Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization pyrifenox_Z CONF16 gas EM64L-G16RevC.01 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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-2894688/Gau-18990.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894688/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF16/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_Z CONF16 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 1.727 1.7248 1.3579 1.4092 1.268 1.3245 1.3234 1.5021 1.5049 1.091 1.0931 1.4823 1.3887 1.39 1.3897 1.3904 1.3852 1.3837 1.0818 1.3838 1.084 1.0863 1.3845 1.0806 1.3856 1.0806 1.3883 1.0816 1.0845 1.0929 1.0927 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 109.838 113.1388 117.8072 110.4819 108.7448 109.4674 110.602 110.0607 107.4178 117.7807 124.6046 117.5585 121.2372 120.6969 118.0342 121.0128 121.7093 117.2341 119.4255 118.7815 121.7927 121.4008 119.1383 119.4595 119.2205 119.9999 120.7792 124.1423 116.141 119.7165 118.6438 120.5451 120.811 119.047 120.5428 120.41 119.1628 119.756 121.081 118.3863 121.2154 120.3983 123.2082 116.3808 120.411 111.9455 111.8996 106.0705 108.8148 109.03 108.9847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 177.4709 60.4283 -62.0321 179.2381 178.4083 1.2083 0.0282 179.8716 -0.0747 179.9198 -110.0612 67.3394 11.5005 -171.0989 128.5799 -54.0196 75.3275 -102.1982 -45.1294 137.3449 -163.6657 18.8085 -98.3585 83.7293 84.4358 -93.4765 1.9705 -177.8278 179.9367 0.1384 177.7291 -1.8357 -0.2486 -179.8134 -178.067 1.6883 -0.4343 179.321 177.8428 -1.9953 0.2277 -179.6104 -179.8095 0.3038 -0.0099 -179.8966 0.2275 -179.6409 179.7909 -0.0775 0.397 -179.5895 -179.3562 0.6573 179.8383 -0.0145 -0.2753 179.8719 -179.9442 -0.0922 -0.0756 179.7764 -0.14 179.8656 179.8466 -0.1477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1619.0949735032 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= 1.20D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.12D-07 NBFU= 504 Berny optimization. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00259 0.00596 0.01568 0.01588 0.01601 0.01856 0.01885 0.02194 0.02237 0.02260 0.02266 0.02275 0.02276 0.02286 0.02289 0.02291 0.02294 0.02302 0.02372 0.02417 0.02448 0.02597 0.04560 0.05281 0.06582 0.09667 0.10262 0.10794 0.13035 0.14220 0.15977 0.15995 0.15999 0.16000 0.16011 0.16018 0.16043 0.16073 0.16559 0.19913 0.21344 0.22030 0.22440 0.23311 0.23423 0.24095 0.24462 0.24784 0.24926 0.24992 0.25014 0.25352 0.26744 0.28368 0.29862 0.32459 0.32702 0.32930 0.34454 0.34495 0.34517 0.34697 0.34880 0.35090 0.35301 0.35520 0.35575 0.35787 0.35830 0.35933 0.36231 0.40854 0.43349 0.43509 0.44262 0.45981 0.47553 0.47685 0.47990 0.48140 0.48738 0.51293 0.52737 0.59743 0.60313 0.85185 -3.94608572e-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 3.32414 3.31722 2.63705 2.69805 2.41418 2.52445 2.52416 2.86006 2.86222 2.06314 2.06661 2.81671 2.63753 2.64240 2.63797 2.64152 2.63044 2.62507 2.04635 2.62773 2.05095 2.05501 2.62604 2.04276 2.63007 2.04431 2.63620 2.04803 2.05272 2.06756 2.06704 2.06003 1.90914 1.96688 2.04917 1.93433 1.89131 1.90045 1.93414 1.91827 1.88420 2.04661 2.17351 2.06116 2.13292 2.09189 2.05758 2.11655 2.11739 2.04826 2.09473 2.06086 2.12754 2.12092 2.07304 2.08921 2.07989 2.09384 2.10945 2.16847 2.02551 2.08920 2.06743 2.10480 2.11095 2.07436 2.11015 2.09867 2.07717 2.08750 2.11852 2.06899 2.11454 2.09966 2.15158 2.02853 2.10307 1.93611 1.93542 1.83786 1.91506 1.91964 1.91857 3.08793 1.05744 -1.07522 3.13352 3.11373 0.03994 0.00033 3.13851 0.00061 -3.14151 -1.95471 1.12358 0.17109 -3.03380 2.21640 -0.98849 1.36744 -1.72534 -0.73306 2.45735 -2.81423 0.37617 -1.85606 1.32913 1.35384 -1.74415 0.05431 -3.09821 -3.13006 0.00061 3.09524 -0.03891 -0.00461 -3.13877 -3.10017 0.03592 -0.00553 3.13056 3.09679 -0.04128 0.00217 -3.13590 3.13473 -0.00567 0.00385 -3.13654 0.00401 -3.13382 3.13810 0.00027 0.00645 -3.13535 -3.12960 0.01180 3.13708 -0.00451 -0.00572 3.13588 -3.14091 0.00067 -0.00306 3.13853 -0.00405 3.13809 3.13774 -0.00330 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00005 -0.00009 -0.00005 -0.00010 -0.00006 0.00017 0.00017 0.00016 0.00017 0.00017 0.00018 0.00005 0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -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 -0.00001 -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 -0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00000 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00012 -0.00017 -0.00010 -0.00015 -0.00012 -0.00016 -0.00004 -0.00005 -0.00006 -0.00006 -0.00007 -0.00007 -0.00005 -0.00001 -0.00000 0.00004 0.00004 0.00004 -0.00000 0.00000 -0.00003 -0.00004 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00004 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00022 -0.00022 -0.00019 -0.00019 -0.00022 -0.00023 0.00012 0.00012 0.00011 0.00011 0.00010 0.00010 0.00000 0.00005 0.00001 0.00005 0.00004 0.00005 -0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 3.32412 3.31720 2.63709 2.69799 2.41419 2.52445 2.52417 2.86008 2.86221 2.06315 2.06662 2.81672 2.63755 2.64240 2.63798 2.64154 2.63045 2.62507 2.04635 2.62773 2.05095 2.05501 2.62605 2.04277 2.63009 2.04432 2.63621 2.04803 2.05272 2.06758 2.06706 2.06004 1.90914 1.96685 2.04917 1.93436 1.89130 1.90041 1.93415 1.91828 1.88420 2.04660 2.17353 2.06114 2.13292 2.09188 2.05759 2.11656 2.11739 2.04826 2.09475 2.06087 2.12751 2.12092 2.07303 2.08920 2.07989 2.09384 2.10944 2.16847 2.02552 2.08919 2.06747 2.10477 2.11094 2.07437 2.11014 2.09867 2.07718 2.08752 2.11849 2.06899 2.11453 2.09966 2.15158 2.02854 2.10307 1.93613 1.93544 1.83786 1.91504 1.91962 1.91855 3.08798 1.05743 -1.07524 3.13351 3.11372 0.03993 0.00032 3.13852 0.00062 -3.14150 -1.95493 1.12336 0.17090 -3.03399 2.21618 -0.98872 1.36757 -1.72522 -0.73295 2.45745 -2.81412 0.37628 -1.85606 1.32917 1.35385 -1.74410 0.05435 -3.09816 -3.13007 0.00061 3.09521 -0.03895 -0.00461 -3.13877 -3.10017 0.03593 -0.00553 3.13057 3.09679 -0.04128 0.00217 -3.13590 3.13473 -0.00567 0.00385 -3.13655 0.00400 -3.13382 3.13809 0.00027 0.00645 -3.13535 -3.12961 0.01179 3.13706 -0.00451 -0.00573 3.13588 -3.14089 0.00068 -0.00304 3.13853 -0.00405 3.13810 3.13774 -0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000759 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.079389e-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 1.7591 1.7554 1.3955 1.4277 1.2775 1.3359 1.3357 1.5135 1.5146 1.0918 1.0936 1.4905 1.3957 1.3983 1.396 1.3978 1.392 1.3891 1.0829 1.3905 1.0853 1.0875 1.3896 1.081 1.3918 1.0818 1.395 1.0838 1.0863 1.0941 1.0938 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.3855 112.6941 117.4087 110.8287 108.3638 108.8879 110.8183 109.9089 107.9567 117.2619 124.5332 118.0956 122.2074 119.8566 117.8908 121.2696 121.3176 117.3568 120.0193 118.0786 121.8992 121.5197 118.7762 119.7027 119.1688 119.9681 120.8624 124.2439 116.0532 119.7026 118.4553 120.596 120.9487 118.852 120.9026 120.245 119.013 119.6049 121.3821 118.5444 121.1542 120.3014 123.2765 116.2263 120.4972 110.9306 110.8914 105.3019 109.7248 109.9873 109.9259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 176.9256 60.5868 -61.6055 179.5375 178.4038 2.2881 0.0189 179.8236 0.0352 -179.995 -111.9965 64.3766 9.803 -173.824 126.9904 -56.6365 78.3488 -98.8546 -42.001 140.7956 -161.2434 21.5532 -106.3446 76.1533 77.5695 -99.9326 3.1116 -177.5142 -179.3395 0.0347 177.3444 -2.2293 -0.2644 -179.8381 -177.6269 2.058 -0.3168 179.3681 177.433 -2.365 0.1243 -179.6737 179.6067 -0.3246 0.2209 -179.7105 0.2298 -179.5544 179.7996 0.0155 0.3693 -179.6421 -179.3127 0.6759 179.7412 -0.2584 -0.3277 179.6727 -179.961 0.0386 -0.1753 179.8242 -0.2319 179.7995 179.7794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330544912 0 0 0 0 0 0 0 0 0 0 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7.664891 4.671048 3.648991 2.773208 2.520120 3.176961 3.950941 1.389708 