Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization pyrifenox_E CONF41 octanol 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=n-Octanol) 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-2873818/Gau-3951.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2873818/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF41/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF41 octanol 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 1.73 1.7276 1.3583 1.4153 1.2705 1.3262 1.3273 1.508 1.5064 1.0894 1.09 1.4809 1.3921 1.3923 1.3903 1.3918 1.385 1.3844 1.0818 1.3851 1.0835 1.085 1.3854 1.0811 1.3849 1.0809 1.3858 1.0814 1.0842 1.0924 1.0885 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 110.0051 113.7101 117.996 108.3869 111.1676 109.8941 110.7828 109.4954 107.1029 126.1186 115.0964 118.2498 122.7483 119.5641 117.6631 121.3762 121.2953 117.2804 119.7502 118.2361 121.9887 121.6859 119.1524 119.158 119.2885 120.5291 120.1806 123.9053 116.3062 119.7876 118.4929 120.5753 120.9287 118.8315 120.1989 120.9681 119.0026 119.6706 121.3259 118.4616 121.1274 120.4108 123.0659 116.6725 120.2613 111.7647 106.1683 111.7761 108.9169 109.1745 108.9332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -177.7933 -60.8808 -179.5147 61.8254 -3.7009 -175.1093 0.2786 179.923 -0.5375 179.6547 -90.321 80.8446 31.6631 -157.1713 150.0557 -38.7787 -83.2125 94.1966 154.5682 -28.0226 36.6605 -145.9304 -119.8597 61.9809 68.0142 -110.1451 4.771 -177.0816 -177.0366 1.1107 177.3941 -1.8962 -0.858 179.8517 177.1796 -3.3064 -0.3296 179.1845 -177.3616 3.0057 0.1497 -179.4831 177.7693 -1.5912 -0.405 -179.7655 -0.0871 -179.652 179.2032 -0.3618 0.0967 179.9235 -179.419 0.4077 179.7396 -0.5951 -0.9023 178.7631 -179.5011 0.8357 0.0604 -179.6028 0.3552 -179.8436 -179.4728 0.3284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1606.1914197957 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= 7.74D-07 NBFU= 504 Berny optimization. local minimum Step number 12 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00639 0.01152 0.01473 0.01572 0.01627 0.01854 0.01897 0.02200 0.02214 0.02244 0.02253 0.02271 0.02283 0.02284 0.02287 0.02290 0.02294 0.02303 0.02350 0.02405 0.02568 0.03253 0.05245 0.05763 0.06658 0.09598 0.10337 0.10780 0.12947 0.14027 0.15958 0.15996 0.15997 0.15999 0.16000 0.16022 0.16051 0.16161 0.16805 0.19313 0.21688 0.22032 0.22390 0.22529 0.23389 0.23491 0.24010 0.24637 0.24970 0.25012 0.25352 0.26114 0.28779 0.30775 0.31586 0.32008 0.32727 0.33486 0.34545 0.34776 0.34981 0.35131 0.35350 0.35463 0.35548 0.35611 0.35802 0.35834 0.35881 0.35961 0.36314 0.41322 0.43398 0.43419 0.44770 0.45576 0.47404 0.47595 0.47965 0.48176 0.48812 0.49645 0.55957 0.58443 0.59447 0.80370 -3.22001148e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33139 3.32847 2.64022 2.70948 2.41891 2.52963 2.53210 2.86687 2.86530 2.06004 2.06016 2.81303 2.64456 2.64529 2.63922 2.64243 2.62780 2.62785 2.04675 2.62935 2.05021 2.05131 2.62781 2.04406 2.62658 2.04515 2.63132 2.04805 2.05212 2.06693 2.06106 2.06714 1.91207 1.96941 2.05334 1.91301 1.91443 1.90618 1.93077 1.90935 1.88979 2.18757 2.01278 2.07715 2.14566 2.08414 2.05268 2.11910 2.11317 2.05053 2.09679 2.05437 2.13145 2.12378 2.07122 2.08810 2.08107 2.09735 2.10477 2.16251 2.03241 2.08827 2.06290 2.10678 2.11346 2.07054 2.10541 2.10722 2.07334 2.08489 2.12494 2.07030 2.11413 2.09875 2.14861 2.03210 2.10247 1.93220 1.83860 1.93399 1.91785 1.92142 1.91827 -3.10322 -1.05435 -3.12670 1.08271 -0.02859 -3.05409 0.00518 -3.13683 -0.00577 3.13985 -1.53260 1.48899 0.59048 -2.67112 2.65904 -0.60256 -1.45990 1.65108 2.71006 -0.46216 0.62971 -2.54250 -2.06547 1.11753 1.18438 -1.91581 0.08609 -3.09285 -3.09621 0.00804 3.09345 -0.03389 -0.00893 -3.13627 3.11235 -0.03246 0.00032 3.13869 -3.11468 0.02735 -0.00254 3.13948 3.10700 -0.02413 0.00189 -3.12924 -0.00012 -3.13579 3.12708 -0.00859 -0.00089 3.13708 -3.13925 -0.00128 3.13464 -0.01151 -0.01746 3.11957 -3.13551 0.01067 0.00015 -3.13685 0.00375 3.14116 -3.13426 0.00315 0.00001 0.00001 -0.00002 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 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-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00010 0.00009 0.00009 0.00009 0.00009 0.00009 0.00017 0.00018 0.00017 0.00018 0.00018 0.00019 -0.00006 -0.00007 -0.00006 -0.00007 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00002 -0.00003 -0.00004 -0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00011 0.00009 0.00011 0.00008 0.00008 0.00006 0.00017 0.00017 0.00017 0.00017 0.00020 0.00020 -0.00005 -0.00006 -0.00002 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 3.33141 3.32849 2.64015 2.70952 2.41890 2.52962 2.53208 2.86686 2.86530 2.06004 2.06016 2.81303 2.64455 2.64530 2.63923 2.64243 2.62780 2.62785 2.04675 2.62935 2.05021 2.05132 2.62781 2.04405 2.62657 2.04514 2.63132 2.04805 2.05212 2.06692 2.06106 2.06713 1.91206 1.96942 2.05335 1.91301 1.91444 1.90620 1.93077 1.90936 1.88976 2.18756 2.01279 2.07715 2.14567 2.08414 2.05266 2.11910 2.11317 2.05053 2.09677 2.05436 2.13148 2.12378 2.07123 2.08809 2.08107 2.09735 2.10476 2.16251 2.03241 2.08827 2.06287 2.10680 2.11347 2.07054 2.10540 2.10723 2.07334 2.08488 2.12496 2.07030 2.11413 2.09876 2.14860 2.03210 2.10247 1.93218 1.83858 1.93397 1.91787 1.92145 1.91828 -3.10325 -1.05439 -3.12673 1.08268 -0.02860 -3.05408 0.00519 -3.13683 -0.00577 3.13985 -1.53248 1.48908 0.59059 -2.67104 2.65912 -0.60250 -1.45973 1.65125 2.71022 -0.46199 0.62992 -2.54230 -2.06551 1.11747 1.18436 -1.91585 0.08605 -3.09287 -3.09623 0.00803 3.09347 -0.03387 -0.00893 -3.13627 3.11235 -0.03248 0.00032 3.13868 -3.11468 0.02735 -0.00255 3.13948 3.10702 -0.02411 0.00189 -3.12923 -0.00012 -3.13579 3.12709 -0.00858 -0.00089 3.13709 -3.13924 -0.00126 3.13465 -0.01151 -0.01746 3.11958 -3.13552 0.01067 0.00015 -3.13686 0.00375 3.14115 -3.13427 0.00314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000857 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.171310e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7629 1.7614 1.3971 1.4338 1.28 1.3386 1.3399 1.5171 1.5163 1.0901 1.0902 1.4886 1.3994 1.3998 1.3966 1.3983 1.3906 1.3906 1.0831 1.3914 1.0849 1.0855 1.3906 1.0817 1.3899 1.0822 1.3924 1.0838 1.0859 1.0938 1.0907 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.5536 112.839 117.6478 109.6076 109.689 109.216 110.6251 109.3976 108.2772 125.3385 115.324 119.0118 122.9372 119.4126 117.6097 121.4153 121.0755 117.487 120.1371 117.7065 122.1233 121.6835 118.6724 119.6391 119.2364 120.1691 120.5942 123.9026 116.4485 119.6489 118.1952 120.7097 121.0923 118.6332 120.631 120.7349 118.7938 119.4554 121.7503 118.6193 121.1306 120.2498 123.1062 116.4305 120.4629 110.7067 105.3443 110.8094 109.8848 110.0891 109.9086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -177.8012 -60.41 -179.1466 62.0349 -1.638 -174.9866 0.297 -179.7272 -0.3305 179.9001 -87.8113 85.3127 33.8318 -153.0441 152.3518 -34.5242 -83.6459 94.5998 155.2748 -26.4796 36.0799 -145.6745 -118.3425 64.0298 67.8601 -109.7676 4.9324 -177.2074 -177.3996 0.4606 177.2416 -1.9415 -0.5116 -179.6948 178.3245 -1.8599 0.0183 179.8339 -178.4581 1.5669 -0.1458 179.8792 178.0181 -1.3823 0.1082 -179.2921 -0.0068 -179.6673 179.1686 -0.4919 -0.0513 179.7415 -179.8661 -0.0733 179.6018 -0.6595 -1.0003 178.7384 -179.6515 0.6115 0.0086 -179.7284 0.2146 179.975 -179.58 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0335635358 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 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 5.355929 0.000000 4.792497 7.975843 0.000000 3.924763 6.649729 1.358330 0.000000 7.006704 8.750404 4.505169 4.800381 0.000000 3.367523 6.807407 2.706891 2.479320 3.767030 0.000000 3.064535 5.990847 2.201602 1.270483 4.467915 1.508036 0.000000 2.705719 4.511274 3.556144 2.324511 5.265200 2.565437 1.480937 0.000000 4.623353 7.049720 3.370335 3.252292 2.398959 1.506368 2.444673 3.218138 0.000000 1.729996 3.969842 4.602798 3.424132 6.370580 3.265010 2.522210 1.392093 4.132218 0.000000 3.983519 3.977372 4.209420 2.967802 5.288555 3.555769 2.483225 1.392313 3.698927 2.382475 0.000000 4.914454 6.384379 4.592521 4.189099 2.772078 2.526432 3.221380 3.398696 1.390292 4.146705 3.570703 0.000000 5.852503 8.217565 3.370481 3.696994 1.326177 2.526716 3.320914 4.315753 1.391783 5.385597 4.619893 2.375659 0.000000 2.679256 2.687957 5.879594 4.623243 7.305855 4.534849 3.797473 2.428796 5.185282 1.385030 2.772941 4.889056 6.463758 0.000000 4.495429 2.696536 5.569905 4.287891 6.371650 4.750406 3.768558 2.424834 4.842435 2.766378 1.384356 4.405438 5.832320 2.414993 0.000000 3.964743 1.727648 6.266430 4.952356 7.285478 5.131215 4.263481 2.783662 5.463618 2.380848 2.383970 4.980258 6.634250 1.385411 1.384862 0.000000 6.278443 7.061164 5.502248 5.211379 2.385230 3.788383 4.416992 4.562668 2.394893 5.388536 4.406800 1.385093 2.705971 5.977198 5.098921 5.828320 0.000000 7.168670 8.223828 5.418491 5.425291 1.327326 4.230463 4.888870 5.344456 2.725662 6.352750 5.175585 2.380831 2.274448 7.081840 6.034518 6.920549 1.385779 0.000000 5.860166 8.779104 1.415283 2.272316 5.447787 4.119555 3.428088 4.592642 4.691719 5.641744 5.050757 5.877792 4.480247 6.839010 6.349979 7.126321 6.666832 6.435210 0.000000 3.845112 7.809158 2.421911 2.708246 3.990537 1.089376 2.155771 3.456732 2.149518 4.096262 4.496179 3.387819 2.675061 5.433365 5.743926 6.117174 4.525041 4.718261 3.781483 0.000000 2.754157 6.507638 3.675466 3.291289 4.488944 1.090048 2.140354 2.706214 2.133854 2.931682 3.835045 2.690142 3.349488 4.125291 4.817703 4.915769 4.045601 4.740550 5.070164 1.753108 0.000000 4.843287 4.828378 3.919926 2.848778 4.713109 3.706891 2.672370 2.139188 3.563604 3.365199 1.081758 3.542050 4.188420 3.854676 2.132112 3.362838 4.145909 4.669793 4.631680 4.559231 4.241293 0.000000 4.319793 5.571128 5.068555 4.437862 3.855461 2.748434 3.300621 3.081804 2.153403 3.509511 3.327909 1.083458 3.370279 4.080256 3.924446 4.245309 2.145050 3.369349 6.385630 3.736927 2.529271 3.611664 0.000000 6.059374 8.897498 2.837250 3.548182 2.052120 2.735788 3.459820 4.705789 2.148146 5.785869 5.145481 3.366760 1.084963 6.981406 6.452804 7.248031 3.790500 3.241066 3.816738 2.469357 3.673846 4.688192 4.281538 0.000000 2.816818 2.839397 6.727176 5.513138 8.216596 5.275306 4.667714 3.405886 6.020123 2.147168 3.853957 5.699717 7.345329 1.081079 3.396206 2.151205 6.807866 7.970024 7.690595 6.108362 4.701649 4.935706 4.801991 7.848818 0.000000 5.576213 2.854628 6.242116 5.010064 6.685964 5.598468 4.625017 3.400346 5.482731 3.847262 2.142458 4.940347 6.330646 3.396453 1.080900 2.150971 5.379830 6.243992 6.908179 6.591036 5.749641 2.455136 4.555778 6.994266 4.292588 0.000000 6.790954 6.888102 6.489312 6.074601 3.353136 4.675469 5.222469 5.112731 3.385107 5.797490 4.800631 2.153260 3.786666 6.158933 5.220218 5.875821 1.081407 2.146390 7.645045 5.486971 4.776519 4.620819 2.488835 4.870747 6.929781 5.376467 0.000000 8.220334 8.900438 6.363924 6.402147 2.056515 5.313717 5.928820 6.325107 3.809520 7.340496 6.018126 3.370471 3.242751 7.984283 6.772615 7.708928 2.147131 1.084195 7.282645 5.774576 5.811971 5.440629 4.276513 4.103713 8.874794 6.844364 2.479566 0.000000 6.418938 8.653250 2.083943 2.572821 5.415331 4.618050 3.772562 4.739071 4.939126 5.916979 4.889606 5.988081 4.641204 6.992340 6.131332 7.066974 6.621601 6.327777 1.092373 4.474660 5.614447 4.288527 6.537892 4.102854 7.919562 6.533149 7.548042 7.083167 0.000000 6.604602 9.791550 2.011421 3.186938 5.524260 4.590566 4.205482 5.497684 5.070277 6.532658 6.002027 6.351384 4.618543 7.783889 7.335050 8.116970 7.058768 6.654587 1.088501 4.038195 5.559188 5.539450 6.963988 3.758500 8.616690 7.888014 8.087857 7.451452 1.774566 0.000000 5.714999 8.786070 2.084025 2.580224 6.443844 4.612518 3.756827 4.773118 5.426474 5.639712 5.326957 6.578021 5.402855 6.800665 6.535975 7.176329 7.484139 7.378650 1.092301 4.272357 5.431730 5.064975 6.949939 4.772364 7.568110 7.146210 8.430774 8.264112 1.780508 1.774688 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4067597 0.2040041 0.1675086 0 0 0 0 0 0 0 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 5.411860 0.000000 4.842728 8.067938 0.000000 3.954952 6.709299 1.397145 0.000000 7.130912 9.047490 4.423654 4.835553 0.000000 3.418357 6.877021 2.700518 2.487258 3.791633 0.000000 3.108408 6.040439 2.231323 1.280034 4.530147 1.517081 0.000000 2.746547 4.553351 3.600994 2.341891 5.414978 2.589973 1.488591 0.000000 4.733826 7.225321 3.316853 3.266318 2.415638 1.516254 2.478790 3.313853 0.000000 1.762896 4.006829 4.647501 3.439729 6.530941 3.298021 2.537654 1.399440 4.245486 0.000000 4.030585 4.015748 4.268396 3.001293 5.486215 3.580510 2.494411 1.399830 3.799893 2.394518 0.000000 5.091296 6.625635 4.554024 4.216948 2.792509 2.541089 3.265991 3.528184 1.396616 4.321531 3.691808 0.000000 5.937359 8.432248 3.281586 3.711065 1.338620 2.538318 3.361227 4.424405 1.398313 5.497613 4.764608 2.389253 0.000000 2.705744 2.719469 5.933559 4.646327 7.515822 4.575871 3.818249 2.441658 5.322600 1.390573 2.788335 5.100507 6.611056 0.000000 4.541276 2.727998 5.635293 4.324555 6.612246 4.783583 3.786014 2.436820 4.966333 2.779372 1.390596 4.567840 6.003896 2.428939 0.000000 3.997804 1.761350 6.324257 4.978968 7.525389 5.166744 4.279356 2.792024 5.600117 2.386348 2.391248 5.180948 6.801970 1.390578 1.389924 0.000000 6.471391 7.395201 5.453835 5.252609 2.402581 3.808719 4.477381 4.725144 2.405145 5.596283 4.587767 1.391393 2.721707 6.243575 5.341412 6.105736 0.000000 7.335496 8.570158 5.355113 5.471012 1.339927 4.255658 4.957350 5.513907 2.740481 6.549557 5.386563 2.393918 2.291712 7.338219 6.303612 7.204150 1.392432 0.000000 5.911571 8.890557 1.433797 2.312725 5.369430 4.131376 3.469542 4.651959 4.659106 5.696957 5.133347 5.858564 4.405133 6.905451 6.440052 7.203265 6.633644 6.380232 0.000000 3.827465 7.849493 2.398372 2.693050 4.003623 1.090126 2.145762 3.452973 2.156821 4.083721 4.510745 3.402670 2.676341 5.431773 5.762016 6.123269 4.541760 4.735791 3.771071 0.000000 2.821950 6.536883 3.688727 3.301418 4.509419 1.090188 2.139800 2.700929 2.141385 2.947654 3.816245 2.699945 3.359517 4.141500 4.804520 4.912927 4.059053 4.758549 5.100773 1.767006 0.000000 4.887059 4.871666 3.974256 2.882299 4.894926 3.715920 2.673348 2.141848 3.629364 3.375293 1.083094 3.597440 4.320353 3.871398 2.143953 3.375052 4.265358 4.845153 4.717795 4.574569 4.206263 0.000000 4.522724 5.778306 5.042017 4.454067 3.877426 2.755508 3.325937 3.181180 2.156514 3.685817 3.385854 1.084922 3.382208 4.290022 