0.000002314 -0.000002020 -0.000008497 -0.000003804 -0.000000335 0.000011288 0.000005634 0.000003090 0.000009001 0.000000922 0.000000193 -0.000000187 0.000002438 0.000000066 -0.000006969 0.000004897 0.000000604 -0.000006618 0.000002102 -0.000000426 -0.000010374 0.000002042 -0.000001084 -0.000006611 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-CIBELES2-317 PAULAPLA Optimization pyrifenox_E CONF40 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_E CONF40 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_E/water/CONF40/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 1.7629 1.7615 1.4005 1.4351 1.2809 1.3406 1.3414 1.5161 1.5161 1.0904 1.0902 1.4876 1.3992 1.3993 1.3968 1.3965 1.3901 1.3909 1.0827 1.3909 1.0845 1.0848 1.3907 1.0814 1.3898 1.0819 1.3918 1.0833 1.085 1.0931 1.0901 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.7827 112.4893 117.3525 109.8334 109.7064 109.0753 110.4078 109.3841 108.4032 125.2594 115.512 119.0043 122.4958 119.7583 117.7015 121.3656 121.0701 117.5511 119.949 117.8631 122.1578 121.5885 118.7779 119.6253 119.1443 120.1298 120.7259 124.046 116.3833 119.5702 118.0781 120.7606 121.1593 118.6172 120.6056 120.7761 118.7231 119.4225 121.854 118.675 121.159 120.1659 123.2297 116.4655 120.3043 110.6995 105.2873 110.7792 109.8895 110.1855 109.8947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -178.2119 -60.4385 -179.1439 62.1032 -1.158 -175.6349 0.2844 -179.9644 -0.4533 179.7952 -83.4626 90.8375 38.0668 -147.6332 156.6662 -29.0337 -77.3715 101.2818 161.5199 -19.8267 42.3114 -139.0353 -116.865 65.6171 68.2905 -109.2274 4.7278 -177.3106 -177.7058 0.2557 177.2853 -1.6664 -0.3503 -179.302 178.5119 -1.4938 -0.1871 179.8072 -178.6733 1.583 0.0297 -179.714 178.1948 -1.2925 0.1927 -179.2946 -0.0071 -179.6115 178.936 -0.6685 0.0334 179.8701 -179.9609 -0.1242 179.6506 -0.5725 -0.8642 178.9127 -179.741 0.4836 -0.1373 -179.9127 0.3021 -179.9557 -179.5363 0.206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00098 0.00436 0.00475 0.00718 0.01310 0.01502 0.01593 0.01696 0.01708 0.01733 0.01902 0.02077 0.02237 0.02437 0.02476 0.02521 0.02766 0.02783 0.02981 0.03010 0.03400 0.03510 0.03841 0.04908 0.05680 0.05997 0.08150 0.08295 0.08350 0.10819 0.11193 0.11615 0.11934 0.12198 0.12506 0.12801 0.13016 0.13281 0.15230 0.15386 0.17587 0.17628 0.17793 0.18122 0.18431 0.18605 0.18805 0.19418 0.19462 0.19888 0.20639 0.22706 0.22755 0.24052 0.24924 0.25357 0.27894 0.28646 0.29618 0.31451 0.32566 0.33192 0.33331 0.33928 0.34182 0.34565 0.34894 0.35382 0.35501 0.35801 0.35972 0.36147 0.36325 0.36461 0.37472 0.41699 0.41795 0.43069 0.43727 0.46204 0.46665 0.47158 0.47933 0.48881 0.50509 0.53425 0.85544 Angle between quadratic step and forces= 73.14 degrees. 1 2 0.00006299 0.00000000 0.00000000 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 3.33134 3.32882 2.64650 2.71190 2.42054 2.53345 2.53489 2.86497 2.86508 2.06050 2.06010 2.81112 2.64404 2.64426 2.63964 2.63896 2.62688 2.62843 2.04605 2.62841 2.04937 2.05002 2.62795 2.04350 2.62635 2.04452 2.63018 2.04722 2.05036 2.06566 2.05992 2.06589 1.91607 1.96331 2.04819 1.91695 1.91474 1.90372 1.92698 1.90911 1.89199 2.18619 2.01606 2.07702 2.13795 2.09018 2.05428 2.11823 2.11307 2.05165 2.09350 2.05710 2.13206 2.12212 2.07307 2.08786 2.07946 2.09666 2.10707 2.16501 2.03127 2.08689 2.06085 2.10767 2.11463 2.07026 2.10496 2.10794 2.07211 2.08432 2.12675 2.07127 2.11462 2.09729 2.15076 2.03271 2.09971 1.93207 1.83761 1.93346 1.91793 1.92310 1.91802 -3.11039 -1.05485 -3.12665 1.08391 -0.02021 -3.06541 0.00496 -3.14097 -0.00791 3.13802 -1.45670 1.58541 0.66439 -2.57668 2.73434 -0.50673 -1.35039 1.76770 2.81905 -0.34604 0.73847 -2.42662 -2.03968 1.14523 1.19189 -1.90638 0.08252 -3.09465 -3.10155 0.00446 3.09421 -0.02909 -0.00611 -3.12941 3.11562 -0.02607 -0.00327 3.13823 -3.11844 0.02763 0.00052 -3.13660 3.11009 -0.02256 0.00336 -3.12928 -0.00012 -3.13481 3.12302 -0.01167 0.00058 3.13933 -3.14091 -0.00217 3.13549 -0.00999 -0.01508 3.12262 -3.13707 0.00844 -0.00240 -3.14007 0.00527 -3.14082 -3.13350 0.00359 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00006 0.00006 0.00006 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00008 0.00009 0.00008 0.00009 0.00009 0.00010 0.00003 0.00004 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.33133 3.32881 2.64654 2.71189 2.42054 2.53345 2.53490 2.86496 2.86508 2.06050 2.06011 2.81112 2.64404 2.64426 2.63964 2.63897 2.62688 2.62843 2.04605 