5.169123 3.950182 0.000000 5.079003 6.403225 5.458373 4.502603 1.324464 2.529293 3.421603 3.538774 1.390371 4.304616 3.603918 2.373369 0.000000 2.684272 2.686835 4.470097 4.641335 5.885609 4.596192 3.783038 2.423753 5.112097 1.385246 2.772309 6.145293 5.003398 0.000000 4.491051 2.695706 4.325782 4.563847 4.879285 4.642019 3.775147 2.418910 4.536063 2.764045 1.383734 5.144628 4.402180 2.411970 0.000000 3.967791 1.724759 4.829592 5.108783 5.649247 5.110092 4.262635 2.780820 5.269134 2.382151 2.386711 6.118286 5.031135 1.384546 1.385594 0.000000 7.028643 8.032507 5.817514 4.929077 2.385685 3.782147 4.406788 4.910823 2.392446 6.121684 4.581160 1.383806 2.701680 6.907647 5.565663 6.651843 0.000000 7.161500 7.609380 6.577738 5.722029 1.323448 4.226074 4.937735 5.126876 2.722269 6.165352 4.691207 2.380967 2.267406 6.749081 5.412879 6.402992 1.388308 0.000000 4.988950 7.667684 1.409230 2.264686 7.611593 4.637920 3.413920 4.050373 5.505188 4.759680 4.582453 5.518303 6.657079 5.778710 5.630086 6.144194 6.665538 7.599418 0.000000 4.126477 7.816569 3.804447 2.454866 4.476691 1.091030 2.121346 3.452735 2.147205 4.227977 4.359936 2.744134 3.328819 5.540317 5.639205 6.122567 4.082433 4.749266 4.568871 0.000000 3.039298 6.615191 4.238490 3.130774 3.959858 1.093085 2.132069 2.776986 2.141962 3.135158 3.805467 3.399767 2.639962 4.311776 4.822964 5.018198 4.526337 4.700060 5.342982 1.760441 0.000000 4.832330 4.830323 3.317755 3.269772 4.005485 3.497157 2.693970 2.137010 3.161252 3.363646 1.081804 3.334143 3.526271 3.854106 2.134812 3.367028 3.835153 4.118411 4.513116 4.315134 4.128075 0.000000 6.069029 8.220295 4.270201 3.246863 3.857224 2.729935 3.168945 4.206744 2.147777 5.473856 4.320381 1.084047 3.365312 6.563374 5.621222 6.608560 2.150670 3.374416 4.880568 2.612000 3.757463 3.648039 0.000000 4.547152 5.969367 5.708695 4.801766 2.049849 2.740865 3.596411 3.483104 2.147186 3.898232 3.737838 3.365474 1.086253 4.488094 4.342712 4.675200 3.787514 3.234623 6.984192 3.631057 2.412397 3.963322 4.275919 0.000000 2.826727 2.837987 5.273003 5.467151 6.722707 5.378850 4.647846 3.400620 5.998420 2.146622 3.852869 7.110379 5.822247 1.080569 3.392974 2.148772 7.893038 7.674966 6.507139 6.275797 4.933582 4.934669 7.532498 5.169094 0.000000 5.571616 2.845325 5.061120 5.355768 5.092446 5.451371 4.640708 3.397374 5.111566 3.844621 2.145247 5.524504 4.883466 3.390137 1.080582 2.145529 5.708157 5.480009 6.278605 6.434236 5.714698 2.464933 6.032967 4.942051 4.284892 0.000000 7.956402 8.834857 6.326094 5.514648 3.352644 4.669457 5.187160 5.752379 3.383661 7.029091 5.332677 2.153145 3.782450 7.815317 6.308807 7.485132 1.081568 2.148670 7.010666 4.827361 5.496627 4.455647 2.499107 4.867819 8.829932 6.340022 0.000000 8.167677 8.137224 7.543098 6.748791 2.050131 5.309637 5.983866 6.081750 3.806334 7.098591 5.501946 3.371767 3.234878 7.564502 6.066563 7.086769 2.151211 1.084467 8.544294 5.820023 5.754368 4.887593 4.284887 4.095258 8.480204 5.968652 2.484549 0.000000 5.818081 8.318231 2.081228 2.563742 7.552383 4.805419 3.761560 4.567930 5.472565 5.488557 4.932258 5.214999 6.708682 6.535759 6.068383 6.772837 6.283921 7.354960 1.092891 4.617108 5.663093 4.621376 4.433165 7.191975 7.348556 6.605645 6.476223 8.251997 0.000000 4.904770 8.275652 2.080499 2.575328 8.131353 4.811316 3.745315 4.536423 5.886819 5.056512 5.309751 6.005649 7.075541 6.162467 6.372850 6.733303 7.251592 8.191787 1.092661 4.573075 5.400931 5.346573 5.332967 7.322414 6.774839 7.119227 7.638355 9.184264 1.777237 0.000000 5.443170 7.569551 2.004855 3.179846 8.320927 5.535521 4.189809 4.517656 6.348094 5.101990 4.886306 6.366267 7.412078 5.922812 5.734549 6.193163 7.431251 8.314791 1.088307 5.576684 6.191383 4.869880 5.779162 7.703610 6.600359 6.305391 7.748920 9.217040 1.776081 1.775393 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3459515 0.2399436 0.1800576 0 0 0 0 0 0 0 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 5.412404 0.000000 4.143777 6.459041 0.000000 3.825981 6.865342 1.395466 0.000000 6.093206 6.709308 6.491842 5.604926 0.000000 3.528933 6.848912 3.636787 2.386216 3.791258 0.000000 3.082270 6.036760 2.225986 1.277529 4.574183 1.513480 0.000000 2.738414 4.547264 2.662015 2.452082 4.530721 2.576262 1.490537 0.000000 4.653686 6.844177 4.502353 3.384214 2.416623 1.514620 2.492971 3.115695 0.000000 1.759058 4.005782 3.545334 3.457653 5.201272 3.344314 2.527322 1.395721 4.047801 0.000000 4.024396 4.013026 3.147050 3.231173 4.373641 3.495486 2.500419 1.398296 3.487122 2.393568 0.000000 5.872602 7.668304 4.787905 3.731050 2.794326 2.537267 3.233685 3.987250 1.395955 5.143825 4.034773 0.000000 4.855405 6.345277 5.489266 4.518872 1.335879 2.539478 3.416407 3.503226 1.397831 4.134568 3.700294 2.386627 0.000000 2.708659 2.716388 4.564533 4.712438 5.682861 4.601650 3.811150 2.436977 5.045700 1.391966 2.785905 6.110640 4.834363 0.000000 4.536687 2.726228 4.256215 4.542935 4.918603 4.708236 3.787978 2.432253 4.595153 2.777866 1.389127 5.192235 4.456115 2.425373 0.000000 3.999998 1.755398 4.840911 5.133365 5.538006 5.144864 4.281521 2.791876 5.254691 2.389978 2.394278 6.110249 4.956604 1.389643 1.391771 0.000000 6.962719 7.982695 5.931458 5.011383 2.403128 3.803969 4.457956 4.931907 2.403001 6.058456 4.665712 1.390533 2.716169 6.822921 5.598713 6.603463 0.000000 7.007760 7.506852 6.658554 5.782807 1.335729 4.250660 4.969384 5.119253 2.737511 6.037382 4.782110 2.394471 2.282884 6.592586 5.442891 6.309830 1.395016 0.000000 5.276517 7.723586 1.427744 2.303997 7.691611 4.688735 3.457370 4.086306 5.588514 4.906793 4.499474 5.658212 6.712573 5.906780 5.567246 6.176483 6.812209 7.714160 0.000000 4.159962 7.883206 3.839089 2.451666 4.516709 1.091768 2.126908 3.473072 2.159036 4.247102 4.395970 2.749127 3.356901 5.570374 5.680933 6.157821 4.100366 4.781525 4.605608 0.000000 2.920979 6.718606 4.269415 3.128888 3.981651 1.093604 2.134993 2.811628 2.148984 3.108928 3.914992 3.409530 2.651429 4.324096 4.937354 5.087519 4.541662 4.721558 5.375451 1.767518 0.000000 4.879082 4.869150 3.136472 3.167951 4.262520 3.590349 2.684044 2.141422 3.338538 3.373729 1.082880 3.499902 3.753157 3.868776 2.143134 3.377841 4.036531 4.361508 4.328497 4.349872 4.262234 0.000000 6.132517 8.260761 4.426393 3.359565 3.879607 2.747514 3.249067 4.271294 2.154108 5.510191 4.393924 1.085314 3.379107 6.588970 5.669997 6.635503 2.158663 3.388975 5.059926 2.602936 3.765255 3.753841 0.000000 4.237379 5.912526 5.703983 4.790290 2.059912 2.746629 3.567011 3.424137 2.154742 3.676999 3.830903 3.379126 1.087464 4.279006 4.406418 4.594239 3.803260 3.251848 7.001886 3.661836 2.425901 4.173583 4.289820 0.000000 2.839003 2.862277 5.405464 5.560734 6.451353 5.368563 4.679471 3.414057 5.899673 2.153557 3.866874 7.049718 5.597197 1.080982 3.406588 2.155152 7.769828 7.461160 6.685778 6.303415 4.917225 4.949743 7.546129 4.891065 0.000000 5.618396 2.865621 4.951207 5.315515 5.220005 5.536342 4.654267 3.413920 5.211348 3.859641 2.154890 5.601150 5.010888 3.402282 1.081803 2.150368 5.785394 5.581651 6.160525 6.483703 5.856414 2.481318 6.089529 5.086668 4.296592 0.000000 7.927766 8.786214 6.463089 5.613743 3.371428 4.693481 5.250313 5.786224 3.395906 6.991002 5.410081 2.160422 3.799160 7.750810 6.335199 7.443512 1.083768 2.155516 7.186182 4.842804 5.512694 4.631784 2.507982 4.885818 8.731002 6.399794 0.000000 7.998732 8.000295 7.624080 6.811672 2.060707 5.335926 6.015573 6.069932 3.823375 6.958227 5.588088 3.386839 3.251998 7.385480 6.086585 6.972532 2.159648 1.086255 8.663191 5.855107 5.777868 5.130615 4.301169 4.114859 8.235360 6.066337 2.493101 0.000000 6.065790 8.345311 2.086051 2.581158 7.635555 4.838531 3.786964 4.584127 5.545737 5.602059 4.833284 5.347593 6.762594 6.630505 5.984615 6.778163 6.430881 7.472367 1.094107 4.631976 5.680193 4.419641 4.604516 7.210156 7.489084 6.466718 6.655734 8.376891 0.000000 5.188969 8.333796 2.085361 2.588555 8.186111 4.835023 3.762110 