4.027535 4.416117 2.156298 3.385860 6.379138 3.749639 2.535618 3.591037 0.000000 6.091047 9.062937 2.727733 3.542511 2.065096 2.741224 3.481294 4.778593 2.152985 5.850180 5.261118 3.379128 1.085508 7.075902 6.588005 7.368042 3.806908 3.260828 3.716653 2.464565 3.681223 4.807252 4.290572 0.000000 2.833862 2.864915 6.777947 5.532863 8.425809 5.319699 4.690087 3.419702 6.161345 2.154064 3.869923 5.924042 7.489791 1.081668 3.410195 2.158066 7.088168 8.233005 7.750297 6.103730 4.730917 4.953001 5.037149 7.935538 0.000000 5.623394 2.873244 6.317640 5.056943 6.952300 5.634411 4.647365 3.416474 5.607123 3.861616 2.153739 5.089420 6.519957 3.408509 1.082245 2.154224 5.624103 6.534226 7.013782 6.620246 5.733468 2.477669 4.628943 7.153681 4.303579 0.000000 7.013451 7.271719 6.449668 6.121687 3.371672 4.697963 5.285827 5.283326 3.397661 6.030138 4.983690 2.160965 3.804777 6.463924 5.482370 6.191588 1.083783 2.152656 7.620879 5.506832 4.791903 4.728900 2.503883 4.889601 7.258292 5.637572 0.000000 8.397669 9.294976 6.300003 6.454252 2.066398 5.340690 6.002941 6.507472 3.826045 7.553713 6.250678 3.385803 3.260857 8.267666 7.076296 8.028700 2.156693 1.085935 7.223312 5.792639 5.830976 5.638674 4.296597 4.125434 9.167040 7.179598 2.488960 0.000000 6.454021 8.746477 2.088330 2.585625 5.373747 4.621038 3.790570 4.776498 4.911643 5.950938 4.954058 5.964005 4.597959 7.038696 6.204605 7.125461 6.594479 6.296636 1.093772 4.467370 5.625391 4.362960 6.512428 4.051508 7.958982 6.626148 7.524900 7.053323 0.000000 6.654386 9.896069 2.018154 3.225675 5.369495 4.590547 4.241168 5.549793 4.999443 6.583490 6.073437 6.285896 4.486656 7.845249 7.414859 8.186263 6.962252 6.524333 1.090666 4.029645 5.582261 5.611548 6.920673 3.606548 8.673095 7.982638 7.998009 7.308044 1.788128 0.000000 5.735288 8.892325 2.089675 2.600100 6.366782 4.600806 3.780181 4.818832 5.387218 5.676979 5.406326 6.566846 5.318782 6.852353 6.625298 7.246617 7.465743 7.334512 1.093883 4.216529 5.443582 5.152635 6.954848 4.649411 7.609854 7.255631 8.427923 8.218845 1.792997 1.788479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117846 0.1932676 0.1608436 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 1588.8759682484 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 -0.0331047045 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.1735172464 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 -0.0330494384 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1587.1066655167 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 -0.0331082968 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1587.7169213915 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 -0.0331004151 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.2512020943 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 -0.0331269702 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.2127686367 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 -0.0331295704 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.1339943966 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 -0.0331292815 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.0932566119 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 -0.0331303347 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.0561675441 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 -0.0331297695 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.0341760792 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 -0.0331294573 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1588.0290099548 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 -0.0331293740 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.25D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.49D-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 -1645.64115641820 -1645.82326090274 -0.182104484543 -1646.03886672575 -0.215605823011 -1646.05252718981 -0.013660464058 -1646.06013139207 -0.007604202258 -1646.06069788054 -0.000566488471 -1646.06073818934 -0.000040308797 -1646.06074235129 -0.000004161958 -1646.06074272800 -0.000000376710 -1646.06074275077 -0.000000022765 -1646.06074275437 -0.000000003604 -1646.06074275485 -0.000000000477 -1646.06074275485 -0.000000000002 -1646.06074275477 0.000000000082 -1646.06074275492 -0.000000000146 -1646.06074275 15 1.641326855970e+03 -7.088301071907e+03 2.194756829288e+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. 4.60133760e-01 2.01109085e-01 1.20440097e-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 0.003185882 -0.007305544 -0.013322549 -0.014593553 -0.001901057 0.004411256 0.014926862 0.008803650 -0.009163096 -0.009817942 -0.010197107 0.010485297 0.010721431 0.006170427 0.003365957 0.001916652 -0.000492520 -0.006436259 -0.008693426 0.002309796 -0.004288755 0.001790304 0.000105715 0.001227875 -0.000346222 -0.000424761 -0.001378087 -0.002510296 0.003088749 0.004815694 0.001717395 0.002627882 0.004131049 -0.005289164 -0.001083813 -0.001650532 0.005596682 -0.007645661 -0.003032002 -0.003189690 -0.002535942 -0.002807186 -0.000107024 0.002235710 0.004322542 0.007126864 0.000909600 -0.002218346 -0.004072098 0.001661150 0.000217899 -0.005650967 0.007815883 0.003133296 0.010622346 -0.004590550 0.006797724 0.001347736 -0.000859547 0.001498149 -0.000859969 -0.000096260 0.000782852 0.001258314 0.000559107 -0.000143721 -0.000480370 -0.001316237 -0.000097690 0.000605927 -0.001112981 -0.000114407 -0.000370814 -0.000441635 -0.000281529 -0.001020773 0.000139069 0.000851757 -0.001372408 0.000922340 0.000177270 0.000166794 0.001463555 0.000560019 -0.001972744 0.001504591 0.000959750 0.001056373 0.001241064 -0.001483274 -0.001692102 -0.001554672 -0.001320953 0.014926862 0.004785181 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.06409811340 -1646.06410029873 -0.000002185330 -1646.06410028252 0.000000016207 -1646.06410034529 -0.000000062772 -1646.06410034694 -0.000000001646 -1646.06410034725 -0.000000000306 -1646.06410034725 -0.000000000001 -1646.06410034735 -0.000000000100 -1646.06410034724 0.000000000105 -1646.06410035 9 1.640791195093e+03 -7.051565399214e+03 2.176715352779e+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) PT62324S Mon Nov 22 21:14:45 2021 4.97927578e-01 3.36456777e-01 7.53081307e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0641003 4.193E-9 6.039E-6 -0.2356931,-3.9365476,4.1722407,-12.3907187,1.9385862,1.5415547 C01 [X(C14H12Cl2N2O1)] -0.6039581 0.0160051 0.0422473 -0.000003294 0.000000447 -0.000003793 -0.000003880 0.000002323 0.000009768 -0.000020663 0.000000772 -0.000008844 0.000008642 0.000006487 -0.000012930 -0.000006205 -0.000006102 -0.000004611 -0.000008793 -0.000001726 0.000006589 0.000015684 -0.000001567 0.000006686 -0.000002187 -0.000002608 -0.000007586 0.000001093 -0.000003904 -0.000001793 -0.000003710 0.000006912 0.000014477 0.000003896 0.000003160 0.000004364 -0.000000554 -0.000000971 0.000003029 0.000002554 0.000009732 0.000002264 -0.000010800 -0.000005856 -0.000005224 -0.000004185 -0.000000268 0.000005106 0.000011192 0.000005870 0.000005502 -0.000001781 0.000000850 0.000000586 0.000013322 -0.000002090 0.000000863 0.000008064 -0.000013712 0.000007678 -0.000003982 -0.000000434 -0.000006486 -0.000001303 -0.000000055 -0.000004765 0.000002515 0.000000257 0.000002422 -0.000001448 0.000002687 