2.62841 2.04937 2.05002 2.62795 2.04351 2.62635 2.04452 2.63018 2.04722 2.05036 2.06566 2.05992 2.06589 1.91607 1.96330 2.04818 1.91698 1.91473 1.90372 1.92697 1.90911 1.89199 2.18619 2.01606 2.07702 2.13795 2.09017 2.05429 2.11824 2.11306 2.05165 2.09351 2.05711 2.13205 2.12212 2.07307 2.08786 2.07946 2.09666 2.10706 2.16501 2.03128 2.08689 2.06086 2.10766 2.11463 2.07026 2.10497 2.10794 2.07211 2.08432 2.12675 2.07127 2.11462 2.09729 2.15076 2.03270 2.09971 1.93208 1.83761 1.93347 1.91793 1.92309 1.91802 -3.11037 -1.05479 -3.12659 1.08397 -0.02020 -3.06540 0.00497 -3.14097 -0.00791 3.13802 -1.45672 1.58539 0.66437 -2.57670 2.73431 -0.50676 -1.35031 1.76779 2.81913 -0.34595 0.73856 -2.42653 -2.03965 1.14527 1.19192 -1.90635 0.08250 -3.09466 -3.10157 0.00445 3.09421 -0.02909 -0.00611 -3.12941 3.11563 -0.02606 -0.00326 3.13823 -3.11845 0.02761 0.00051 -3.13661 3.11010 -0.02254 0.00337 -3.12928 -0.00012 -3.13481 3.12303 -0.01166 0.00058 3.13933 -3.14091 -0.00217 3.13549 -0.00999 -0.01508 3.12262 -3.13708 0.00843 -0.00240 -3.14007 0.00527 -3.14083 -3.13351 0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000303 0.000063 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.148529e-10 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 1.7629 1.7615 1.4005 1.4351 1.2809 1.3406 1.3414 1.5161 1.5161 1.0904 1.0902 1.4876 1.3992 1.3993 1.3968 1.3965 1.3901 1.3909 1.0827 1.3909 1.0845 1.0848 1.3907 1.0814 1.3898 1.0819 1.3918 1.0833 1.085 1.0931 1.0901 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.7827 112.4893 117.3525 109.8334 109.7064 109.0753 110.4078 109.3841 108.4032 125.2594 115.512 119.0043 122.4958 119.7583 117.7015 121.3656 121.0701 117.5511 119.949 117.8631 122.1578 121.5885 118.7779 119.6253 119.1443 120.1298 120.7259 124.046 116.3833 119.5702 118.0781 120.7606 121.1593 118.6172 120.6056 120.7761 118.7231 119.4225 121.854 118.675 121.159 120.1659 123.2297 116.4655 120.3043 110.6995 105.2873 110.7792 109.8895 110.1855 109.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -178.2119 -60.4385 -179.1439 62.1032 -1.158 -175.6349 0.2844 -179.9644 -0.4533 179.7952 -83.4626 90.8375 38.0668 -147.6332 156.6662 -29.0337 -77.3715 101.2818 161.5199 -19.8267 42.3114 -139.0353 -116.865 65.6171 68.2905 -109.2274 4.7278 -177.3106 -177.7058 0.2557 177.2853 -1.6664 -0.3503 -179.302 178.5119 -1.4938 -0.1871 179.8072 -178.6733 1.583 0.0297 -179.714 178.1948 -1.2925 0.1927 -179.2946 -0.0071 -179.6115 178.936 -0.6685 0.0334 179.8701 -179.9609 -0.1242 179.6506 -0.5725 -0.8642 178.9127 -179.741 0.4836 -0.1373 -179.9127 0.3021 -179.9557 -179.5363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1585.6228331755 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 -0.0331523724 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.413416 0.000000 4.799207 8.073448 0.000000 3.922220 6.712931 1.400470 0.000000 7.164695 9.312448 4.347125 4.859089 0.000000 3.403608 6.871907 2.692495 2.486214 3.792992 0.000000 3.092595 6.037519 2.230325 1.280895 4.582357 1.516078 0.000000 2.743739 4.551183 3.602682 2.344124 5.551376 2.588135 1.487578 0.000000 4.776258 7.331003 3.232631 3.234309 2.417396 1.516136 2.481312 3.369446 0.000000 1.762869 4.005059 4.632860 3.428012 6.657992 3.292419 2.531191 1.399164 4.317432 0.000000 4.029020 4.015714 4.289859 3.020939 5.696297 3.578364 2.497436 1.399280 3.861569 2.394972 0.000000 5.213824 6.733466 4.407048 4.105796 2.796057 2.540558 3.211989 3.537861 1.396836 4.419411 3.648734 0.000000 5.938460 8.622653 3.241806 3.756592 1.340646 2.536572 3.420721 4.543407 1.396479 5.589469 4.947995 2.388685 0.000000 2.707510 2.718720 5.924512 4.639503 7.694088 4.570401 3.813407 2.441396 5.414006 1.390084 2.790213 5.225592 6.737539 0.000000 4.540910 2.727613 5.654672 4.340512 6.863652 4.780372 3.787268 2.435483 5.049246 2.778815 1.390907 4.578117 6.205196 2.430121 0.000000 3.998176 1.761534 6.328520 4.982153 7.757276 5.161296 4.276199 2.789665 5.695160 2.384532 2.391213 5.266467 6.975425 1.390652 1.389803 0.000000 6.601954 7.597913 5.288539 5.148557 2.404744 3.807194 4.442108 4.773926 2.403770 5.727473 4.611284 1.390893 2.720246 6.424517 5.433585 6.269218 0.000000 7.421711 8.838775 5.219641 5.425137 1.341404 4.254170 4.966573 5.617599 2.739024 6.689605 5.526638 2.393661 2.291123 7.536172 6.506885 7.429225 1.391832 0.000000 5.870160 8.910343 1.435074 2.319739 5.271192 4.125219 3.473460 4.661954 4.568871 5.689294 5.168547 5.686668 4.359242 6.905237 6.475486 