4.552191 5.943596 5.189789 5.222710 6.120250 7.104113 6.283675 6.310033 6.761958 7.374730 8.283069 1.093833 4.591646 5.400113 5.167890 5.487742 7.311865 6.952681 7.007194 7.792194 9.280874 1.789237 0.000000 5.742765 7.614400 2.012042 3.217594 8.389976 5.583833 4.229437 4.548151 6.426895 5.254304 4.783805 6.505694 7.457644 6.057048 5.648039 6.217267 7.577785 8.423736 1.090124 5.612049 6.222414 4.659745 5.960886 7.707853 6.794602 6.151256 7.929121 9.330090 1.789080 1.788183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338212 0.2389219 0.1823340 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1604.8517577335 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 -0.0326915493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1606.0025143445 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 -0.0327848712 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1606.8039301268 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 -0.0328384568 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1607.4079608106 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 -0.0328586234 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.0025522036 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 -0.0328877532 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.2088936361 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 -0.0329069304 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.1422340174 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 -0.0329164809 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.0910200798 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 -0.0329181253 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.0850669327 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 -0.0329211586 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.0905181135 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 -0.0329226248 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.1046392081 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 -0.0329242418 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.1302411272 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 -0.0329265543 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.1414089341 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 -0.0329275744 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= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.66D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.61117728140 -1645.77801605406 -0.166838772658 -1646.00450203752 -0.226485983457 -1646.02623534346 -0.021733305948 -1646.04135970429 -0.015124360824 -1646.04236785944 -0.001008155155 -1646.04247317434 -0.000105314901 -1646.04248667336 -0.000013499013 -1646.04248724896 -0.000000575609 -1646.04248735324 -0.000000104279 -1646.04248735781 -0.000000004570 -1646.04248735915 -0.000000001333 -1646.04248735922 -0.000000000070 -1646.04248735920 0.000000000016 -1646.04248735923 -0.000000000034 -1646.04248735914 0.000000000095 -1646.04248736 16 1.641370891251e+03 -7.114202309162e+03 2.207727011540e+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. 5.80456228e-01 7.75453568e-01 -6.98887216e-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 0.002222060 -0.006058645 -0.013493255 -0.013506173 0.005047479 0.002183989 -0.016071240 -0.006001167 0.007884692 0.017616858 0.002236208 -0.005969717 -0.005923822 0.010951478 -0.002419701 0.003195664 -0.000285845 -0.004664003 -0.001802329 0.007985934 -0.003582970 0.001092760 -0.001113531 0.001441631 0.001132800 -0.000869205 -0.001337834 -0.001572796 0.002854306 0.004364772 0.003113780 0.000813091 0.004530803 0.003089982 -0.004575893 0.001563927 -0.004200621 -0.003028172 -0.007375637 -0.003787264 -0.000530929 -0.003662755 0.000161324 0.001722272 0.005143503 0.005875685 -0.002123288 -0.001022720 0.003084951 -0.000978826 0.003817939 0.004065515 0.003891875 0.007651426 0.002886312 -0.012820791 0.004114718 0.000621583 -0.000827935 0.000201459 -0.001159847 0.000089427 -0.000386031 0.000937482 -0.000054007 0.000420915 0.000289053 -0.000973490 0.000005821 -0.000707249 -0.000127727 -0.001004867 -0.000324929 -0.000023387 -0.000430500 -0.000703599 0.000541362 0.000721514 0.000951685 -0.000092715 0.001238149 0.000263823 0.001249853 0.001025468 0.001042227 0.002164413 0.000779226 -0.000002689 0.000866352 -0.002341423 -0.001880986 0.000071505 0.000601458 0.017616858 0.004673904 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.04554917105 -1646.04555046245 -0.000001291400 -1646.04555045855 0.000000003904 -1646.04555048323 -0.000000024679 -1646.04555048460 -0.000000001374 -1646.04555048494 -0.000000000334 -1646.04555048498 -0.000000000039 -1646.04555048506 -0.000000000085 -1646.04555048498 0.000000000082 -1646.04555048493 0.000000000045 -1646.04555048 10 1.640832840151e+03 -7.091901389148e+03 2.196914517152e+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) PT70380.100S Wed Nov 24 11:59:02 2021 6.61198191e-01 7.75772812e-01 -7.41922141e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0455505 3.552E-9 5.725E-6 0.2107834,-4.4841602,4.2733768,-0.8549217,4.144949,-0.2421876 C01 [X(C14H12Cl2N2O1)] 0.7559823 -0.767254 0.6551847 -0.000000343 -0.000000089 0.000000273 0.000001647 -0.000000964 -0.000000925 -0.000002782 -0.000016084 0.000007334 0.000015882 -0.000010658 -0.000001557 -0.000007148 0.000011223 -0.000004255 0.000006061 0.000004828 0.000003842 -0.000006904 0.000005173 -0.000004801 -0.000005900 0.000002014 0.000010381 0.000001480 -0.000004438 -0.000003595 0.000000520 -0.000004536 -0.000018056 0.000002258 0.000001368 -0.000000319 0.000001453 -0.000001899 0.000002271 -0.000003714 -0.000000093 -0.000003503 0.000009102 -0.000000788 0.000010135 0.000009531 -0.000002819 0.000002703 -0.000019859 0.000005482 -0.000002290 0.000003779 -0.000002451 0.000002894 0.000001037 0.000002923 0.000004249 -0.000008807 0.000020799 -0.000004764 0.000000772 -0.000001082 0.000001166 -0.000003362 -0.000001179 -0.000000710 0.000000380 -0.000000623 0.000000066 0.000000396 -0.000000463 -0.000000062 0.000000028 -0.000000518 -0.000000141 -0.000001846 -0.000000677 -0.000003075 -0.000001032 0.000000072 0.000001884 0.000000511 -0.000000364 0.000000609 -0.000000557 0.000000248 -0.000000208 0.000005025 -0.000001486 0.000002818 0.000003197 -0.000003574 -0.000002826 -0.000000805 0.000000655 0.000000463 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization pyrifenox_Z CONF16 gas EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_Z CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF16/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 1.7591 1.7554 1.3955 1.4277 1.2775 1.3359 1.3357 1.5135 1.5146 1.0918 1.0936 1.4905 1.3957 1.3983 1.396 1.3978 1.392 1.3891 1.0829 1.3905 1.0853 1.0875 1.3896 1.081 1.3918 1.0818 1.395 1.0838 1.0863 1.0941 1.0938 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.3855 112.6941 117.4087 110.8287 108.3638 108.8879 110.8183 109.9089 107.9567 117.2619 124.5332 118.0956 122.2074 119.8566 117.8908 121.2696 121.3176 117.3568 120.0193 118.0786 121.8992 121.5197 118.7762 119.7027 119.1688 119.9681 120.8624 124.2439 116.0532 119.7026 118.4553 120.596 120.9487 118.852 120.9026 120.245 119.013 119.6049 121.3821 118.5444 121.1542 120.3014 123.2765 116.2263 120.4972 110.9306 110.8914 105.3019 109.7248 109.9873 109.9259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 176.9256 60.5868 -61.6055 179.5375 178.4038 2.2881 0.0189 179.8236 0.0352 -179.995 -111.9965 64.3766 9.803 -173.824 126.9904 -56.6365 78.3488 -98.8546 -42.001 140.7956 -161.2434 21.5532 -106.3446 76.1533 77.5695 -99.9326 3.1116 -177.5142 -179.3395 0.0347 177.3444 -2.2293 -0.2644 -179.8381 -177.6269 2.058 -0.3168 179.3681 177.433 -2.365 0.1243 -179.6737 179.6067 -0.3246 0.2209 -179.7105 0.2298 -179.5544 179.7996 0.0155 0.3693 -179.6421 -179.3127 0.6759 179.7412 -0.2584 -0.3277 179.6727 -179.961 0.0386 -0.1753 179.8242 -0.2319 179.7995 179.7794 -0.1892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00268 0.00293 0.00364 0.01441 0.01453 0.01593 0.01667 0.01684 0.01742 0.01882 0.01973 0.02177 0.02418 0.02427 0.02447 0.02701 0.02762 0.02978 0.03011 0.03209 0.03437 0.03825 0.04672 0.05173 0.05869 0.08139 0.08464 0.08487 0.10943 0.11272 0.11637 0.11829 0.11948 0.12272 0.12960 0.12977 0.13241 0.15647 0.16025 0.16943 0.17369 0.17603 0.18017 0.18398 0.18478 0.18555 0.19078 0.19520 0.19692 0.20903 0.22052 0.22367 0.22786 0.25170 0.25750 0.27435 0.28293 0.29494 0.30965 0.31887 0.32157 0.32849 0.33552 0.33738 0.34146 0.34186 0.34614 0.34893 0.35410 0.35736 0.35936 0.36241 0.36493 0.36966 0.41569 0.41698 0.43177 0.43253 0.46277 0.46389 0.46826 0.47185 0.49721 0.50702 0.54511 0.71971 Angle between quadratic step and forces= 76.45 degrees. 