0.000002342 0.000001401 -0.000002446 -0.000004047 -0.000001575 0.000003722 0.000006139 0.000004695 0.000001384 0.000004057 0.000001392 0.000000463 0.000004116 0.000003440 0.000000362 0.000000601 0.000001138 -0.000000924 -0.000007628 -0.000003135 -0.000001545 -0.000010187 -0.000001536 -0.000001221 -0.000008698 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-BELVIS10 PAULAPLA Optimization pyrifenox_E CONF41 octanol 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 CONF41 octanol 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/octanol/CONF41/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 1.7614 1.3971 1.4338 1.28 1.3386 1.3399 1.5171 1.5163 1.0901 1.0902 1.4886 1.3994 1.3998 1.3966 1.3983 1.3906 1.3906 1.0831 1.3914 1.0849 1.0855 1.3906 1.0817 1.3899 1.0822 1.3924 1.0838 1.0859 1.0938 1.0907 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.5536 112.839 117.6478 109.6076 109.689 109.216 110.6251 109.3976 108.2772 125.3385 115.324 119.0118 122.9372 119.4126 117.6097 121.4153 121.0755 117.487 120.1371 117.7065 122.1233 121.6835 118.6724 119.6391 119.2364 120.1691 120.5942 123.9026 116.4485 119.6489 118.1952 120.7097 121.0923 118.6332 120.631 120.7349 118.7938 119.4554 121.7503 118.6193 121.1306 120.2498 123.1062 116.4305 120.4629 110.7067 105.3443 110.8094 109.8848 110.0891 109.9086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -177.8012 -60.41 -179.1466 62.0349 -1.638 -174.9866 0.297 -179.7272 -0.3305 179.9001 -87.8113 85.3127 33.8318 -153.0441 152.3518 -34.5242 -83.6459 94.5998 155.2748 -26.4796 36.0799 -145.6745 -118.3425 64.0298 67.8601 -109.7676 4.9324 -177.2074 -177.3996 0.4606 177.2416 -1.9415 -0.5116 -179.6948 178.3245 -1.8599 0.0183 179.8339 -178.4581 1.5669 -0.1458 179.8792 178.0181 -1.3823 0.1082 -179.2921 -0.0068 -179.6673 179.1686 -0.4919 -0.0513 179.7415 -179.8661 -0.0733 179.6018 -0.6595 -1.0003 178.7384 -179.6515 0.6115 0.0086 -179.7284 0.2146 179.975 -179.58 0.1804 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00382 0.00464 0.00722 0.01392 0.01491 0.01496 0.01679 0.01695 0.01729 0.01911 0.02037 0.02160 0.02412 0.02431 0.02469 0.02738 0.02784 0.02978 0.03004 0.03258 0.03482 0.03827 0.04877 0.05505 0.06107 0.08048 0.08368 0.08413 0.10816 0.11273 0.11777 0.11897 0.12274 0.12360 0.12889 0.12966 0.13219 0.15280 0.15459 0.16630 0.17632 0.17849 0.18128 0.18273 0.18591 0.18682 0.19155 0.19600 0.19811 0.20673 0.22570 0.22654 0.24174 0.24906 0.25375 0.27772 0.28545 0.29482 0.31160 0.32470 0.33073 0.33195 0.33860 0.34120 0.34492 0.34775 0.35121 0.35371 0.35646 0.35853 0.36085 0.36239 0.36475 0.37603 0.41669 0.41846 0.43072 0.43741 0.46232 0.46423 0.46797 0.47207 0.49118 0.50495 0.53709 0.72647 Angle between quadratic step and forces= 73.28 degrees. 1 2 0.00024617 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 3.33139 3.32847 2.64022 2.70948 2.41891 2.52963 2.53210 2.86687 2.86530 2.06004 2.06016 2.81303 2.64456 2.64529 2.63922 2.64243 2.62780 2.62785 2.04675 2.62935 2.05021 2.05131 2.62781 2.04406 2.62658 2.04515 2.63132 2.04805 2.05212 2.06693 2.06106 2.06714 1.91207 1.96941 2.05334 1.91301 1.91443 1.90618 1.93077 1.90935 1.88979 2.18757 2.01278 2.07715 2.14566 2.08414 2.05268 2.11910 2.11317 2.05053 2.09679 2.05437 2.13145 2.12378 2.07122 2.08810 2.08107 2.09735 2.10477 2.16251 2.03241 2.08827 2.06290 2.10678 2.11346 2.07054 2.10541 2.10722 2.07334 2.08489 2.12494 2.07030 2.11413 2.09875 2.14861 2.03210 2.10247 1.93220 1.83860 1.93399 1.91785 1.92142 1.91827 -3.10322 -1.05435 -3.12670 1.08271 -0.02859 -3.05409 0.00518 -3.13683 -0.00577 3.13985 -1.53260 1.48899 0.59048 -2.67112 2.65904 -0.60256 -1.45990 1.65108 2.71006 -0.46216 0.62971 -2.54250 -2.06547 1.11753 1.18438 -1.91581 0.08609 -3.09285 -3.09621 0.00804 3.09345 -0.03389 -0.00893 -3.13627 3.11235 -0.03246 0.00032 3.13869 -3.11468 0.02735 -0.00254 3.13948 3.10700 -0.02413 0.00189 -3.12924 -0.00012 -3.13579 3.12708 -0.00859 -0.00089 3.13708 -3.13925 -0.00128 3.13464 -0.01151 -0.01746 3.11957 -3.13551 0.01067 0.00015 -3.13685 0.00375 3.14116 -3.13426 0.00315 0.00001 0.00001 -0.00002 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 0.00000 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 0.00001 -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 0.00000 0.00004 0.00003 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-0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00004 0.00003 -0.00007 0.00005 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00003 -0.00004 -0.00002 0.00002 0.00004 0.00002 -0.00009 -0.00008 -0.00007 -0.00006 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00016 0.00016 0.00016 0.00015 0.00012 0.00012 0.00016 0.00015 0.00015 0.00015 0.00021 0.00020 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00004 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00003 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 3.33143 3.32850 2.64015 2.70953 2.41890 2.52961 2.53208 2.86686 2.86530 2.06005 2.06016 2.81304 2.64455 2.64531 2.63923 2.64244 2.62781 2.62785 2.04675 2.62935 2.05021 2.05132 2.62782 2.04405 2.62657 2.04515 2.63133 2.04805 2.05212 2.06692 2.06106 2.06713 1.91205 1.96943 2.05336 1.91301 1.91445 1.90621 1.93077 1.90937 1.88974 2.18757 2.01279 2.07714 2.14568 2.08414 2.05267 2.11909 2.11318 2.05053 2.09677 2.05435 2.13149 2.12377 2.07124 2.08809 2.08107 2.09736 2.10475 2.16251 2.03241 2.08826 2.06286 2.10680 2.11348 2.07054 2.10540 2.10723 2.07334 2.08487 2.12497 2.07029 2.11412 2.09876 2.14860 2.03211 2.10247 1.93217 1.83857 1.93397 1.91787 1.92146 1.91829 -3.10331 -1.05443 -3.12677 1.08265 -0.02860 -3.05410 0.00519 -3.13683 -0.00578 3.13985 -1.53243 1.48915 0.59064 -2.67097 2.65916 -0.60244 -1.45973 1.65123 2.71021 -0.46201 0.62992 -2.54230 -2.06548 1.11750 1.18438 -1.91583 0.08603 -3.09289 -3.09624 0.00802 3.09348 -0.03386 -0.00892 -3.13626 3.11234 -0.03249 0.00032 3.13867 -3.11468 0.02736 -0.00255 3.13949 3.10703 -0.02410 0.00190 -3.12922 -0.00011 -3.13578 3.12710 -0.00857 -0.00089 3.13709 -3.13923 -0.00124 3.13465 -0.01150 -0.01745 3.11958 -3.13553 0.01066 0.00014 -3.13686 0.00375 3.14115 -3.13427 0.00313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001016 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.091255e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7629 1.7614 1.3971 1.4338 1.28 1.3386 1.3399 1.5171 1.5163 1.0901 1.0902 1.4886 1.3994 1.3998 1.3966 1.3983 1.3906 1.3906 1.0831 1.3914 1.0849 1.0855 1.3906 1.0817 1.3899 1.0822 1.3924 1.0838 1.0859 1.0938 1.0907 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.5536 112.839 117.6478 109.6076 109.689 109.216 110.6251 109.3976 108.2772 125.3385 115.324 119.0118 122.9372 119.4126 117.6097 121.4153 121.0755 117.487 120.1371 117.7065 122.1233 121.6835 118.6724 119.6391 119.2364 120.1691 120.5942 123.9026 116.4485 119.6489 118.1952 120.7097 121.0923 118.6332 120.631 120.7349 118.7938 119.4554 121.7503 118.6193 121.1306 120.2498 123.1062 116.4305 120.4629 110.7067 105.3443 110.8094 109.8848 110.0891 109.9086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -177.8012 -60.41 -179.1466 62.0349 -1.638 -174.9866 0.297 -179.7272 -0.3305 179.9001 -87.8113 85.3127 33.8318 -153.0441 152.3518 -34.5242 -83.6459 94.5998 155.2748 -26.4796 36.0799 -145.6745 -118.3425 64.0298 67.8601 -109.7676 4.9324 -177.2074 -177.3996 0.4606 177.2416 -1.9415 -0.5116 -179.6948 178.3245 -1.8599 0.0183 179.8339 -178.4581 1.5669 -0.1458 179.8792 178.0181 -1.3823 0.1082 -179.2921 -0.0068 -179.6673 179.1686 -0.4919 -0.0513 179.7415 -179.8661 -0.0733 179.6018 -0.6595 -1.0003 178.7384 -179.6515 0.6115 0.0086 -179.7284 0.2146 179.975 -179.58 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1588.0290099548 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 -0.0331293740 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.411860 0.000000 4.842728 8.067938 0.000000 3.954952 6.709299 1.397145 0.000000 7.130912 9.047490 4.423654 4.835553 0.000000 3.418357 6.877021 2.700518 2.487258 3.791633 0.000000 3.108408 6.040439 2.231323 1.280034 4.530147 1.517081 0.000000 2.746547 4.553351 3.600994 2.341891 5.414978 2.589973 1.488591 0.000000 4.733826 7.225321 3.316853 3.266318 2.415638 1.516254 2.478790 3.313853 0.000000 1.762896 4.006829 4.647501 3.439729 6.530941 3.298021 2.537654 1.399440 4.245486 0.000000 4.030585 4.015748 4.268396 3.001293 5.486215 3.580510 2.494411 1.399830 3.799893 2.394518 0.000000 5.091296 6.625635 4.554024 4.216948 2.792509 2.541089 3.265991 3.528184 1.396616 4.321531 3.691808 0.000000 5.937359 8.432248 3.281586 3.711065 1.338620 2.538318 3.361227 4.424405 1.398313 5.497613 4.764608 2.389253 0.000000 2.705744 2.719469 5.933559 4.646327 7.515822 4.575871 3.818249 2.441658 5.322600 1.390573 2.788335 5.100507 6.611056 0.000000 4.541276 2.727998 5.635293 4.324555 6.612246 4.783583 3.786014 2.436820 4.966333 2.779372 1.390596 4.567840 6.003896 2.428939 0.000000 3.997804 1.761350 6.324257 4.978968 7.525389 5.166744 4.279356 2.792024 5.600117 2.386348 2.391248 5.180948 6.801970 1.390578 1.389924 0.000000 6.471391 7.395201 5.453835 5.252609 2.402581 3.808719 4.477381 4.725144 2.405145 5.596283 4.587767 1.391393 2.721707 6.243575 5.341412 6.105736 0.000000 7.335496 8.570158 5.355113 5.471012 1.339927 4.255658 4.957350 5.513907 2.740481 6.549557 5.386563 2.393918 2.291712 7.338219 6.303612 7.204150 1.392432 0.000000 5.911571 8.890557 1.433797 2.312725 5.369430 4.131376 3.469542 4.651959 4.659106 5.696957 5.133347 5.858564 4.405133 6.905451 6.440052 7.203265 6.633644 6.380232 0.000000 3.827465 7.849493 2.398372 2.693050 4.003623 1.090126 2.145762 3.452973 2.156821 4.083721 4.510745 3.402670 2.676341 5.431773 5.762016 6.123269 4.541760 4.735791 3.771071 0.000000 2.821950 6.536883 3.688727 3.301418 4.509419 1.090188 2.139800 2.700929 2.141385 2.947654 3.816245 2.699945 3.359517 4.141500 4.804520 4.912927 4.059053 4.758549 5.100773 1.767006 0.000000 4.887059 4.871666 3.974256 2.882299 4.894926 3.715920 2.673348 2.141848 3.629364 3.375293 1.083094 3.597440 4.320353 3.871398 2.143953 3.375052 4.265358 4.845153 4.717795 4.574569 4.206263 0.000000 4.522724 5.778306 5.042017 4.454067 3.877426 2.755508 3.325937 3.181180 2.156514 3.685817 3.385854 1.084922 3.382208 4.290022 4.027535 4.416117 2.156298 3.385860 6.379138 3.749639 2.535618 3.591037 0.000000 6.091047 9.062937 2.727733 3.542511 2.065096 2.741224 3.481294 4.778593 2.152985 5.850180 5.261118 3.379128 1.085508 7.075902 6.588005 7.368042 3.806908 3.260828 3.716653 2.464565 3.681223 4.807252 4.290572 0.000000 2.833862 2.864915 6.777947 5.532863 8.425809 5.319699 4.690087 3.419702 6.161345 2.154064 3.869923 5.924042 7.489791 1.081668 3.410195 2.158066 7.088168 8.233005 7.750297 6.103730 4.730917 4.953001 5.037149 7.935538 0.000000 5.623394 2.873244 6.317640 5.056943 6.952300 5.634411 4.647365 3.416474 5.607123 3.861616 2.153739 5.089420 6.519957 3.408509 1.082245 2.154224 5.624103 6.534226 7.013782 6.620246 5.733468 2.477669 4.628943 7.153681 4.303579 0.000000 7.013451 7.271719 6.449668 6.121687 3.371672 4.697963 5.285827 5.283326 3.397661 6.030138 4.983690 2.160965 3.804777 6.463924 5.482370 6.191588 1.083783 2.152656 7.620879 5.506832 4.791903 4.728900 2.503883 4.889601 7.258292 5.637572 0.000000 8.397669 9.294976 6.300003 6.454252 2.066398 5.340690 6.002941 6.507472 3.826045 7.553713 6.250678 3.385803 3.260857 8.267666 7.076296 8.028700 2.156693 1.085935 7.223312 5.792639 5.830976 5.638674 4.296597 4.125434 9.167040 7.179598 2.488960 0.000000 6.454021 8.746477 2.088330 2.585625 5.373747 4.621038 3.790570 4.776498 4.911643 5.950938 4.954058 5.964005 4.597959 7.038696 6.204605 7.125461 6.594479 6.296636 1.093772 4.467370 5.625391 4.362960 6.512428 4.051508 7.958982 6.626148 7.524900 7.053323 0.000000 6.654386 9.896069 2.018154 3.225675 5.369495 4.590547 4.241168 5.549793 4.999443 6.583490 6.073437 6.285896 4.486656 7.845249 7.414859 8.186263 6.962252 6.524333 1.090666 4.029645 5.582261 5.611548 6.920673 3.606548 8.673095 7.982638 7.998009 7.308044 1.788128 0.000000 5.735288 8.892325 2.089675 2.600100 6.366782 4.600806 3.780181 4.818832 5.387218 5.676979 5.406326 6.566846 5.318782 6.852353 6.625298 7.246617 7.465743 7.334512 1.093883 4.216529 5.443582 5.152635 6.954848 4.649411 7.609854 7.255631 8.427923 8.218845 1.792997 1.788479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117846 0.1932676 0.1608436 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= 1.25D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.49D-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 -1646.06410034753 -1646.06410035 1 1.640791195601e+03 -7.051565401434e+03 2.176715354491e+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= 9.8629, EpsInf= 2.0435) 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= 2.64D+02 6.01D+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 8.43D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 4.12D-01 4.92D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.30D-03 3.73D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 7.63D-06 2.15D-04. 88 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.59D-08 1.14D-05. 45 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.46D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.23D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 601 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.835 36.385 283.583 25.848 -24.294 230.216 362.886 42.278 319.059 34.519 -35.274 272.503 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52630.600S Mon Nov 22 21:51:24 2021 4.97927642e-01 3.36456840e-01 7.53086583e-02 3.30835210e+02 3.63845213e+01 2.83582937e+02 2.58484288e+01 -2.42940078e+01 2.30215930e+02 -10.0837 -5.1067 -0.0019 -0.0010 -0.0005 4.3476 13.5519 29.6054 35.0819 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 12.6860 29.4856 35.0095 47.8592 66.0083 97.6325 112.3895 144.9610 168.7862 176.2390 193.3329 199.5948 240.8236 294.9410 309.6949 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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=n-Octanol) 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/octanol/CONF41/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_E CONF41 octanol 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 1588.0290099548 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 -0.0331293740 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411860 0.000000 4.842728 8.067938 0.000000 3.954952 6.709299 1.397145 0.000000 7.130912 9.047490 4.423654 4.835553 0.000000 3.418357 6.877021 2.700518 2.487258 3.791633 0.000000 3.108408 6.040439 2.231323 1.280034 4.530147 1.517081 