7.220543 6.428075 6.206943 0.000000 3.727117 7.811939 2.431021 2.708914 3.984773 1.090368 2.145282 3.433454 2.154175 4.027341 4.514124 3.414839 2.650325 5.376749 5.753353 6.088660 4.546908 4.727901 3.801070 0.000000 2.856883 6.480542 3.702845 3.309957 4.490354 1.090160 2.137107 2.671547 2.141090 2.933292 3.759632 2.729857 3.331517 4.110816 4.741020 4.859658 4.077165 4.755132 5.119953 1.768583 0.000000 4.884876 4.871095 4.013773 2.917906 5.113869 3.714896 2.681018 2.142192 3.665365 3.375795 1.082721 3.461499 4.524479 3.872867 2.143778 3.374572 4.192701 4.942756 4.774364 4.604139 4.145155 0.000000 4.692662 5.789095 4.882651 4.296032 3.880532 2.753687 3.222879 3.103853 2.155927 3.758328 3.180299 1.084477 3.380607 4.376250 3.878366 4.401684 2.156861 3.385848 6.190656 3.771919 2.592889 3.272885 0.000000 6.034861 9.247439 2.791482 3.670411 2.065609 2.737587 3.579811 4.915145 2.149932 5.921395 5.488174 3.377367 1.084825 7.178568 6.818293 7.540527 3.804792 3.260156 3.786617 2.417557 3.634212 5.091475 4.287343 0.000000 2.837829 2.864559 6.761472 5.520675 8.591968 5.313084 4.683720 3.419415 6.255094 2.153913 3.871526 6.081946 7.598153 1.081376 3.411196 2.158586 7.301566 8.440805 7.740921 6.034230 4.710827 4.954205 5.188046 8.002713 0.000000 5.622740 2.873121 6.346066 5.079321 7.237181 5.631242 4.649980 3.414926 5.687131 3.860722 2.153477 5.068196 6.746696 3.409311 1.081913 2.154268 5.693551 6.751085 7.062004 6.622731 5.661536 2.476998 4.423246 7.424973 4.304295 0.000000 7.181748 7.476494 6.262392 5.986312 3.372533 4.696783 5.229682 5.306514 3.396419 6.169076 4.946212 2.160441 3.802843 6.659641 5.523918 6.345115 1.083342 2.150863 7.381087 5.517745 4.821024 4.562712 2.505530 4.887015 7.507425 5.633821 0.000000 8.491162 9.606364 6.158041 6.406838 2.067328 5.338377 6.012849 6.618168 3.823721 7.705626 6.404275 3.383472 3.260762 8.487809 7.305525 8.282995 2.153703 1.085003 7.034438 5.783777 5.825881 5.747431 4.294375 4.126168 9.400305 7.430180 2.483703 0.000000 6.422156 8.782029 2.088842 2.592619 5.322135 4.615616 3.794490 4.791579 4.828615 5.952071 4.997819 5.764793 4.602285 7.050546 6.252578 7.156023 6.363853 6.131018 1.093101 4.504993 5.631722 4.428347 6.273956 4.206485 7.962819 6.688889 7.241112 6.872046 0.000000 6.604932 9.911445 2.018060 3.230761 5.203242 4.578400 4.240925 5.554953 4.885891 6.570046 6.103978 6.099618 4.386504 7.839104 7.446206 8.198689 6.725961 6.297016 1.090063 4.061729 5.598655 5.663540 6.734435 3.614344 8.656927 8.027881 7.732287 7.057715 1.787136 0.000000 5.693006 8.909422 2.089911 2.607052 6.273927 4.597794 3.787840 4.831097 5.310609 5.669194 5.443193 6.424479 5.269593 6.850290 6.660935 7.262650 7.291996 7.183267 1.093221 4.229481 5.477158 5.211062 6.799713 4.682561 7.597345 7.304027 8.224836 8.051478 1.792958 1.787291 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303673 0.1867890 0.1572410 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.24D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.44D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05865105090 -1646.05865105 1 1.640794065673e+03 -7.046757635940e+03 2.174307728648e+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. 9561 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.69D+02 6.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 4.78D+01 8.98D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 4.11D-01 4.94D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.32D-03 3.60D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 7.90D-06 2.38D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.76D-08 1.19D-05. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.67D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.75D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.966 38.201 300.941 24.994 -29.631 242.264 368.101 40.439 319.885 29.728 -39.042 264.831 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51109.700S Mon Nov 22 09:40:24 2021 6.29733553e-01 5.34774957e-01 -1.02489035e-02 3.50966011e+02 3.82010677e+01 3.00941071e+02 2.49941174e+01 -2.96313093e+01 2.42264022e+02 -7.6549 -1.7294 -0.0019 -0.0008 0.0009 5.8869 13.9099 34.4003 37.6623 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 13.3187 34.3878 37.5874 46.1367 70.8050 92.9685 112.0043 145.6406 170.3579 175.2204 192.5221 198.2784 239.9087 295.4322 309.6036 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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 