1 2 0.00038908 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32414 3.31722 2.63705 2.69805 2.41418 2.52445 2.52416 2.86006 2.86222 2.06314 2.06661 2.81671 2.63753 2.64240 2.63797 2.64152 2.63044 2.62507 2.04635 2.62773 2.05095 2.05501 2.62604 2.04276 2.63007 2.04431 2.63620 2.04803 2.05272 2.06756 2.06704 2.06003 1.90914 1.96688 2.04917 1.93433 1.89131 1.90045 1.93414 1.91827 1.88420 2.04661 2.17351 2.06116 2.13292 2.09189 2.05758 2.11655 2.11739 2.04826 2.09473 2.06086 2.12754 2.12092 2.07304 2.08921 2.07989 2.09384 2.10945 2.16847 2.02551 2.08920 2.06743 2.10480 2.11095 2.07436 2.11015 2.09867 2.07717 2.08750 2.11852 2.06899 2.11454 2.09966 2.15158 2.02853 2.10307 1.93611 1.93542 1.83786 1.91506 1.91964 1.91857 3.08793 1.05744 -1.07522 3.13352 3.11373 0.03994 0.00033 3.13851 0.00061 -3.14151 -1.95471 1.12358 0.17109 -3.03380 2.21640 -0.98849 1.36744 -1.72534 -0.73306 2.45735 -2.81423 0.37617 -1.85606 1.32913 1.35384 -1.74415 0.05431 -3.09821 -3.13006 0.00061 3.09524 -0.03891 -0.00461 -3.13877 -3.10017 0.03592 -0.00553 3.13056 3.09679 -0.04128 0.00217 -3.13590 3.13473 -0.00567 0.00385 -3.13654 0.00401 -3.13382 3.13810 0.00027 0.00645 -3.13535 -3.12960 0.01180 3.13708 -0.00451 -0.00572 3.13588 -3.14091 0.00067 -0.00306 3.13853 -0.00405 3.13809 3.13774 -0.00330 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 -0.00000 -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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0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00037 -0.00034 -0.00033 -0.00030 -0.00036 -0.00034 0.00007 0.00006 0.00005 0.00004 0.00003 0.00003 -0.00000 0.00007 -0.00003 0.00004 0.00006 0.00007 -0.00001 -0.00000 -0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 3.32412 3.31720 2.63708 2.69798 2.41420 2.52446 2.52418 2.86008 2.86221 2.06314 2.06662 2.81672 2.63755 2.64239 2.63798 2.64153 2.63044 2.62507 2.04635 2.62773 2.05095 2.05501 2.62605 2.04277 2.63009 2.04432 2.63621 2.04803 2.05272 2.06758 2.06706 2.06004 1.90914 1.96685 2.04915 1.93438 1.89129 1.90040 1.93416 1.91827 1.88421 2.04660 2.17353 2.06115 2.13292 2.09188 2.05760 2.11656 2.11738 2.04826 2.09476 2.06088 2.12750 2.12092 2.07303 2.08921 2.07989 2.09384 2.10945 2.16847 2.02551 2.08919 2.06748 2.10477 2.11093 2.07437 2.11015 2.09867 2.07718 2.08752 2.11848 2.06899 2.11454 2.09966 2.15159 2.02852 2.10307 1.93614 1.93545 1.83786 1.91503 1.91963 1.91856 3.08798 1.05743 -1.07523 3.13351 3.11378 0.03995 0.00032 3.13851 0.00062 -3.14150 -1.95507 1.12324 0.17076 -3.03410 2.21604 -0.98883 1.36751 -1.72528 -0.73301 2.45739 -2.81420 0.37620 -1.85606 1.32919 1.35381 -1.74412 0.05437 -3.09814 -3.13007 0.00060 3.09519 -0.03897 -0.00460 -3.13877 -3.10018 0.03593 -0.00553 3.13058 3.09680 -0.04127 0.00217 -3.13590 3.13473 -0.00567 0.00385 -3.13655 0.00400 -3.13383 3.13809 0.00027 0.00645 -3.13534 -3.12961 0.01178 3.13706 -0.00451 -0.00573 3.13588 -3.14089 0.00069 -0.00304 3.13853 -0.00405 3.13810 3.13774 -0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001110 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.079655e-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 1.7591 1.7554 1.3955 1.4277 1.2775 1.3359 1.3357 1.5135 1.5146 1.0918 1.0936 1.4905 1.3957 1.3983 1.396 1.3978 1.392 1.3891 1.0829 1.3905 1.0853 1.0875 1.3896 1.081 1.3918 1.0818 1.395 1.0838 1.0863 1.0941 1.0938 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.3855 112.6941 117.4087 110.8287 108.3638 108.8879 110.8183 109.9089 107.9567 117.2619 124.5332 118.0956 122.2074 119.8566 117.8908 121.2696 121.3176 117.3568 120.0193 118.0786 121.8992 121.5197 118.7762 119.7027 119.1688 119.9681 120.8624 124.2439 116.0532 119.7026 118.4553 120.596 120.9487 118.852 120.9026 120.245 119.013 119.6049 121.3821 118.5444 121.1542 120.3014 123.2765 116.2263 120.4972 110.9306 110.8914 105.3019 109.7248 109.9873 109.9259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 176.9256 60.5868 -61.6055 179.5375 178.4038 2.2881 0.0189 179.8236 0.0352 -179.995 -111.9965 64.3766 9.803 -173.824 126.9904 -56.6365 78.3488 -98.8546 -42.001 140.7956 -161.2434 21.5532 -106.3446 76.1533 77.5695 -99.9326 3.1116 -177.5142 -179.3395 0.0347 177.3444 -2.2293 -0.2644 -179.8381 -177.6269 2.058 -0.3168 179.3681 177.433 -2.365 0.1243 -179.6737 179.6067 -0.3246 0.2209 -179.7105 0.2298 -179.5544 179.7996 0.0155 0.3693 -179.6421 -179.3127 0.6759 179.7412 -0.2584 -0.3277 179.6727 -179.961 0.0386 -0.1753 179.8242 -0.2319 179.7995 179.7794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1608.1414089341 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 -0.0329275744 0.000000 5.412404 0.000000 4.143777 6.459041 0.000000 3.825981 6.865342 1.395466 0.000000 6.093206 6.709308 6.491842 5.604926 0.000000 3.528933 6.848912 3.636787 2.386216 3.791258 0.000000 3.082270 6.036760 2.225986 1.277529 4.574183 1.513480 0.000000 2.738414 4.547264 2.662015 2.452082 4.530721 2.576262 1.490537 0.000000 4.653686 6.844177 4.502353 3.384214 2.416623 1.514620 2.492971 3.115695 0.000000 1.759058 4.005782 3.545334 3.457653 5.201272 3.344314 2.527322 1.395721 4.047801 0.000000 4.024396 4.013026 3.147050 3.231173 4.373641 3.495486 2.500419 1.398296 3.487122 2.393568 0.000000 5.872602 7.668304 4.787905 3.731050 2.794326 2.537267 3.233685 3.987250 1.395955 5.143825 4.034773 0.000000 4.855405 6.345277 5.489266 4.518872 1.335879 2.539478 3.416407 3.503226 1.397831 4.134568 3.700294 2.386627 0.000000 2.708659 2.716388 4.564533 4.712438 5.682861 4.601650 3.811150 2.436977 5.045700 1.391966 2.785905 6.110640 4.834363 0.000000 4.536687 2.726228 4.256215 4.542935 4.918603 4.708236 3.787978 2.432253 4.595153 2.777866 1.389127 5.192235 4.456115 2.425373 0.000000 3.999998 1.755398 4.840911 5.133365 5.538006 5.144864 4.281521 2.791876 5.254691 2.389978 2.394278 6.110249 4.956604 1.389643 1.391771 0.000000 6.962719 7.982695 5.931458 5.011383 2.403128 3.803969 4.457956 4.931907 2.403001 6.058456 4.665712 1.390533 2.716169 6.822921 5.598713 6.603463 0.000000 7.007760 7.506852 6.658554 5.782807 1.335729 4.250660 4.969384 5.119253 2.737511 6.037382 4.782110 2.394471 2.282884 6.592586 5.442891 6.309830 1.395016 0.000000 5.276517 7.723586 1.427744 2.303997 7.691611 4.688735 3.457370 4.086306 5.588514 4.906793 4.499474 5.658212 6.712573 5.906780 5.567246 6.176483 6.812209 7.714160 0.000000 4.159962 7.883206 3.839089 2.451666 4.516709 1.091768 2.126908 3.473072 2.159036 4.247102 4.395970 2.749127 3.356901 5.570374 5.680933 6.157821 4.100366 4.781525 4.605608 0.000000 2.920979 6.718606 4.269415 3.128888 3.981651 1.093604 2.134993 2.811628 2.148984 3.108928 3.914992 3.409530 2.651429 4.324096 4.937354 5.087519 4.541662 4.721558 5.375451 1.767518 0.000000 4.879082 4.869150 3.136472 3.167951 4.262520 3.590349 2.684044 2.141422 3.338538 3.373729 1.082880 3.499902 3.753157 3.868776 2.143134 3.377841 4.036531 4.361508 4.328497 4.349872 4.262234 0.000000 6.132517 8.260761 4.426393 3.359565 3.879607 2.747514 3.249067 4.271294 2.154108 5.510191 4.393924 1.085314 3.379107 6.588970 5.669997 6.635503 2.158663 3.388975 5.059926 2.602936 3.765255 3.753841 0.000000 4.237379 5.912526 5.703983 4.790290 