0.000000 2.746547 4.553351 3.600994 2.341891 5.414978 2.589973 1.488591 0.000000 4.733826 7.225321 3.316853 3.266318 2.415638 1.516254 2.478790 3.313853 0.000000 1.762896 4.006829 4.647501 3.439729 6.530941 3.298021 2.537654 1.399440 4.245486 0.000000 4.030585 4.015748 4.268396 3.001293 5.486215 3.580510 2.494411 1.399830 3.799893 2.394518 0.000000 5.091296 6.625635 4.554024 4.216948 2.792509 2.541089 3.265991 3.528184 1.396616 4.321531 3.691808 0.000000 5.937359 8.432248 3.281586 3.711065 1.338620 2.538318 3.361227 4.424405 1.398313 5.497613 4.764608 2.389253 0.000000 2.705744 2.719469 5.933559 4.646327 7.515822 4.575871 3.818249 2.441658 5.322600 1.390573 2.788335 5.100507 6.611056 0.000000 4.541276 2.727998 5.635293 4.324555 6.612246 4.783583 3.786014 2.436820 4.966333 2.779372 1.390596 4.567840 6.003896 2.428939 0.000000 3.997804 1.761350 6.324257 4.978968 7.525389 5.166744 4.279356 2.792024 5.600117 2.386348 2.391248 5.180948 6.801970 1.390578 1.389924 0.000000 6.471391 7.395201 5.453835 5.252609 2.402581 3.808719 4.477381 4.725144 2.405145 5.596283 4.587767 1.391393 2.721707 6.243575 5.341412 6.105736 0.000000 7.335496 8.570158 5.355113 5.471012 1.339927 4.255658 4.957350 5.513907 2.740481 6.549557 5.386563 2.393918 2.291712 7.338219 6.303612 7.204150 1.392432 0.000000 5.911571 8.890557 1.433797 2.312725 5.369430 4.131376 3.469542 4.651959 4.659106 5.696957 5.133347 5.858564 4.405133 6.905451 6.440052 7.203265 6.633644 6.380232 0.000000 3.827465 7.849493 2.398372 2.693050 4.003623 1.090126 2.145762 3.452973 2.156821 4.083721 4.510745 3.402670 2.676341 5.431773 5.762016 6.123269 4.541760 4.735791 3.771071 0.000000 2.821950 6.536883 3.688727 3.301418 4.509419 1.090188 2.139800 2.700929 2.141385 2.947654 3.816245 2.699945 3.359517 4.141500 4.804520 4.912927 4.059053 4.758549 5.100773 1.767006 0.000000 4.887059 4.871666 3.974256 2.882299 4.894926 3.715920 2.673348 2.141848 3.629364 3.375293 1.083094 3.597440 4.320353 3.871398 2.143953 3.375052 4.265358 4.845153 4.717795 4.574569 4.206263 0.000000 4.522724 5.778306 5.042017 4.454067 3.877426 2.755508 3.325937 3.181180 2.156514 3.685817 3.385854 1.084922 3.382208 4.290022 4.027535 4.416117 2.156298 3.385860 6.379138 3.749639 2.535618 3.591037 0.000000 6.091047 9.062937 2.727733 3.542511 2.065096 2.741224 3.481294 4.778593 2.152985 5.850180 5.261118 3.379128 1.085508 7.075902 6.588005 7.368042 3.806908 3.260828 3.716653 2.464565 3.681223 4.807252 4.290572 0.000000 2.833862 2.864915 6.777947 5.532863 8.425809 5.319699 4.690087 3.419702 6.161345 2.154064 3.869923 5.924042 7.489791 1.081668 3.410195 2.158066 7.088168 8.233005 7.750297 6.103730 4.730917 4.953001 5.037149 7.935538 0.000000 5.623394 2.873244 6.317640 5.056943 6.952300 5.634411 4.647365 3.416474 5.607123 3.861616 2.153739 5.089420 6.519957 3.408509 1.082245 2.154224 5.624103 6.534226 7.013782 6.620246 5.733468 2.477669 4.628943 7.153681 4.303579 0.000000 7.013451 7.271719 6.449668 6.121687 3.371672 4.697963 5.285827 5.283326 3.397661 6.030138 4.983690 2.160965 3.804777 6.463924 5.482370 6.191588 1.083783 2.152656 7.620879 5.506832 4.791903 4.728900 2.503883 4.889601 7.258292 5.637572 0.000000 8.397669 9.294976 6.300003 6.454252 2.066398 5.340690 6.002941 6.507472 3.826045 7.553713 6.250678 3.385803 3.260857 8.267666 7.076296 8.028700 2.156693 1.085935 7.223312 5.792639 5.830976 5.638674 4.296597 4.125434 9.167040 7.179598 2.488960 0.000000 6.454021 8.746477 2.088330 2.585625 5.373747 4.621038 3.790570 4.776498 4.911643 5.950938 4.954058 5.964005 4.597959 7.038696 6.204605 7.125461 6.594479 6.296636 1.093772 4.467370 5.625391 4.362960 6.512428 4.051508 7.958982 6.626148 7.524900 7.053323 0.000000 6.654386 9.896069 2.018154 3.225675 5.369495 4.590547 4.241168 5.549793 4.999443 6.583490 6.073437 6.285896 4.486656 7.845249 7.414859 8.186263 6.962252 6.524333 1.090666 4.029645 5.582261 5.611548 6.920673 3.606548 8.673095 7.982638 7.998009 7.308044 1.788128 0.000000 5.735288 8.892325 2.089675 2.600100 6.366782 4.600806 3.780181 4.818832 5.387218 5.676979 5.406326 6.566846 5.318782 6.852353 6.625298 7.246617 7.465743 7.334512 1.093883 4.216529 5.443582 5.152635 6.954848 4.649411 7.609854 7.255631 8.427923 8.218845 1.792997 1.788479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117846 0.1932676 0.1608436 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= 1.25D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.49D-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 -1646.06410034747 -1646.06410034733 0.000000000144 -1646.06410035 2 1.640791195240e+03 -7.051565401722e+03 2.176715355140e+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. PT936.800S Mon Nov 22 21:52:07 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Wavefunction pyrifenox_E CONF41 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641003 RMSD=4.501e-09 Dipole=-0.6039581,0.0160052,0.0422471 Quadrupole=-0.2356937,-3.9365476,4.1722412,-12.3907189,1.9385861,1.5415546 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5451812411 -2.2839066107 -2.1189654519 0 -4.5258771042 -1.5771337164 1.4786399032 0 3.3743830624 -0.5953026204 0.1696248192 0 2.0932901793 -1.0129049708 0.5389788823 0 2.6208460592 3.7585693264 -0.041789346 0 1.4044804756 0.4226985329 -1.3717893243 0 1.1773411194 -0.531954009 -0.2148182148 0 -0.2177217992 -0.8465179903 0.1984043859 0 1.3872880395 1.8511762856 -0.8636737217 0 -1.1019138663 -1.5780825394 -0.6025018131 0 -0.700494665 -0.3568999885 1.4177187464 0 0.1888845376 2.5453757612 -0.683529358 0 2.5724983828 2.5104570649 -0.5232273695 0 -2.4193078125 -1.8137661973 -0.2248515073 0 -2.0125707146 -0.5741254873 1.8239532332 0 -2.8570854081 -1.2971001429 0.9896914938 0 0.2238039529 3.8425856307 -0.1815313432 0 1.4595847978 4.4055873756 0.1262715736 0 4.3456081826 -1.2132771796 1.0243778604 0 2.3567324034 0.1974762071 -1.8522742755 0 0.6106934645 0.2904316065 -2.1072600927 0 -0.032220125 0.2158989734 2.0489106607 0 -0.756220398 2.0762920464 -0.9361030734 0 3.5239918234 2.0029217424 -0.6473048214 0 -3.080000801 -2.3921064474 -0.8565254607 0 -2.3694581254 -0.1831375093 2.76788917 0 -0.6871287982 4.4108024095 -0.0334863606 0 1.5216947444 5.4159566187 0.5194013555 0 4.1768763122 -0.932388221 2.0679137567 0 5.310354038 -0.8310358042 0.6886542297 0 4.3192034277 -2.3017797048 0.9192849523 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=n-Octanol) 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/octanol/CONF41/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF41 octanol 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 1588.0290099548 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 -0.0331293740 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411860 0.000000 4.842728 8.067938 0.000000 3.954952 6.709299 1.397145 0.000000 7.130912 9.047490 4.423654 4.835553 0.000000 3.418357 6.877021 2.700518 2.487258 3.791633 0.000000 3.108408 6.040439 2.231323 1.280034 4.530147 1.517081 0.000000 2.746547 4.553351 3.600994 2.341891 5.414978 2.589973 1.488591 0.000000 4.733826 7.225321 3.316853 3.266318 2.415638 1.516254 2.478790 3.313853 0.000000 1.762896 4.006829 4.647501 3.439729 6.530941 3.298021 2.537654 1.399440 4.245486 0.000000 4.030585 4.015748 4.268396 3.001293 5.486215 3.580510 2.494411 1.399830 3.799893 2.394518 