22-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_E/water/CONF40/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_E CONF40 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 1585.6228331755 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 -0.0331523724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413416 0.000000 4.799207 8.073448 0.000000 3.922220 6.712931 1.400470 0.000000 7.164695 9.312448 4.347125 4.859089 0.000000 3.403608 6.871907 2.692495 2.486214 3.792992 0.000000 3.092595 6.037519 2.230325 1.280895 4.582357 1.516078 0.000000 2.743739 4.551183 3.602682 2.344124 5.551376 2.588135 1.487578 0.000000 4.776258 7.331003 3.232631 3.234309 2.417396 1.516136 2.481312 3.369446 0.000000 1.762869 4.005059 4.632860 3.428012 6.657992 3.292419 2.531191 1.399164 4.317432 0.000000 4.029020 4.015714 4.289859 3.020939 5.696297 3.578364 2.497436 1.399280 3.861569 2.394972 0.000000 5.213824 6.733466 4.407048 4.105796 2.796057 2.540558 3.211989 3.537861 1.396836 4.419411 3.648734 0.000000 5.938460 8.622653 3.241806 3.756592 1.340646 2.536572 3.420721 4.543407 1.396479 5.589469 4.947995 2.388685 0.000000 2.707510 2.718720 5.924512 4.639503 7.694088 4.570401 3.813407 2.441396 5.414006 1.390084 2.790213 5.225592 6.737539 0.000000 4.540910 2.727613 5.654672 4.340512 6.863652 4.780372 3.787268 2.435483 5.049246 2.778815 1.390907 4.578117 6.205196 2.430121 0.000000 3.998176 1.761534 6.328520 4.982153 7.757276 5.161296 4.276199 2.789665 5.695160 2.384532 2.391213 5.266467 6.975425 1.390652 1.389803 0.000000 6.601954 7.597913 5.288539 5.148557 2.404744 3.807194 4.442108 4.773926 2.403770 5.727473 4.611284 1.390893 2.720246 6.424517 5.433585 6.269218 0.000000 7.421711 8.838775 5.219641 5.425137 1.341404 4.254170 4.966573 5.617599 2.739024 6.689605 5.526638 2.393661 2.291123 7.536172 6.506885 7.429225 1.391832 0.000000 5.870160 8.910343 1.435074 2.319739 5.271192 4.125219 3.473460 4.661954 4.568871 5.689294 5.168547 5.686668 4.359242 6.905237 6.475486 7.220543 6.428075 6.206943 0.000000 3.727117 7.811939 2.431021 2.708914 3.984773 1.090368 2.145282 3.433454 2.154175 4.027341 4.514124 3.414839 2.650325 5.376749 5.753353 6.088660 4.546908 4.727901 3.801070 0.000000 2.856883 6.480542 3.702845 3.309957 4.490354 1.090160 2.137107 2.671547 2.141090 2.933292 3.759632 2.729857 3.331517 4.110816 4.741020 4.859658 4.077165 4.755132 5.119953 1.768583 0.000000 4.884876 4.871095 4.013773 2.917906 5.113869 3.714896 2.681018 2.142192 3.665365 3.375795 1.082721 3.461499 4.524479 3.872867 2.143778 3.374572 4.192701 4.942756 4.774364 4.604139 4.145155 0.000000 4.692662 5.789095 4.882651 4.296032 3.880532 2.753687 3.222879 3.103853 2.155927 3.758328 3.180299 1.084477 3.380607 4.376250 3.878366 4.401684 2.156861 3.385848 6.190656 3.771919 2.592889 3.272885 0.000000 6.034861 9.247439 2.791482 3.670411 2.065609 2.737587 3.579811 4.915145 2.149932 5.921395 5.488174 3.377367 1.084825 7.178568 6.818293 7.540527 3.804792 3.260156 3.786617 2.417557 3.634212 5.091475 4.287343 0.000000 2.837829 2.864559 6.761472 5.520675 8.591968 5.313084 4.683720 3.419415 6.255094 2.153913 3.871526 6.081946 7.598153 1.081376 3.411196 2.158586 7.301566 8.440805 7.740921 6.034230 4.710827 4.954205 5.188046 8.002713 0.000000 5.622740 2.873121 6.346066 5.079321 7.237181 5.631242 4.649980 3.414926 5.687131 3.860722 2.153477 5.068196 6.746696 3.409311 1.081913 2.154268 5.693551 6.751085 7.062004 6.622731 5.661536 2.476998 4.423246 7.424973 4.304295 0.000000 7.181748 7.476494 6.262392 5.986312 3.372533 4.696783 5.229682 5.306514 3.396419 6.169076 4.946212 2.160441 3.802843 6.659641 5.523918 6.345115 1.083342 2.150863 7.381087 5.517745 4.821024 4.562712 2.505530 4.887015 7.507425 5.633821 0.000000 8.491162 9.606364 6.158041 6.406838 2.067328 5.338377 6.012849 6.618168 3.823721 7.705626 6.404275 3.383472 3.260762 8.487809 7.305525 8.282995 2.153703 1.085003 7.034438 5.783777 5.825881 5.747431 4.294375 4.126168 9.400305 7.430180 2.483703 0.000000 6.422156 8.782029 2.088842 2.592619 5.322135 4.615616 3.794490 4.791579 4.828615 5.952071 4.997819 5.764793 4.602285 7.050546 6.252578 7.156023 6.363853 6.131018 1.093101 4.504993 5.631722 4.428347 6.273956 4.206485 7.962819 6.688889 7.241112 6.872046 0.000000 6.604932 9.911445 2.018060 3.230761 5.203242 4.578400 4.240925 5.554953 4.885891 6.570046 6.103978 6.099618 4.386504 7.839104 7.446206 8.198689 6.725961 6.297016 1.090063 4.061729 5.598655 5.663540 6.734435 3.614344 8.656927 8.027881 7.732287 