2.059912 2.746629 3.567011 3.424137 2.154742 3.676999 3.830903 3.379126 1.087464 4.279006 4.406418 4.594239 3.803260 3.251848 7.001886 3.661836 2.425901 4.173583 4.289820 0.000000 2.839003 2.862277 5.405464 5.560734 6.451353 5.368563 4.679471 3.414057 5.899673 2.153557 3.866874 7.049718 5.597197 1.080982 3.406588 2.155152 7.769828 7.461160 6.685778 6.303415 4.917225 4.949743 7.546129 4.891065 0.000000 5.618396 2.865621 4.951207 5.315515 5.220005 5.536342 4.654267 3.413920 5.211348 3.859641 2.154890 5.601150 5.010888 3.402282 1.081803 2.150368 5.785394 5.581651 6.160525 6.483703 5.856414 2.481318 6.089529 5.086668 4.296592 0.000000 7.927766 8.786214 6.463089 5.613743 3.371428 4.693481 5.250313 5.786224 3.395906 6.991002 5.410081 2.160422 3.799160 7.750810 6.335199 7.443512 1.083768 2.155516 7.186182 4.842804 5.512694 4.631784 2.507982 4.885818 8.731002 6.399794 0.000000 7.998732 8.000295 7.624080 6.811672 2.060707 5.335926 6.015573 6.069932 3.823375 6.958227 5.588088 3.386839 3.251998 7.385480 6.086585 6.972532 2.159648 1.086255 8.663191 5.855107 5.777868 5.130615 4.301169 4.114859 8.235360 6.066337 2.493101 0.000000 6.065790 8.345311 2.086051 2.581158 7.635555 4.838531 3.786964 4.584127 5.545737 5.602059 4.833284 5.347593 6.762594 6.630505 5.984615 6.778163 6.430881 7.472367 1.094107 4.631976 5.680193 4.419641 4.604516 7.210156 7.489084 6.466718 6.655734 8.376891 0.000000 5.188969 8.333796 2.085361 2.588555 8.186111 4.835023 3.762110 4.552191 5.943596 5.189789 5.222710 6.120250 7.104113 6.283675 6.310033 6.761958 7.374730 8.283069 1.093833 4.591646 5.400113 5.167890 5.487742 7.311865 6.952681 7.007194 7.792194 9.280874 1.789237 0.000000 5.742765 7.614400 2.012042 3.217594 8.389976 5.583833 4.229437 4.548151 6.426895 5.254304 4.783805 6.505694 7.457644 6.057048 5.648039 6.217267 7.577785 8.423736 1.090124 5.612049 6.222414 4.659745 5.960886 7.707853 6.794602 6.151256 7.929121 9.330090 1.789080 1.788183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338212 0.2389219 0.1823340 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= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.66D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04555048475 -1646.04555048 1 1.640832840048e+03 -7.091901389704e+03 2.196914517812e+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 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. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.75% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.32D+02 4.09D+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= 5.86D+01 1.02D+00. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 5.32D-01 6.06D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.79D-03 5.31D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 9.13D-06 4.33D-04. 90 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.77D-08 1.57D-05. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.67D-11 4.46D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.32D-14 2.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.545 14.743 223.108 -16.077 9.125 180.871 305.979 34.092 336.749 -40.057 22.227 307.281 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50822.400S Wed Nov 24 12:35:05 2021 6.61198100e-01 7.75772491e-01 -7.41922344e-01 2.14544910e+02 1.47426192e+01 2.23107858e+02 -1.60765596e+01 9.12468967e+00 1.80870753e+02 -3.9170 -2.5664 -1.7216 -0.0008 -0.0002 0.0017 16.7791 23.5767 24.1325 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 16.7727 23.5721 24.1189 36.6550 59.2442 85.2856 122.2480 133.9863 164.1114 170.8699 174.4788 204.0819 242.0778 299.3088 327.1302 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-0.841444 21 0.381851e+00 -0.418106 -0.962724 22 0.370753e+00 -0.430915 -0.992219 23 0.349185e+00 -0.456945 -1.052154 24 0.277145e+00 -0.557294 -1.283216 25 0.260691e+00 -0.583874 -1.344419 0.508261e+08 7.706087 17.743921 1 0.128616e+02 1.109296 2.554249 2 0.930056e+01 0.968509 2.230075 3 0.910148e+01 0.959112 2.208437 4 0.616812e+01 0.790153 1.819394 5 0.402160e+01 0.604399 1.391679 6 0.296397e+01 0.471874 1.086531 7 0.224399e+01 0.351022 0.808258 8 0.210012e+01 0.322244 0.741995 9 0.182802e+01 0.261982 0.603235 10 0.178071e+01 0.250593 0.577012 11 0.175703e+01 0.244779 0.563623 12 0.159617e+01 0.203080 0.467608 13 0.145123e+01 0.161736 0.372411 14 0.130872e+01 0.116847 0.269050 15 0.125986e+01 0.100321 0.230997 16 0.124214e+01 0.094172 0.216839 17 0.119615e+01 0.077786 0.179109 18 0.117379e+01 0.069592 0.160241 19 0.116279e+01 0.065500 0.150819 20 0.116018e+01 0.064525 0.148575 21 0.112913e+01 0.052746 0.121451 22 0.112246e+01 0.050171 0.115524 23 0.110986e+01 0.045268 0.104234 24 0.107167e+01 0.030062 0.069220 25 0.106388e+01 0.026892 0.061922 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.719696e+07 6.857149 15.789170 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0455505 7.411E-9 5.725E-6 0.2313726 0.2489747 -1645.7965758 -1645.7956316 -1645.8638776 0.2107816,-4.4841582,4.2733765,-0.8549209,4.144949,-0.2421875 C01 [X(C14H12Cl2N2O1)] 0.7559821 -0.7672538 0.6551849 -0.1399438 0.0461779 0.1226223 0.0502616 -0.1255551 -0.2098616 0.1367909 -0.2158091 -0.6549327 -0.7960663 0.269046 0.1290164 0.2907088 -0.1632991 -0.0571594 0.1257559 -0.0532494 -0.1058376 -0.363262 -0.7259473 0.2453623 0.1620472 -1.3620755 0.2979029 -0.0054394 0.7161143 -0.3971 -0.3528134 0.8520949 -0.2914612 0.0975341 0.337284 -0.2212995 -0.057227 -0.5006924 0.0012165 -0.3296862 0.0422977 -0.0504908 -0.0035824 -0.4862912 0.0005551 -0.0657867 -0.0413111 -0.3307253 0.0088679 0.0304369 -0.0232019 0.0555859 -0.0481354 0.0203872 0.0066261 0.0156848 0.124667 0.6380903 0.0135059 0.0080454 -0.0582646 0.1853323 -0.0381244 -0.1257253 -0.1325438 -0.0298158 -0.0743113 -0.0456583 0.0870574 -0.0839011 -0.05975 -0.0614343 0.079163 -0.0137107 -0.2257038 -0.1522884 -0.0104681 -0.0648308 0.2159329 0.1569672 0.2025572 0.0223299 0.1839838 -0.1191146 0.1975953 -0.0828022 -0.2122786 -0.1451606 0.1091003 0.3446807 -0.0854056 0.3006761 0.9592326 0.0303637 -0.0077412 -0.0520582 -0.0473504 -0.045442 0.0404166 -0.0693244 0.0657146 0.0529034 -0.0018776 -0.0674308 0.0746938 -0.095283 0.0543112 0.0296205 0.1184413 0.013871 0.0591587 0.1432237 -0.0226046 0.1700102 -0.1272448 0.1258168 -0.1197322 0.1010109 0.0506665 0.1601686 -0.3127321 0.1289239 0.1759599 0.1372761 -0.1453609 -0.1045393 0.1764613 -0.087704 -0.2330788 -0.3407993 0.081547 -0.0206126 0.0740586 -0.1096345 0.0318081 -0.0121496 0.000391 -0.0074466 1.1647598 -0.4296412 -0.1584251 -0.4649074 0.1654934 0.1062843 -0.1968659 0.1083867 0.1639066 -0.0182302 0.0572941 0.1268286 -0.0639269 -0.2492717 -0.1160803 0.0851247 -0.0112075 0.0011016 0.0549987 -0.1121719 0.0403786 0.0198988 0.332375 0.1884222 0.0817995 0.0286788 0.1449128 0.341492 -0.3111356 0.095202 -0.2076635 1.062354 -0.1784955 0.0934879 -0.1951631 0.3732681 -0.0878873 0.0345536 0.0309885 0.0100389 0.0029903 -0.0507312 -0.0115583 -0.035093 0.0565824 0.0745523 -0.0320479 -0.0635211 0.0273135 -0.0159653 0.0595597 -0.0397451 0.0408232 -0.0361401 0.0111904 0.0257783 -0.0550448 0.0309339 0.1048526 -0.0111053 -0.0636723 -0.0207383 0.0116384 0.0937737 0.0667822 -0.0138705 0.081841 -0.0195629 0.0169815 -0.0105855 0.0140024 0.0812759 0.0198385 -0.0065581 -0.0902933 0.0190138 0.082707 -0.0270081 -0.1010248 -0.0387034 -0.0389574 0.0612656 0.019655 -0.0343092 0.0228128 0.1217002 -0.0096976 -0.0357271 -0.0091887 0.0563471 0.0689459 0.0297119 0.0198082 0.0352229 0.1082844 -0.0428908 0.0254086 -0.0392325 0.0103057 0.0427979 0.0061137 -0.1019319 0.0101757 0.0709466 -0.0073046 -0.1165874 -0.0278608 -0.0138309 0.0812243 -0.0112135 -0.0312586 -0.0301954 -0.039027 -0.0996969 -0.0494726 -0.0901071 0.0085908 -0.0709629 0.11687 -0.1336894 -0.0383009 -0.0267523 -0.0287282 -0.1034405 0.0359154 -0.0341563 0.0332273 0.1231548 0.0022208 0.0439501 -0.0839939 -0.0022677 0.0521738 -0.1397375 -0.0815401 -0.0253466 -0.0785231 0.0690835 -0.0188255 -0.0403985 0.0469806 0.0451638 0.0771438 0.0431038 219.1668183|-19.8387416|208.2996786|12.6998315|17.3727591|191.057024 -0.000000343 -0.000000089 0.000000274 0.000001647 -0.000000965 -0.000000926 -0.000002780 -0.000016081 0.000007332 0.000015881 -0.000010669 -0.000001551 -0.000007144 0.000011212 -0.000004254 0.000006064 0.000004829 0.000003845 -0.000006904 0.000005176 -0.000004812 -0.000005905 0.000002017 0.000010385 0.000001475 -0.000004435 -0.000003606 0.000000514 -0.000004533 -0.000018048 0.000002250 0.000001370 -0.000000320 0.000001457 -0.000001898 0.000002275 -0.000003716 -0.000000081 -0.000003496 0.000009107 -0.000000790 0.000010137 0.000009532 -0.000002820 0.000002703 -0.000019851 0.000005480 -0.000002287 0.000003776 -0.000002442 0.000002895 0.000001034 0.000002924 0.000004245 -0.000008807 0.000020802 -0.000004765 0.000000775 -0.000001085 0.000001165 -0.000003364 -0.000001178 -0.000000714 0.000000379 -0.000000623 0.000000064 0.000000397 -0.000000467 -0.000000061 0.000000031 -0.000000520 -0.000000138 -0.000001847 -0.000000677 -0.000003076 -0.000001031 0.000000071 0.000001881 0.000000512 -0.000000365 0.000000609 -0.000000557 0.000000243 -0.000000211 0.000005025 -0.000001487 0.000002817 0.000003197 -0.000003574 -0.000002826 -0.000000805 0.000000655 0.000000463 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 24-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 geom=checkguess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF16/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_Z CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 1608.1414089341 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 -0.0329275744 0.000000 5.412404 0.000000 4.143777 6.459041 0.000000 3.825981 6.865342 1.395466 0.000000 6.093206 6.709308 6.491842 5.604926 0.000000 3.528933 6.848912 3.636787 2.386216 3.791258 0.000000 3.082270 6.036760 2.225986 1.277529 4.574183 1.513480 0.000000 2.738414 4.547264 2.662015 2.452082 4.530721 2.576262 1.490537 0.000000 4.653686 6.844177 4.502353 3.384214 2.416623 1.514620 2.492971 3.115695 0.000000 1.759058 4.005782 3.545334 3.457653 5.201272 3.344314 2.527322 1.395721 4.047801 0.000000 4.024396 4.013026 3.147050 3.231173 4.373641 3.495486 2.500419 1.398296 3.487122 2.393568 0.000000 5.872602 7.668304 4.787905 3.731050 2.794326 2.537267 3.233685 3.987250 1.395955 5.143825 4.034773 0.000000 4.855405 6.345277 5.489266 4.518872 1.335879 2.539478 3.416407 3.503226 1.397831 4.134568 3.700294 2.386627 0.000000 2.708659 2.716388 4.564533 4.712438 5.682861 4.601650 3.811150 2.436977 5.045700 1.391966 2.785905 6.110640 4.834363 0.000000 4.536687 2.726228 4.256215 4.542935 4.918603 4.708236 3.787978 2.432253 4.595153 2.777866 1.389127 5.192235 4.456115 2.425373 0.000000 3.999998 1.755398 4.840911 5.133365 5.538006 5.144864 4.281521 2.791876 5.254691 2.389978 2.394278 6.110249 4.956604 1.389643 1.391771 0.000000 6.962719 7.982695 5.931458 5.011383 2.403128 3.803969 4.457956 4.931907 2.403001 6.058456 4.665712 1.390533 2.716169 6.822921 5.598713 6.603463 0.000000 7.007760 7.506852 6.658554 5.782807 1.335729 4.250660 4.969384 5.119253 2.737511 6.037382 4.782110 2.394471 2.282884 6.592586 5.442891 6.309830 1.395016 0.000000 5.276517 7.723586 1.427744 2.303997 7.691611 4.688735 3.457370 4.086306 5.588514 4.906793 4.499474 5.658212 6.712573 5.906780 5.567246 6.176483 6.812209 7.714160 0.000000 4.159962 7.883206 3.839089 2.451666 4.516709 1.091768 2.126908 3.473072 2.159036 4.247102 4.395970 2.749127 3.356901 5.570374 5.680933 6.157821 4.100366 4.781525 4.605608 0.000000 2.920979 6.718606 4.269415 3.128888 3.981651 1.093604 2.134993 2.811628 2.148984 3.108928 3.914992 3.409530 2.651429 4.324096 4.937354 5.087519 4.541662 4.721558 5.375451 1.767518 0.000000 4.879082 4.869150 3.136472 3.167951 4.262520 3.590349 2.684044 2.141422 3.338538 3.373729 1.082880 3.499902 3.753157 3.868776 2.143134 3.377841 4.036531 4.361508 4.328497 4.349872 4.262234 0.000000 6.132517 8.260761 4.426393 3.359565 3.879607 2.747514 3.249067 4.271294 2.154108 5.510191 4.393924 1.085314 3.379107 6.588970 5.669997 6.635503 2.158663 3.388975 5.059926 2.602936 3.765255 3.753841 0.000000 4.237379 5.912526 5.703983 4.790290 2.059912 2.746629 3.567011 3.424137 2.154742 3.676999 3.830903 3.379126 1.087464 4.279006 4.406418 4.594239 3.803260 3.251848 7.001886 3.661836 2.425901 4.173583 4.289820 0.000000 2.839003 2.862277 5.405464 5.560734 6.451353 5.368563 4.679471 3.414057 5.899673 2.153557 3.866874 7.049718 5.597197 1.080982 3.406588 2.155152 7.769828 7.461160 6.685778 6.303415 4.917225 4.949743 7.546129 4.891065 0.000000 5.618396 2.865621 4.951207 5.315515 5.220005 5.536342 4.654267 3.413920 5.211348 3.859641 2.154890 5.601150 5.010888 3.402282 1.081803 2.150368 5.785394 5.581651 6.160525 6.483703 5.856414 2.481318 6.089529 5.086668 4.296592 0.000000 7.927766 8.786214 6.463089 5.613743 3.371428 4.693481 5.250313 5.786224 3.395906 6.991002 5.410081 2.160422 3.799160 7.750810 6.335199 7.443512 1.083768 2.155516 7.186182 4.842804 5.512694 4.631784 2.507982 4.885818 8.731002 6.399794 0.000000 7.998732 8.000295 7.624080 6.811672 2.060707 5.335926 6.015573 6.069932 3.823375 6.958227 5.588088 3.386839 3.251998 7.385480 6.086585 6.972532 2.159648 1.086255 8.663191 5.855107 5.777868 5.130615 4.301169 4.114859 8.235360 6.066337 2.493101 0.000000 6.065790 8.345311 2.086051 2.581158 7.635555 4.838531 3.786964 4.584127 5.545737 5.602059 4.833284 5.347593 6.762594 6.630505 5.984615 6.778163 6.430881 7.472367 1.094107 4.631976 5.680193 4.419641 4.604516 7.210156 7.489084 6.466718 6.655734 8.376891 0.000000 5.188969 8.333796 2.085361 2.588555 8.186111 4.835023 3.762110 4.552191 5.943596 5.189789 5.222710 6.120250 7.104113 6.283675 6.310033 6.761958 7.374730 8.283069 1.093833 4.591646 5.400113 5.167890 5.487742 7.311865 6.952681 7.007194 7.792194 9.280874 1.789237 0.000000 5.742765 7.614400 2.012042 3.217594 8.389976 5.583833 4.229437 4.548151 6.426895 5.254304 4.783805 6.505694 7.457644 6.057048 5.648039 6.217267 7.577785 8.423736 1.090124 5.612049 6.222414 4.659745 5.960886 7.707853 6.794602 6.151256 7.929121 9.330090 1.789080 1.788183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338212 0.2389219 0.1823340 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= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.66D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04555048495 -1646.04555048 1 1.640832840274e+03 -7.091901389729e+03 2.196914517610e+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. PT588.600S Wed Nov 24 12:35:32 2021 GINC-CIBELES2-305 PAULAPLA 24-Nov-2021 0 Wavefunction pyrifenox_Z CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0455505 RMSD=3.459e-09 Dipole=0.7559825,-0.7672543,0.6551846 Quadrupole=0.2107851,-4.4841623,4.2733772,-0.8549227,4.1449494,-0.2421875 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7561926247 -1.1375436795 -2.7318477143 0 -4.3913587115 1.019480131 0.6485267973 0 0.6432647658 -3.0265996974 0.6804641694 0 1.6177982228 -2.2472607599 0.0557721619 0 1.9012213806 3.3375255988 0.4366007498 0 2.1529495491 -0.1679291061 -0.9853910917 0 1.1713351948 -1.1130575938 -0.3267649232 0 -0.2197672795 -0.6306599871 -0.0947606221 0 2.4109667285 1.0386641626 -0.1069637169 0 -1.1649944108 -0.5650150109 -1.1195896224 0 -0.5966864011 -0.1763305051 1.1728146599 0 3.2690709883 0.9649353707 0.9916310793 0 1.7555073061 2.2530335679 -0.3297009168 0 -2.4469016464 -0.0659112131 -0.907035335 0 -1.8669980288 0.3313027194 1.414250493 0 -2.7809056698 0.3808084616 0.3657528148 0 3.4359082991 2.0856536812 1.7976939159 0 2.7292636469 3.2459260297 1.4806921672 0 1.1964835111 -4.2999735004 1.0135128304 0 3.0791283046 -0.7130640618 -1.177686238 0 1.7443756111 0.1526425114 -1.9478205532 0 0.1263355633 -0.2182231263 1.9778693853 0 3.791789489 0.0392200372 1.2100870094 0 1.0741689796 2.3511070399 -1.1715664677 0 -3.1639772034 -0.0290619723 -1.7150984681 