0.000000 5.091296 6.625635 4.554024 4.216948 2.792509 2.541089 3.265991 3.528184 1.396616 4.321531 3.691808 0.000000 5.937359 8.432248 3.281586 3.711065 1.338620 2.538318 3.361227 4.424405 1.398313 5.497613 4.764608 2.389253 0.000000 2.705744 2.719469 5.933559 4.646327 7.515822 4.575871 3.818249 2.441658 5.322600 1.390573 2.788335 5.100507 6.611056 0.000000 4.541276 2.727998 5.635293 4.324555 6.612246 4.783583 3.786014 2.436820 4.966333 2.779372 1.390596 4.567840 6.003896 2.428939 0.000000 3.997804 1.761350 6.324257 4.978968 7.525389 5.166744 4.279356 2.792024 5.600117 2.386348 2.391248 5.180948 6.801970 1.390578 1.389924 0.000000 6.471391 7.395201 5.453835 5.252609 2.402581 3.808719 4.477381 4.725144 2.405145 5.596283 4.587767 1.391393 2.721707 6.243575 5.341412 6.105736 0.000000 7.335496 8.570158 5.355113 5.471012 1.339927 4.255658 4.957350 5.513907 2.740481 6.549557 5.386563 2.393918 2.291712 7.338219 6.303612 7.204150 1.392432 0.000000 5.911571 8.890557 1.433797 2.312725 5.369430 4.131376 3.469542 4.651959 4.659106 5.696957 5.133347 5.858564 4.405133 6.905451 6.440052 7.203265 6.633644 6.380232 0.000000 3.827465 7.849493 2.398372 2.693050 4.003623 1.090126 2.145762 3.452973 2.156821 4.083721 4.510745 3.402670 2.676341 5.431773 5.762016 6.123269 4.541760 4.735791 3.771071 0.000000 2.821950 6.536883 3.688727 3.301418 4.509419 1.090188 2.139800 2.700929 2.141385 2.947654 3.816245 2.699945 3.359517 4.141500 4.804520 4.912927 4.059053 4.758549 5.100773 1.767006 0.000000 4.887059 4.871666 3.974256 2.882299 4.894926 3.715920 2.673348 2.141848 3.629364 3.375293 1.083094 3.597440 4.320353 3.871398 2.143953 3.375052 4.265358 4.845153 4.717795 4.574569 4.206263 0.000000 4.522724 5.778306 5.042017 4.454067 3.877426 2.755508 3.325937 3.181180 2.156514 3.685817 3.385854 1.084922 3.382208 4.290022 4.027535 4.416117 2.156298 3.385860 6.379138 3.749639 2.535618 3.591037 0.000000 6.091047 9.062937 2.727733 3.542511 2.065096 2.741224 3.481294 4.778593 2.152985 5.850180 5.261118 3.379128 1.085508 7.075902 6.588005 7.368042 3.806908 3.260828 3.716653 2.464565 3.681223 4.807252 4.290572 0.000000 2.833862 2.864915 6.777947 5.532863 8.425809 5.319699 4.690087 3.419702 6.161345 2.154064 3.869923 5.924042 7.489791 1.081668 3.410195 2.158066 7.088168 8.233005 7.750297 6.103730 4.730917 4.953001 5.037149 7.935538 0.000000 5.623394 2.873244 6.317640 5.056943 6.952300 5.634411 4.647365 3.416474 5.607123 3.861616 2.153739 5.089420 6.519957 3.408509 1.082245 2.154224 5.624103 6.534226 7.013782 6.620246 5.733468 2.477669 4.628943 7.153681 4.303579 0.000000 7.013451 7.271719 6.449668 6.121687 3.371672 4.697963 5.285827 5.283326 3.397661 6.030138 4.983690 2.160965 3.804777 6.463924 5.482370 6.191588 1.083783 2.152656 7.620879 5.506832 4.791903 4.728900 2.503883 4.889601 7.258292 5.637572 0.000000 8.397669 9.294976 6.300003 6.454252 2.066398 5.340690 6.002941 6.507472 3.826045 7.553713 6.250678 3.385803 3.260857 8.267666 7.076296 8.028700 2.156693 1.085935 7.223312 5.792639 5.830976 5.638674 4.296597 4.125434 9.167040 7.179598 2.488960 0.000000 6.454021 8.746477 2.088330 2.585625 5.373747 4.621038 3.790570 4.776498 4.911643 5.950938 4.954058 5.964005 4.597959 7.038696 6.204605 7.125461 6.594479 6.296636 1.093772 4.467370 5.625391 4.362960 6.512428 4.051508 7.958982 6.626148 7.524900 7.053323 0.000000 6.654386 9.896069 2.018154 3.225675 5.369495 4.590547 4.241168 5.549793 4.999443 6.583490 6.073437 6.285896 4.486656 7.845249 7.414859 8.186263 6.962252 6.524333 1.090666 4.029645 5.582261 5.611548 6.920673 3.606548 8.673095 7.982638 7.998009 7.308044 1.788128 0.000000 5.735288 8.892325 2.089675 2.600100 6.366782 4.600806 3.780181 4.818832 5.387218 5.676979 5.406326 6.566846 5.318782 6.852353 6.625298 7.246617 7.465743 7.334512 1.093883 4.216529 5.443582 5.152635 6.954848 4.649411 7.609854 7.255631 8.427923 8.218845 1.792997 1.788479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117846 0.1932676 0.1608436 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= 1.25D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 8.49D-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 -1646.06410034747 -1646.06410035 1 1.640791194291e+03 -7.051565399741e+03 2.176715354108e+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 4.8442 255.94 0.0803 0.000 73 78 0.15000 74 77 -0.12937 74 78 0.19619 74 79 -0.17770 76 77 0.52234 76 78 -0.28126 -1645.88607878 2 Singlet-A 4.8624 254.98 0.0579 0.000 72 77 0.19570 73 77 -0.15194 73 78 -0.10568 74 79 0.14141 75 77 0.24418 76 77 0.36424 76 78 0.36226 76 79 0.20376 3 Singlet-A 4.8951 253.28 0.0240 0.000 72 77 0.14361 73 77 -0.19023 73 78 0.18457 73 79 -0.18919 74 78 0.40394 74 79 -0.13736 76 77 -0.17816 76 79 0.35917 4 Singlet-A 5.0742 244.34 0.1351 0.000 71 77 0.11304 72 77 -0.10225 75 77 0.56796 75 78 0.13977 76 77 -0.17813 76 79 -0.22651 5 Singlet-A 5.1091 242.67 0.0837 0.000 73 78 0.16381 74 78 0.15981 74 80 -0.10868 75 77 -0.22648 76 78 0.44505 76 79 -0.33671 6 Singlet-A 5.1628 240.15 0.0093 0.000 73 77 0.22862 73 80 0.21930 74 77 0.29670 74 79 -0.20456 74 80 0.38219 76 78 0.10439 76 80 -0.22914 7 Singlet-A 5.2619 235.63 0.0397 0.000 71 80 -0.10414 72 79 0.10019 73 77 0.12398 74 77 -0.26875 74 78 -0.11339 75 78 0.44568 75 79 -0.15323 76 79 0.20094 76 80 -0.24972 8 Singlet-A 5.3187 233.11 0.0135 0.000 72 78 -0.15982 73 77 -0.20969 73 78 -0.16001 74 77 0.31585 75 78 0.33073 75 79 -0.19187 75 80 -0.10814 76 78 -0.20690 76 79 -0.13619 76 80 0.18111 9 Singlet-A 5.3938 229.86 0.0340 0.000 72 77 0.38177 72 79 -0.11757 73 78 -0.12384 73 79 -0.19351 74 77 -0.15810 74 78 0.16201 74 79 0.17675 75 78 -0.15555 75 79 -0.15819 76 79 -0.27213 76 80 -0.23095 10 Singlet-A 5.4758 226.42 0.0507 0.000 72 77 0.25066 73 77 0.41939 73 79 -0.10703 75 78 0.15279 75 79 0.18090 76 80 0.39090 PT25933S Mon Nov 22 22:10:14 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Electronic spectrum pyrifenox_E CONF41 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0641003 RMSD=7.420e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5451812411 -2.2839066107 -2.1189654519 0 -4.5258771042 -1.5771337164 1.4786399032 0 3.3743830624 -0.5953026204 0.1696248192 0 2.0932901793 -1.0129049708 0.5389788823 0 2.6208460592 3.7585693264 -0.041789346 0 1.4044804756 0.4226985329 -1.3717893243 0 1.1773411194 -0.531954009 -0.2148182148 0 -0.2177217992 -0.8465179903 0.1984043859 0 1.3872880395 1.8511762856 -0.8636737217 0 -1.1019138663 -1.5780825394 -0.6025018131 0 -0.700494665 -0.3568999885 1.4177187464 0 0.1888845376 2.5453757612 -0.683529358 0 2.5724983828 2.5104570649 -0.5232273695 0 -2.4193078125 -1.8137661973 -0.2248515073 0 -2.0125707146 -0.5741254873 1.8239532332 0 -2.8570854081 -1.2971001429 0.9896914938 0 0.2238039529 3.8425856307 -0.1815313432 0 1.4595847978 4.4055873756 0.1262715736 0 4.3456081826 -1.2132771796 1.0243778604 0 2.3567324034 0.1974762071 -1.8522742755 0 0.6106934645 0.2904316065 -2.1072600927 0 -0.032220125 0.2158989734 2.0489106607 0 -0.756220398 2.0762920464 -0.9361030734 0 3.5239918234 2.0029217424 -0.6473048214 0 -3.080000801 -2.3921064474 -0.8565254607 0 -2.3694581254 -0.1831375093 2.76788917 0 -0.6871287982 4.4108024095 -0.0334863606 0 1.5216947444 5.4159566187 0.5194013555 0 4.1768763122 -0.932388221 2.0679137567 0 5.310354038 -0.8310358042 