7.057715 1.787136 0.000000 5.693006 8.909422 2.089911 2.607052 6.273927 4.597794 3.787840 4.831097 5.310609 5.669194 5.443193 6.424479 5.269593 6.850290 6.660935 7.262650 7.291996 7.183267 1.093221 4.229481 5.477158 5.211062 6.799713 4.682561 7.597345 7.304027 8.224836 8.051478 1.792958 1.787291 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303673 0.1867890 0.1572410 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.24D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.44D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05865105088 -1646.05865105088 0.000000000000 -1646.05865105 2 1.640794066054e+03 -7.046757635840e+03 2.174307728167e+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. PT913.200S Mon Nov 22 09:41:05 2021 GINC-CIBELES2-317 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0586511 RMSD=3.820e-09 Dipole=-0.8076411,0.0763924,0.1566325 Quadrupole=-1.0941271,-3.8378507,4.9319777,-13.1507684,2.0511043,2.8834366 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.4020781391 -2.4331155419 -2.1088254863 0 -4.6145465815 -1.8074017908 1.2331305219 0 3.3068905317 -0.5622761319 0.29448483 0 2.0237522206 -1.0141500964 0.6271739035 0 2.7412773567 3.7184289852 -0.2086488367 0 1.3767181465 0.3644421804 -1.3380465667 0 1.1255807171 -0.5694678619 -0.1704706664 0 -0.2756177969 -0.9253884658 0.1800325675 0 1.4186784051 1.7990759289 -0.849443425 0 -1.0798897552 -1.7161432895 -0.6479255703 0 -0.8479776875 -0.4200916688 1.3526642517 0 0.24825326 2.497698675 -0.5441845956 0 2.6337649125 2.4612652185 -0.6617611422 0 -2.4055782056 -1.9992271819 -0.340114456 0 -2.171786583 -0.6827222626 1.6890838986 0 -2.9335664015 -1.4671420029 0.8312206183 0 0.3419953907 3.8018219882 -0.0697809793 0 1.6043894737 4.3674155163 0.0840416905 0 4.2696762922 -1.1266140817 1.1967068213 0 2.3163723436 0.1007463096 -1.8242734403 0 0.5706342389 0.2526896819 -2.0634360071 0 -0.2447055877 0.2033917918 2.0004413753 0 -0.7184932425 2.0246529539 -0.6773016126 0 3.5627901687 1.9510628874 -0.8929545525 0 -3.0034933142 -2.6225325015 -0.9907772347 0 -2.60001925 -0.2786859767 2.596777109 0 -0.5445344196 4.3743044996 0.1750826555 0 1.7082703993 5.382539314 0.4527742547 0 4.055986924 -0.8277842109 2.2262247054 0 5.2306677476 -0.7181346523 0.8838550472 0 4.2846930427 -2.2167274573 1.115716284 Gaussian 16 22-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_E/water/CONF40/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_E CONF40 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 1585.6228331755 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 -0.0331523724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413416 0.000000 4.799207 8.073448 0.000000 3.922220 6.712931 1.400470 0.000000 7.164695 9.312448 4.347125 4.859089 0.000000 3.403608 6.871907 2.692495 2.486214 3.792992 0.000000 3.092595 6.037519 2.230325 1.280895 4.582357 1.516078 0.000000 2.743739 4.551183 3.602682 2.344124 5.551376 2.588135 1.487578 0.000000 4.776258 7.331003 3.232631 3.234309 2.417396 1.516136 2.481312 3.369446 0.000000 1.762869 4.005059 4.632860 3.428012 6.657992 3.292419 2.531191 1.399164 4.317432 0.000000 4.029020 4.015714 4.289859 3.020939 5.696297 3.578364 2.497436 1.399280 3.861569 2.394972 0.000000 5.213824 6.733466 4.407048 4.105796 2.796057 2.540558 3.211989 3.537861 1.396836 4.419411 3.648734 0.000000 5.938460 8.622653 3.241806 3.756592 1.340646 2.536572 3.420721 4.543407 1.396479 5.589469 4.947995 2.388685 0.000000 2.707510 2.718720 5.924512 4.639503 7.694088 4.570401 3.813407 2.441396 5.414006 1.390084 2.790213 5.225592 6.737539 0.000000 4.540910 2.727613 5.654672 4.340512 6.863652 4.780372 3.787268 2.435483 5.049246 2.778815 1.390907 4.578117 6.205196 2.430121 0.000000 3.998176 1.761534 6.328520 4.982153 7.757276 5.161296 4.276199 2.789665 5.695160 2.384532 2.391213 5.266467 6.975425 1.390652 1.389803 0.000000 6.601954 7.597913 5.288539 5.148557 2.404744 3.807194 4.442108 4.773926 2.403770 5.727473 4.611284 1.390893 2.720246 6.424517 5.433585 6.269218 0.000000 7.421711 8.838775 5.219641 5.425137 1.341404 4.254170 4.966573 5.617599 2.739024 6.689605 5.526638 2.393661 2.291123 7.536172 6.506885 7.429225 1.391832 0.000000 5.870160 8.910343 1.435074 2.319739 5.271192 4.125219 3.473460 4.661954 4.568871 5.689294 5.168547 5.686668 4.359242 6.905237 6.475486 7.220543 6.428075 6.206943 0.000000 3.727117 7.811939 2.431021 2.708914 3.984773 1.090368 2.145282 3.433454 2.154175 4.027341 4.514124 