0 -2.14569568 0.68672452 2.3972559028 0 4.0983856461 2.0659582391 2.6551841682 0 2.8332748543 4.1387217171 2.0906482524 0 2.0417365174 -4.191520285 1.6997020841 0 1.5173134837 -4.8332102337 0.1139587662 0 0.3886065476 -4.8460607743 1.5008451084 Gaussian 16 24-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 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF16/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_Z CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 1608.1414089341 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 -0.0329275744 0.000000 5.412404 0.000000 4.143777 6.459041 0.000000 3.825981 6.865342 1.395466 0.000000 6.093206 6.709308 6.491842 5.604926 0.000000 3.528933 6.848912 3.636787 2.386216 3.791258 0.000000 3.082270 6.036760 2.225986 1.277529 4.574183 1.513480 0.000000 2.738414 4.547264 2.662015 2.452082 4.530721 2.576262 1.490537 0.000000 4.653686 6.844177 4.502353 3.384214 2.416623 1.514620 2.492971 3.115695 0.000000 1.759058 4.005782 3.545334 3.457653 5.201272 3.344314 2.527322 1.395721 4.047801 0.000000 4.024396 4.013026 3.147050 3.231173 4.373641 3.495486 2.500419 1.398296 3.487122 2.393568 0.000000 5.872602 7.668304 4.787905 3.731050 2.794326 2.537267 3.233685 3.987250 1.395955 5.143825 4.034773 0.000000 4.855405 6.345277 5.489266 4.518872 1.335879 2.539478 3.416407 3.503226 1.397831 4.134568 3.700294 2.386627 0.000000 2.708659 2.716388 4.564533 4.712438 5.682861 4.601650 3.811150 2.436977 5.045700 1.391966 2.785905 6.110640 4.834363 0.000000 4.536687 2.726228 4.256215 4.542935 4.918603 4.708236 3.787978 2.432253 4.595153 2.777866 1.389127 5.192235 4.456115 2.425373 0.000000 3.999998 1.755398 4.840911 5.133365 5.538006 5.144864 4.281521 2.791876 5.254691 2.389978 2.394278 6.110249 4.956604 1.389643 1.391771 0.000000 6.962719 7.982695 5.931458 5.011383 2.403128 3.803969 4.457956 4.931907 2.403001 6.058456 4.665712 1.390533 2.716169 6.822921 5.598713 6.603463 0.000000 7.007760 7.506852 6.658554 5.782807 1.335729 4.250660 4.969384 5.119253 2.737511 6.037382 4.782110 2.394471 2.282884 6.592586 5.442891 6.309830 1.395016 0.000000 5.276517 7.723586 1.427744 2.303997 7.691611 4.688735 3.457370 4.086306 5.588514 4.906793 4.499474 5.658212 6.712573 5.906780 5.567246 6.176483 6.812209 7.714160 0.000000 4.159962 7.883206 3.839089 2.451666 4.516709 1.091768 2.126908 3.473072 2.159036 4.247102 4.395970 2.749127 3.356901 5.570374 5.680933 6.157821 4.100366 4.781525 4.605608 0.000000 2.920979 6.718606 4.269415 3.128888 3.981651 1.093604 2.134993 2.811628 2.148984 3.108928 3.914992 3.409530 2.651429 4.324096 4.937354 5.087519 4.541662 4.721558 5.375451 1.767518 0.000000 4.879082 4.869150 3.136472 3.167951 4.262520 3.590349 2.684044 2.141422 3.338538 3.373729 1.082880 3.499902 3.753157 3.868776 2.143134 3.377841 4.036531 4.361508 4.328497 4.349872 4.262234 0.000000 6.132517 8.260761 4.426393 3.359565 3.879607 2.747514 3.249067 4.271294 2.154108 5.510191 4.393924 1.085314 3.379107 6.588970 5.669997 6.635503 2.158663 3.388975 5.059926 2.602936 3.765255 3.753841 0.000000 4.237379 5.912526 5.703983 4.790290 2.059912 2.746629 3.567011 3.424137 2.154742 3.676999 3.830903 3.379126 1.087464 4.279006 4.406418 4.594239 3.803260 3.251848 7.001886 3.661836 2.425901 4.173583 4.289820 0.000000 2.839003 2.862277 5.405464 5.560734 6.451353 5.368563 4.679471 3.414057 5.899673 2.153557 3.866874 7.049718 5.597197 1.080982 3.406588 2.155152 7.769828 7.461160 6.685778 6.303415 4.917225 4.949743 7.546129 4.891065 0.000000 5.618396 2.865621 4.951207 5.315515 5.220005 5.536342 4.654267 3.413920 5.211348 3.859641 2.154890 5.601150 5.010888 3.402282 1.081803 2.150368 5.785394 5.581651 6.160525 6.483703 5.856414 2.481318 6.089529 5.086668 4.296592 0.000000 7.927766 8.786214 6.463089 5.613743 3.371428 4.693481 5.250313 5.786224 3.395906 6.991002 5.410081 2.160422 3.799160 7.750810 6.335199 7.443512 1.083768 2.155516 7.186182 4.842804 5.512694 4.631784 2.507982 4.885818 8.731002 6.399794 0.000000 7.998732 8.000295 7.624080 6.811672 2.060707 5.335926 6.015573 6.069932 3.823375 6.958227 5.588088 3.386839 3.251998 7.385480 6.086585 6.972532 2.159648 1.086255 8.663191 5.855107 5.777868 5.130615 4.301169 4.114859 8.235360 6.066337 2.493101 0.000000 6.065790 8.345311 2.086051 2.581158 7.635555 4.838531 3.786964 4.584127 5.545737 5.602059 4.833284 5.347593 6.762594 6.630505 5.984615 6.778163 6.430881 7.472367 1.094107 4.631976 5.680193 4.419641 4.604516 7.210156 7.489084 6.466718 6.655734 8.376891 0.000000 5.188969 8.333796 2.085361 2.588555 8.186111 4.835023 3.762110 4.552191 5.943596 5.189789 5.222710 6.120250 7.104113 6.283675 6.310033 6.761958 7.374730 8.283069 1.093833 4.591646 5.400113 5.167890 5.487742 7.311865 6.952681 7.007194 7.792194 9.280874 1.789237 0.000000 5.742765 7.614400 2.012042 3.217594 8.389976 5.583833 4.229437 4.548151 6.426895 5.254304 4.783805 6.505694 7.457644 6.057048 5.648039 6.217267 7.577785 8.423736 1.090124 5.612049 6.222414 4.659745 5.960886 7.707853 6.794602 6.151256 7.929121 9.330090 1.789080 1.788183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338212 0.2389219 0.1823340 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= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.66D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04555048494 -1646.04555048 1 1.640832840274e+03 -7.091901389729e+03 2.196914517610e+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 4.7034 263.61 0.0043 0.000 73 77 -0.12689 73 79 0.10628 74 77 0.31633 74 78 0.19773 74 79 -0.24740 75 77 -0.29795 75 78 -0.16238 75 79 0.21425 76 77 -0.24293 76 78 -0.12310 76 79 0.14515 -1645.87270364 2 Singlet-A 4.9426 250.85 0.0018 0.000 72 77 -0.20653 72 79 -0.10338 73 77 -0.21989 73 80 -0.13094 74 79 -0.12105 75 77 0.10359 75 78 -0.27973 76 77 0.10823 76 78 0.35317 76 79 0.29239 3 Singlet-A 4.9657 249.68 0.0055 0.000 73 77 0.11175 73 79 0.12701 73 80 -0.11183 74 77 -0.11089 74 79 -0.21529 74 80 0.34251 74 82 0.11287 75 79 0.24263 75 80 -0.27773 76 78 -0.10292 76 80 -0.24483 4 Singlet-A 5.0169 247.13 0.0474 0.000 74 77 0.20958 75 78 -0.15535 76 77 0.54930 76 78 -0.29445 76 80 0.10783 5 Singlet-A 5.1793 239.38 0.0065 0.000 74 78 0.17361 75 77 -0.27570 75 78 0.23182 75 80 0.10975 76 77 0.29157 76 78 0.42357 76 80 -0.12536 6 Singlet-A 5.2125 237.86 0.0388 0.000 73 77 0.12499 74 77 0.32757 74 78 0.11097 75 77 0.39559 75 78 0.11803 75 79 0.18351 76 78 0.15809 76 79 -0.10442 76 80 0.27045 7 Singlet-A 5.2684 235.33 0.0214 0.000 72 77 0.12982 74 79 0.19938 75 78 0.23454 75 79 0.11160 75 80 0.17750 76 79 0.51878 76 80 0.15794 8 Singlet-A 5.3482 231.83 0.0195 0.000 70 80 -0.15411 71 80 -0.10183 72 77 -0.16352 73 77 0.37282 73 78 0.19137 73 79 -0.14919 74 77 0.14404 74 79 -0.14147 74 80 0.10441 75 79 -0.27113 76 79 0.21553 9 Singlet-A 5.4067 229.32 0.0439 0.000 73 78 0.21553 73 79 -0.11233 74 77 -0.32693 74 78 0.13522 75 77 -0.19213 75 79 0.21171 76 80 0.39696 10 Singlet-A 5.4323 228.24 0.0026 0.000 71 77 -0.15488 72 77 -0.19222 72 78 0.10130 73 77 0.36344 73 78 -0.11409 74 78 -0.25177 74 79 0.23438 75 77 -0.13381 75 78 -0.21152 75 79 0.26041 PT24598.900S Wed Nov 24 12:53:22 2021 GINC-CIBELES2-305 PAULAPLA 24-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0455505 RMSD=6.530e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7561926247 -1.1375436795 -2.7318477143 0 -4.3913587115 1.019480131 0.6485267973 0 0.6432647658 -3.0265996974 0.6804641694 0 1.6177982228 -2.2472607599 0.0557721619 0 1.9012213806 3.3375255988 0.4366007498 0 2.1529495491 -0.1679291061 -0.9853910917 0 1.1713351948 -1.1130575938 -0.3267649232 0 -0.2197672795 -0.6306599871 -0.0947606221 0 2.4109667285 1.0386641626 -0.1069637169 0 -1.1649944108 -0.5650150109 -1.1195896224 0 -0.5966864011 -0.1763305051 1.1728146599 0 3.2690709883 0.9649353707 0.9916310793 0 1.7555073061 2.2530335679 -0.3297009168 0 -2.4469016464 -0.0659112131 -0.907035335 0 -1.8669980288 0.3313027194 1.414250493 0 -2.7809056698 0.3808084616 0.3657528148 0 3.4359082991 2.0856536812 1.7976939159 0 2.7292636469 3.2459260297 1.4806921672 0 1.1964835111 -4.2999735004 1.0135128304 0 3.0791283046 -0.7130640618 -1.177686238 0 1.7443756111 0.1526425114 -1.9478205532 0 0.1263355633 -0.2182231263 1.9778693853 0 3.791789489 0.0392200372 1.2100870094 0 1.0741689796 2.3511070399 -1.1715664677 0 -3.1639772034 -0.0290619723 -1.7150984681 0 -2.14569568 0.68672452 2.3972559028 0 4.0983856461 2.0659582391 2.6551841682 0 2.8332748543 4.1387217171 2.0906482524 0 2.0417365174 -4.191520285 1.6997020841 0 1.5173134837 -4.8332102337 0.1139587662 0 0.3886065476 -4.8460607743 1.5008451084 Gaussian 16 24-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 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF16/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_Z CONF16 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 1608.1414089341 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 -0.0329275744 0.000000 5.412404 0.000000 4.143777 6.459041 0.000000 3.825981 6.865342 1.395466 0.000000 6.093206 6.709308 6.491842 5.604926 0.000000 3.528933 6.848912 3.636787 2.386216 3.791258 0.000000 3.082270 6.036760 2.225986 1.277529 4.574183 1.513480 0.000000 2.738414 4.547264 2.662015 2.452082 4.530721 2.576262 1.490537 0.000000 4.653686 6.844177 4.502353 3.384214 2.416623 1.514620 2.492971 3.115695 0.000000 1.759058 4.005782 3.545334 3.457653 5.201272 3.344314 2.527322 1.395721 4.047801 0.000000 4.024396 4.013026 3.147050 3.231173 4.373641 3.495486 2.500419 1.398296 3.487122 2.393568 0.000000 5.872602 7.668304 4.787905 3.731050 2.794326 2.537267 3.233685 3.987250 1.395955 5.143825 4.034773 0.000000 4.855405 6.345277 5.489266 4.518872 1.335879 2.539478 3.416407 3.503226 1.397831 4.134568 3.700294 2.386627 0.000000 2.708659 2.716388 4.564533 4.712438 5.682861 4.601650 3.811150 2.436977 5.045700 1.391966 2.785905 6.110640 4.834363 0.000000 4.536687 2.726228 4.256215 4.542935 4.918603 4.708236 3.787978 2.432253 4.595153 2.777866 1.389127 5.192235 4.456115 2.425373 0.000000 3.999998 1.755398 4.840911 5.133365 5.538006 5.144864 4.281521 2.791876 5.254691 2.389978 2.394278 6.110249 4.956604 1.389643 1.391771 0.000000 6.962719 7.982695 5.931458 5.011383 2.403128 3.803969 4.457956 4.931907 2.403001 6.058456 4.665712 1.390533 2.716169 6.822921 5.598713 6.603463 0.000000 7.007760 7.506852 6.658554 5.782807 1.335729 4.250660 4.969384 5.119253 2.737511 6.037382 4.782110 2.394471 2.282884 6.592586 5.442891 6.309830 1.395016 0.000000 5.276517 7.723586 1.427744 2.303997 7.691611 4.688735 3.457370 4.086306 5.588514 4.906793 4.499474 5.658212 6.712573 5.906780 5.567246 6.176483 6.812209 7.714160 0.000000 4.159962 7.883206 3.839089 2.451666 4.516709 1.091768 2.126908 3.473072 2.159036 4.247102 4.395970 2.749127 3.356901 5.570374 5.680933 6.157821 4.100366 4.781525 4.605608 0.000000 2.920979 6.718606 4.269415 3.128888 3.981651 1.093604 2.134993 2.811628 2.148984 3.108928 3.914992 3.409530 2.651429 4.324096 4.937354 5.087519 4.541662 4.721558 5.375451 1.767518 0.000000 4.879082 4.869150 3.136472 3.167951 4.262520 3.590349 2.684044 2.141422 3.338538 3.373729 1.082880 3.499902 3.753157 3.868776 2.143134 3.377841 4.036531 4.361508 4.328497 4.349872 4.262234 0.000000 6.132517 8.260761 4.426393 3.359565 3.879607 2.747514 3.249067 4.271294 2.154108 5.510191 4.393924 1.085314 3.379107 6.588970 5.669997 6.635503 2.158663 3.388975 5.059926 2.602936 3.765255 3.753841 0.000000 4.237379 5.912526 5.703983 4.790290 2.059912 2.746629 3.567011 3.424137 2.154742 3.676999 3.830903 3.379126 1.087464 4.279006 4.406418 4.594239 3.803260 3.251848 7.001886 3.661836 2.425901 4.173583 4.289820 0.000000 2.839003 2.862277 5.405464 5.560734 6.451353 5.368563 4.679471 3.414057 5.899673 2.153557 3.866874 7.049718 5.597197 1.080982 3.406588 2.155152 7.769828 7.461160 6.685778 6.303415 4.917225 4.949743 7.546129 4.891065 0.000000 5.618396 2.865621 4.951207 5.315515 5.220005 5.536342 4.654267 3.413920 5.211348 3.859641 2.154890 5.601150 5.010888 3.402282 1.081803 2.150368 5.785394 5.581651 6.160525 6.483703 5.856414 2.481318 6.089529 5.086668 4.296592 0.000000 7.927766 8.786214 6.463089 5.613743 3.371428 4.693481 5.250313 5.786224 3.395906 6.991002 5.410081 2.160422 3.799160 7.750810 6.335199 7.443512 1.083768 2.155516 7.186182 4.842804 5.512694 4.631784 2.507982 4.885818 8.731002 6.399794 0.000000 7.998732 8.000295 7.624080 6.811672 2.060707 5.335926 6.015573 6.069932 3.823375 6.958227 5.588088 3.386839 3.251998 7.385480 6.086585 6.972532 2.159648 1.086255 8.663191 5.855107 5.777868 5.130615 4.301169 4.114859 8.235360 6.066337 2.493101 0.000000 6.065790 8.345311 2.086051 2.581158 7.635555 4.838531 3.786964 4.584127 5.545737 5.602059 4.833284 5.347593 6.762594 6.630505 5.984615 6.778163 6.430881 7.472367 1.094107 4.631976 5.680193 4.419641 4.604516 7.210156 7.489084 6.466718 6.655734 8.376891 0.000000 5.188969 8.333796 2.085361 2.588555 8.186111 4.835023 3.762110 4.552191 5.943596 5.189789 5.222710 6.120250 7.104113 6.283675 6.310033 6.761958 7.374730 8.283069 1.093833 4.591646 5.400113 5.167890 5.487742 7.311865 6.952681 7.007194 7.792194 9.280874 1.789237 0.000000 5.742765 7.614400 2.012042 3.217594 8.389976 5.583833 4.229437 4.548151 6.426895 5.254304 4.783805 6.505694 7.457644 6.057048 5.648039 6.217267 7.577785 8.423736 1.090124 5.612049 6.222414 4.659745 5.960886 7.707853 6.794602 6.151256 7.929121 9.330090 1.789080 1.788183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3338212 0.2389219 0.1823340 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.11D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.03D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 968 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04896597976 -1646.10664795797 -0.057681978214 -1646.10650771490 0.000140243070 -1646.10700686029 -0.000499145387 -1646.10706063587 -0.000053775585 -1646.10706629163 -0.000005655763 -1646.10706735081 -0.000001059178 -1646.10706741327 -0.000000062455 -1646.10706743193 -0.000000018667 -1646.10706743289 -0.000000000960 -1646.10706743299 -0.000000000100 -1646.10706743267 0.000000000321 -1646.10706743 12 1.640560949101e+03 -7.092001209101e+03 2.197224711208e+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. PT23918.300S Wed Nov 24 13:10:33 2021 GINC-CIBELES2-305 PAULAPLA 24-Nov-2021 0 Single Point pyrifenox_Z CONF16 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1070674 RMSD=7.588e-09 Dipole=0.712956,-0.7356227,0.6293305 Quadrupole=0.2197945,-4.3990586,4.1792641,-0.5965805,3.9497236,-0.2538114 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.7561926247 -1.1375436795 -2.7318477143 0 -4.3913587115 1.019480131 0.6485267973 0 0.6432647658 -3.0265996974 0.6804641694 0 1.6177982228 -2.2472607599 0.0557721619 0 1.9012213806 3.3375255988 0.4366007498 0 2.1529495491 -0.1679291061 -0.9853910917 0 1.1713351948 -1.1130575938 -0.3267649232 0 -0.2197672795 -0.6306599871 -0.0947606221 0 2.4109667285 1.0386641626 -0.1069637169 0 -1.1649944108 -0.5650150109 -1.1195896224 0 -0.5966864011 -0.1763305051 1.1728146599 0 3.2690709883 0.9649353707 0.9916310793 0 1.7555073061 2.2530335679 -0.3297009168 0 -2.4469016464 -0.0659112131 -0.907035335 0 -1.8669980288 0.3313027194 1.414250493 0 -2.7809056698 0.3808084616 0.3657528148 0 3.4359082991 2.0856536812 1.7976939159 0 2.7292636469 3.2459260297 1.4806921672 0 1.1964835111 -4.2999735004 1.0135128304 0 3.0791283046 -0.7130640618 -1.177686238 0 1.7443756111 0.1526425114 -1.9478205532 0 0.1263355633 -0.2182231263 1.9778693853 0 3.791789489 0.0392200372 1.2100870094 0 1.0741689796 2.3511070399 -1.1715664677 0 -3.1639772034 -0.0290619723 -1.7150984681 0 -2.14569568 0.68672452 2.3972559028 0 4.0983856461 2.0659582391 2.6551841682 0 2.8332748543 4.1387217171 2.0906482524 0 2.0417365174 -4.191520285 1.6997020841 0 1.5173134837 -4.8332102337 0.1139587662 0 0.3886065476 -4.8460607743 1.5008451084