0.6886542297 0 4.3192034277 -2.3017797048 0.9192849523 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=n-Octanol) 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/octanol/CONF41/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_E CONF41 octanol 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 1588.0290099548 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 -0.0331293740 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.411860 0.000000 4.842728 8.067938 0.000000 3.954952 6.709299 1.397145 0.000000 7.130912 9.047490 4.423654 4.835553 0.000000 3.418357 6.877021 2.700518 2.487258 3.791633 0.000000 3.108408 6.040439 2.231323 1.280034 4.530147 1.517081 0.000000 2.746547 4.553351 3.600994 2.341891 5.414978 2.589973 1.488591 0.000000 4.733826 7.225321 3.316853 3.266318 2.415638 1.516254 2.478790 3.313853 0.000000 1.762896 4.006829 4.647501 3.439729 6.530941 3.298021 2.537654 1.399440 4.245486 0.000000 4.030585 4.015748 4.268396 3.001293 5.486215 3.580510 2.494411 1.399830 3.799893 2.394518 0.000000 5.091296 6.625635 4.554024 4.216948 2.792509 2.541089 3.265991 3.528184 1.396616 4.321531 3.691808 0.000000 5.937359 8.432248 3.281586 3.711065 1.338620 2.538318 3.361227 4.424405 1.398313 5.497613 4.764608 2.389253 0.000000 2.705744 2.719469 5.933559 4.646327 7.515822 4.575871 3.818249 2.441658 5.322600 1.390573 2.788335 5.100507 6.611056 0.000000 4.541276 2.727998 5.635293 4.324555 6.612246 4.783583 3.786014 2.436820 4.966333 2.779372 1.390596 4.567840 6.003896 2.428939 0.000000 3.997804 1.761350 6.324257 4.978968 7.525389 5.166744 4.279356 2.792024 5.600117 2.386348 2.391248 5.180948 6.801970 1.390578 1.389924 0.000000 6.471391 7.395201 5.453835 5.252609 2.402581 3.808719 4.477381 4.725144 2.405145 5.596283 4.587767 1.391393 2.721707 6.243575 5.341412 6.105736 0.000000 7.335496 8.570158 5.355113 5.471012 1.339927 4.255658 4.957350 5.513907 2.740481 6.549557 5.386563 2.393918 2.291712 7.338219 6.303612 7.204150 1.392432 0.000000 5.911571 8.890557 1.433797 2.312725 5.369430 4.131376 3.469542 4.651959 4.659106 5.696957 5.133347 5.858564 4.405133 6.905451 6.440052 7.203265 6.633644 6.380232 0.000000 3.827465 7.849493 2.398372 2.693050 4.003623 1.090126 2.145762 3.452973 2.156821 4.083721 4.510745 3.402670 2.676341 5.431773 5.762016 6.123269 4.541760 4.735791 3.771071 0.000000 2.821950 6.536883 3.688727 3.301418 4.509419 1.090188 2.139800 2.700929 2.141385 2.947654 3.816245 2.699945 3.359517 4.141500 4.804520 4.912927 4.059053 4.758549 5.100773 1.767006 0.000000 4.887059 4.871666 3.974256 2.882299 4.894926 3.715920 2.673348 2.141848 3.629364 3.375293 1.083094 3.597440 4.320353 3.871398 2.143953 3.375052 4.265358 4.845153 4.717795 4.574569 4.206263 0.000000 4.522724 5.778306 5.042017 4.454067 3.877426 2.755508 3.325937 3.181180 2.156514 3.685817 3.385854 1.084922 3.382208 4.290022 4.027535 4.416117 2.156298 3.385860 6.379138 3.749639 2.535618 3.591037 0.000000 6.091047 9.062937 2.727733 3.542511 2.065096 2.741224 3.481294 4.778593 2.152985 5.850180 5.261118 3.379128 1.085508 7.075902 6.588005 7.368042 3.806908 3.260828 3.716653 2.464565 3.681223 4.807252 4.290572 0.000000 2.833862 2.864915 6.777947 5.532863 8.425809 5.319699 4.690087 3.419702 6.161345 2.154064 3.869923 5.924042 7.489791 1.081668 3.410195 2.158066 7.088168 8.233005 7.750297 6.103730 4.730917 4.953001 5.037149 7.935538 0.000000 5.623394 2.873244 6.317640 5.056943 6.952300 5.634411 4.647365 3.416474 5.607123 3.861616 2.153739 5.089420 6.519957 3.408509 1.082245 2.154224 5.624103 6.534226 7.013782 6.620246 5.733468 2.477669 4.628943 7.153681 4.303579 0.000000 7.013451 7.271719 6.449668 6.121687 3.371672 4.697963 5.285827 5.283326 3.397661 6.030138 4.983690 2.160965 3.804777 6.463924 5.482370 6.191588 1.083783 2.152656 7.620879 5.506832 4.791903 4.728900 2.503883 4.889601 7.258292 5.637572 0.000000 8.397669 9.294976 6.300003 6.454252 2.066398 5.340690 6.002941 6.507472 3.826045 7.553713 6.250678 3.385803 3.260857 8.267666 7.076296 8.028700 2.156693 1.085935 7.223312 5.792639 5.830976 5.638674 4.296597 4.125434 9.167040 7.179598 2.488960 0.000000 6.454021 8.746477 2.088330 2.585625 5.373747 4.621038 3.790570 4.776498 4.911643 5.950938 4.954058 5.964005 4.597959 7.038696 6.204605 7.125461 6.594479 6.296636 1.093772 4.467370 5.625391 4.362960 6.512428 4.051508 7.958982 6.626148 7.524900 7.053323 0.000000 6.654386 9.896069 2.018154 3.225675 5.369495 4.590547 4.241168 5.549793 4.999443 6.583490 6.073437 6.285896 4.486656 7.845249 7.414859 8.186263 6.962252 6.524333 1.090666 4.029645 5.582261 5.611548 6.920673 3.606548 8.673095 7.982638 7.998009 7.308044 1.788128 0.000000 5.735288 8.892325 2.089675 2.600100 6.366782 4.600806 3.780181 4.818832 5.387218 5.676979 5.406326 6.566846 5.318782 6.852353 6.625298 7.246617 7.465743 7.334512 1.093883 4.216529 5.443582 5.152635 6.954848 4.649411 7.609854 7.255631 8.427923 8.218845 1.792997 1.788479 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4117846 0.1932676 0.1608436 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= 6.95D-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 -1646.06760370467 -1646.12376194996 -0.056158245287 -1646.12371382140 0.000048128559 -1646.12411150263 -0.000397681231 -1646.12414760267 -0.000036100040 -1646.12415067837 -0.000003075704 -1646.12415096825 -0.000000289881 -1646.12415099127 -0.000000023013 -1646.12415099716 -0.000000005889 -1646.12415099755 -0.000000000390 -1646.12415099753 0.000000000018 -1646.12415099761 -0.000000000079 -1646.12415100 12 1.640520528237e+03 -7.051672463262e+03 2.177033033032e+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. PT23898.200S Mon Nov 22 22:26:55 2021 GINC-BELVIS10 PAULAPLA 22-Nov-2021 0 Single Point pyrifenox_E CONF41 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.124151 RMSD=5.894e-09 Dipole=-0.5746896,0.025484,0.0167576 Quadrupole=-0.3074811,-3.8028588,4.1103398,-12.0060202,1.7815116,1.4636531 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5451812411 -2.2839066107 -2.1189654519 0 -4.5258771042 -1.5771337164 1.4786399032 0 3.3743830624 -0.5953026204 0.1696248192 0 2.0932901793 -1.0129049708 0.5389788823 0 2.6208460592 3.7585693264 -0.041789346 0 1.4044804756 0.4226985329 -1.3717893243 0 1.1773411194 -0.531954009 -0.2148182148 0 -0.2177217992 -0.8465179903 0.1984043859 0 1.3872880395 1.8511762856 -0.8636737217 0 -1.1019138663 -1.5780825394 -0.6025018131 0 -0.700494665 -0.3568999885 1.4177187464 0 0.1888845376 2.5453757612 -0.683529358 0 2.5724983828 2.5104570649 -0.5232273695 0 -2.4193078125 -1.8137661973 -0.2248515073 0 -2.0125707146 -0.5741254873 1.8239532332 0 -2.8570854081 -1.2971001429 0.9896914938 0 0.2238039529 3.8425856307 -0.1815313432 0 1.4595847978 4.4055873756 0.1262715736 0 4.3456081826 -1.2132771796 1.0243778604 0 2.3567324034 0.1974762071 -1.8522742755 0 0.6106934645 0.2904316065 -2.1072600927 0 -0.032220125 0.2158989734 2.0489106607 0 -0.756220398 2.0762920464 -0.9361030734 0 3.5239918234 2.0029217424 -0.6473048214 0 -3.080000801 -2.3921064474 -0.8565254607 0 -2.3694581254 -0.1831375093 2.76788917 0 -0.6871287982 4.4108024095 -0.0334863606 0 1.5216947444 5.4159566187 0.5194013555 0 4.1768763122 -0.932388221 2.0679137567 0 5.310354038 -0.8310358042 0.6886542297 0 4.3192034277 -2.3017797048 0.9192849523