3.414839 2.650325 5.376749 5.753353 6.088660 4.546908 4.727901 3.801070 0.000000 2.856883 6.480542 3.702845 3.309957 4.490354 1.090160 2.137107 2.671547 2.141090 2.933292 3.759632 2.729857 3.331517 4.110816 4.741020 4.859658 4.077165 4.755132 5.119953 1.768583 0.000000 4.884876 4.871095 4.013773 2.917906 5.113869 3.714896 2.681018 2.142192 3.665365 3.375795 1.082721 3.461499 4.524479 3.872867 2.143778 3.374572 4.192701 4.942756 4.774364 4.604139 4.145155 0.000000 4.692662 5.789095 4.882651 4.296032 3.880532 2.753687 3.222879 3.103853 2.155927 3.758328 3.180299 1.084477 3.380607 4.376250 3.878366 4.401684 2.156861 3.385848 6.190656 3.771919 2.592889 3.272885 0.000000 6.034861 9.247439 2.791482 3.670411 2.065609 2.737587 3.579811 4.915145 2.149932 5.921395 5.488174 3.377367 1.084825 7.178568 6.818293 7.540527 3.804792 3.260156 3.786617 2.417557 3.634212 5.091475 4.287343 0.000000 2.837829 2.864559 6.761472 5.520675 8.591968 5.313084 4.683720 3.419415 6.255094 2.153913 3.871526 6.081946 7.598153 1.081376 3.411196 2.158586 7.301566 8.440805 7.740921 6.034230 4.710827 4.954205 5.188046 8.002713 0.000000 5.622740 2.873121 6.346066 5.079321 7.237181 5.631242 4.649980 3.414926 5.687131 3.860722 2.153477 5.068196 6.746696 3.409311 1.081913 2.154268 5.693551 6.751085 7.062004 6.622731 5.661536 2.476998 4.423246 7.424973 4.304295 0.000000 7.181748 7.476494 6.262392 5.986312 3.372533 4.696783 5.229682 5.306514 3.396419 6.169076 4.946212 2.160441 3.802843 6.659641 5.523918 6.345115 1.083342 2.150863 7.381087 5.517745 4.821024 4.562712 2.505530 4.887015 7.507425 5.633821 0.000000 8.491162 9.606364 6.158041 6.406838 2.067328 5.338377 6.012849 6.618168 3.823721 7.705626 6.404275 3.383472 3.260762 8.487809 7.305525 8.282995 2.153703 1.085003 7.034438 5.783777 5.825881 5.747431 4.294375 4.126168 9.400305 7.430180 2.483703 0.000000 6.422156 8.782029 2.088842 2.592619 5.322135 4.615616 3.794490 4.791579 4.828615 5.952071 4.997819 5.764793 4.602285 7.050546 6.252578 7.156023 6.363853 6.131018 1.093101 4.504993 5.631722 4.428347 6.273956 4.206485 7.962819 6.688889 7.241112 6.872046 0.000000 6.604932 9.911445 2.018060 3.230761 5.203242 4.578400 4.240925 5.554953 4.885891 6.570046 6.103978 6.099618 4.386504 7.839104 7.446206 8.198689 6.725961 6.297016 1.090063 4.061729 5.598655 5.663540 6.734435 3.614344 8.656927 8.027881 7.732287 7.057715 1.787136 0.000000 5.693006 8.909422 2.089911 2.607052 6.273927 4.597794 3.787840 4.831097 5.310609 5.669194 5.443193 6.424479 5.269593 6.850290 6.660935 7.262650 7.291996 7.183267 1.093221 4.229481 5.477158 5.211062 6.799713 4.682561 7.597345 7.304027 8.224836 8.051478 1.792958 1.787291 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303673 0.1867890 0.1572410 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.24D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.44D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 520 520 520 520 520 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05865105088 -1646.05865105073 0.000000000145 -1646.05865105 2 1.640794066054e+03 -7.046757635840e+03 2.174307728167e+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 4.8613 255.04 0.0158 0.000 72 77 -0.14779 73 78 -0.21290 74 77 0.22393 74 79 0.18342 76 77 0.28203 76 78 0.44760 76 79 -0.14150 -1645.88000188 2 Singlet-A 4.9004 253.01 0.0968 0.000 72 77 0.15106 73 77 -0.10562 75 77 0.26216 76 77 0.54164 76 78 -0.18398 76 79 0.17090 3 Singlet-A 4.9341 251.28 0.0307 0.000 72 77 0.11264 73 77 -0.18047 73 78 -0.31001 73 79 -0.20897 74 78 0.32388 76 77 -0.21981 76 79 0.33688 4 Singlet-A 5.0960 243.30 0.1477 0.000 71 77 0.10084 75 77 0.59915 75 78 -0.11957 76 77 -0.21957 76 79 -0.11755 5 Singlet-A 5.1569 240.43 0.0575 0.000 72 77 0.12979 73 78 0.24657 73 80 -0.12283 75 78 0.16928 76 78 0.41224 76 79 0.35836 6 Singlet-A 5.2322 236.96 0.0141 0.000 73 77 0.24943 73 79 -0.11763 73 80 -0.28132 74 79 0.14826 74 80 0.23843 75 78 -0.25367 75 79 -0.10352 76 80 0.34841 7 Singlet-A 5.2732 235.12 0.0337 0.000 71 80 -0.10351 72 77 -0.11758 73 77 0.12131 73 78 -0.14255 73 79 -0.12163 73 80 -0.16518 74 77 -0.20581 74 79 0.12469 74 80 0.12925 75 78 0.46165 75 79 0.12690 76 79 -0.14483 8 Singlet-A 5.3283 232.69 0.0103 0.000 72 77 0.11652 72 78 -0.15524 74 77 0.47479 75 78 0.23373 76 78 -0.17244 76 79 0.14807 76 80 0.22430 9 Singlet-A 5.4363 228.07 0.0435 0.000 72 77 0.39248 72 78 0.10068 72 79 -0.14391 74 78 0.27753 74 79 -0.21855 75 79 -0.12057 76 79 -0.32417 76 80 0.12635 10 Singlet-A 5.5158 224.78 0.0215 0.000 72 77 0.16924 73 77 0.26893 74 77 0.11460 74 78 0.12162 75 78 -0.21125 75 79 0.40993 76 80 -0.33202 PT23022.500S Mon Nov 22 09:57:10 2021 GINC-CIBELES2-317 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0586511 RMSD=3.777e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.4020781391 -2.4331155419 -2.1088254863 0 -4.6145465815 -1.8074017908 1.2331305219 0 3.3068905317 -0.5622761319 0.29448483 0 2.0237522206 -1.0141500964 0.6271739035 0 2.7412773567 3.7184289852 -0.2086488367 0 1.3767181465 0.3644421804 -1.3380465667 0 1.1255807171 -0.5694678619 -0.1704706664 0 -0.2756177969 -0.9253884658 0.1800325675 0 1.4186784051 1.7990759289 -0.849443425 0 -1.0798897552 -1.7161432895 -0.6479255703 0 -0.8479776875 -0.4200916688 1.3526642517 0 0.24825326 2.497698675 -0.5441845956 0 2.6337649125 2.4612652185 -0.6617611422 0 -2.4055782056 -1.9992271819 -0.340114456 0 -2.171786583 -0.6827222626 1.6890838986 0 -2.9335664015 -1.4671420029 0.8312206183 0 0.3419953907 3.8018219882 -0.0697809793 0 1.6043894737 4.3674155163 0.0840416905 0 4.2696762922 -1.1266140817 1.1967068213 0 2.3163723436 0.1007463096 -1.8242734403 0 0.5706342389 0.2526896819 -2.0634360071 0 -0.2447055877 0.2033917918 2.0004413753 0 -0.7184932425 2.0246529539 -0.6773016126 0 3.5627901687 1.9510628874 -0.8929545525 0 -3.0034933142 -2.6225325015 -0.9907772347 0 -2.60001925 -0.2786859767 2.596777109 0 -0.5445344196 4.3743044996 0.1750826555 0 1.7082703993 5.382539314 0.4527742547 0 4.055986924 -0.8277842109 2.2262247054 0 5.2306677476 -0.7181346523 0.8838550472 0 4.2846930427 -2.2167274573 1.115716284 Gaussian 16 22-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_E/water/CONF40/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_E CONF40 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 1585.6228331755 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 -0.0331523724 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.413416 0.000000 4.799207 8.073448 0.000000 3.922220 6.712931 1.400470 0.000000 7.164695 9.312448 4.347125 4.859089 0.000000 3.403608 6.871907 2.692495 2.486214 3.792992 0.000000 3.092595 6.037519 2.230325 1.280895 4.582357 1.516078 0.000000 2.743739 4.551183 3.602682 2.344124 5.551376 2.588135 1.487578 0.000000 4.776258 7.331003 3.232631 3.234309 2.417396 1.516136 2.481312 3.369446 0.000000 1.762869 4.005059 4.632860 3.428012 6.657992 3.292419 2.531191 1.399164 4.317432 0.000000 4.029020 4.015714 4.289859 3.020939 5.696297 3.578364 2.497436 1.399280 3.861569 2.394972 0.000000 5.213824 6.733466 4.407048 4.105796 2.796057 2.540558 3.211989 3.537861 1.396836 4.419411 3.648734 0.000000 5.938460 8.622653 3.241806 3.756592 1.340646 2.536572 3.420721 4.543407 1.396479 5.589469 4.947995 2.388685 0.000000 2.707510 2.718720 5.924512 4.639503 7.694088 4.570401 3.813407 2.441396 5.414006 1.390084 2.790213 5.225592 6.737539 0.000000 4.540910 2.727613 5.654672 4.340512 6.863652 4.780372 3.787268 2.435483 5.049246 2.778815 1.390907 4.578117 6.205196 2.430121 0.000000 3.998176 1.761534 6.328520 4.982153 7.757276 5.161296 4.276199 2.789665 5.695160 2.384532 2.391213 5.266467 6.975425 1.390652 1.389803 0.000000 6.601954 7.597913 5.288539 5.148557 2.404744 3.807194 4.442108 4.773926 2.403770 5.727473 4.611284 1.390893 2.720246 6.424517 5.433585 6.269218 0.000000 7.421711 8.838775 5.219641 5.425137 1.341404 4.254170 4.966573 5.617599 2.739024 6.689605 5.526638 2.393661 2.291123 7.536172 6.506885 7.429225 1.391832 0.000000 5.870160 8.910343 1.435074 2.319739 5.271192 4.125219 3.473460 4.661954 4.568871 5.689294 5.168547 5.686668 4.359242 6.905237 6.475486 7.220543 6.428075 6.206943 0.000000 3.727117 7.811939 2.431021 2.708914 3.984773 1.090368 2.145282 3.433454 2.154175 4.027341 4.514124 3.414839 2.650325 5.376749 5.753353 6.088660 4.546908 4.727901 3.801070 0.000000 2.856883 6.480542 3.702845 3.309957 4.490354 1.090160 2.137107 2.671547 2.141090 2.933292 3.759632 2.729857 3.331517 4.110816 4.741020 4.859658 4.077165 4.755132 5.119953 1.768583 0.000000 4.884876 4.871095 4.013773 2.917906 5.113869 3.714896 2.681018 2.142192 3.665365 3.375795 1.082721 3.461499 4.524479 3.872867 2.143778 3.374572 4.192701 4.942756 4.774364 4.604139 4.145155 0.000000 4.692662 5.789095 4.882651 4.296032 3.880532 2.753687 3.222879 3.103853 2.155927 3.758328 3.180299 1.084477 3.380607 4.376250 3.878366 4.401684 2.156861 3.385848 6.190656 3.771919 2.592889 3.272885 0.000000 6.034861 9.247439 2.791482 3.670411 2.065609 2.737587 3.579811 4.915145 2.149932 5.921395 5.488174 3.377367 1.084825 7.178568 6.818293 7.540527 3.804792 3.260156 3.786617 2.417557 3.634212 5.091475 4.287343 0.000000 2.837829 2.864559 6.761472 5.520675 8.591968 5.313084 4.683720 3.419415 6.255094 2.153913 3.871526 6.081946 7.598153 1.081376 3.411196 2.158586 7.301566 8.440805 7.740921 6.034230 4.710827 4.954205 5.188046 8.002713 0.000000 5.622740 2.873121 6.346066 5.079321 7.237181 5.631242 4.649980 3.414926 5.687131 3.860722 2.153477 5.068196 6.746696 3.409311 1.081913 2.154268 5.693551 6.751085 7.062004 6.622731 5.661536 2.476998 4.423246 7.424973 4.304295 0.000000 7.181748 7.476494 6.262392 5.986312 3.372533 4.696783 5.229682 5.306514 3.396419 6.169076 4.946212 2.160441 3.802843 6.659641 5.523918 6.345115 1.083342 2.150863 7.381087 5.517745 4.821024 4.562712 2.505530 4.887015 7.507425 5.633821 0.000000 8.491162 9.606364 6.158041 6.406838 2.067328 5.338377 6.012849 6.618168 3.823721 7.705626 6.404275 3.383472 3.260762 8.487809 7.305525 8.282995 2.153703 1.085003 7.034438 5.783777 5.825881 5.747431 4.294375 4.126168 9.400305 7.430180 2.483703 0.000000 6.422156 8.782029 2.088842 2.592619 5.322135 4.615616 3.794490 4.791579 4.828615 5.952071 4.997819 5.764793 4.602285 7.050546 6.252578 7.156023 6.363853 6.131018 1.093101 4.504993 5.631722 4.428347 6.273956 4.206485 7.962819 6.688889 7.241112 6.872046 0.000000 6.604932 9.911445 2.018060 3.230761 5.203242 4.578400 4.240925 5.554953 4.885891 6.570046 6.103978 6.099618 4.386504 7.839104 7.446206 8.198689 6.725961 6.297016 1.090063 4.061729 5.598655 5.663540 6.734435 3.614344 8.656927 8.027881 7.732287 7.057715 1.787136 0.000000 5.693006 8.909422 2.089911 2.607052 6.273927 4.597794 3.787840 4.831097 5.310609 5.669194 5.443193 6.424479 5.269593 6.850290 6.660935 7.262650 7.291996 7.183267 1.093221 4.229481 5.477158 5.211062 6.799713 4.682561 7.597345 7.304027 8.224836 8.051478 1.792958 1.787291 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4303673 0.1867890 0.1572410 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= 1.16D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.07D-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= 970 970 970 970 970 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06215278887 -1646.11808344328 -0.055930654414 -1646.11805174449 0.000031698793 -1646.11842890521 -0.000377160720 -1646.11846257385 -0.000033668642 -1646.11846541103 -0.000002837175 -1646.11846563846 -0.000000227434 -1646.11846565668 -0.000000018219 -1646.11846565957 -0.000000002892 -1646.11846565979 -0.000000000215 -1646.11846565993 -0.000000000140 -1646.11846565984 0.000000000084 -1646.11846566 12 1.640524838310e+03 -7.046863276652e+03 2.174622782114e+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. PT22600.700S Mon Nov 22 10:12:56 2021 GINC-CIBELES2-317 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF40 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1184657 RMSD=5.602e-09 Dipole=-0.7749991,0.0867727,0.1257283 Quadrupole=-1.1295256,-3.7343032,4.8638288,-12.791125,1.8962942,2.7757611 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.4020781391 -2.4331155419 -2.1088254863 0 -4.6145465815 -1.8074017908 1.2331305219 0 3.3068905317 -0.5622761319 0.29448483 0 2.0237522206 -1.0141500964 0.6271739035 0 2.7412773567 3.7184289852 -0.2086488367 0 1.3767181465 0.3644421804 -1.3380465667 0 1.1255807171 -0.5694678619 -0.1704706664 0 -0.2756177969 -0.9253884658 0.1800325675 0 1.4186784051 1.7990759289 -0.849443425 0 -1.0798897552 -1.7161432895 -0.6479255703 0 -0.8479776875 -0.4200916688 1.3526642517 0 0.24825326 2.497698675 -0.5441845956 0 2.6337649125 2.4612652185 -0.6617611422 0 -2.4055782056 -1.9992271819 -0.340114456 0 -2.171786583 -0.6827222626 1.6890838986 0 -2.9335664015 -1.4671420029 0.8312206183 0 0.3419953907 3.8018219882 -0.0697809793 0 1.6043894737 4.3674155163 0.0840416905 0 4.2696762922 -1.1266140817 1.1967068213 0 2.3163723436 0.1007463096 -1.8242734403 0 0.5706342389 0.2526896819 -2.0634360071 0 -0.2447055877 0.2033917918 2.0004413753 0 -0.7184932425 2.0246529539 -0.6773016126 0 3.5627901687 1.9510628874 -0.8929545525 0 -3.0034933142 -2.6225325015 -0.9907772347 0 -2.60001925 -0.2786859767 2.596777109 0 -0.5445344196 4.3743044996 0.1750826555 0 1.7082703993 5.382539314 0.4527742547 0 4.055986924 -0.8277842109 2.2262247054 0 5.2306677476 -0.7181346523 0.8838550472 0 4.2846930427 -2.2167274573 1.115716284