Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization pyrifenox_Z CONF31 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-2894709/Gau-1329.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894709/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF31/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 CONF31 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 1.728 1.7245 1.3567 1.4105 1.2667 1.3243 1.3231 1.5045 1.498 1.0947 1.0953 1.4828 1.3888 1.3899 1.3888 1.3886 1.3854 1.3835 1.0822 1.3829 1.0835 1.0866 1.3845 1.0806 1.3859 1.0807 1.3881 1.0814 1.0846 1.0883 1.0925 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 109.5851 113.3373 117.6686 114.2514 108.2899 108.1659 110.3476 110.2336 105.1227 118.9675 124.1338 116.8799 121.5483 120.4986 117.9409 121.5341 121.2381 117.2242 119.532 118.6558 121.8117 121.5145 119.0606 119.4249 119.1698 120.0908 120.7392 124.287 116.0537 119.6585 118.6768 120.553 120.7697 118.9997 120.6094 120.3906 119.2105 119.7377 121.0519 118.451 121.1862 120.3626 123.1986 116.3885 120.4128 106.0774 111.8845 111.7857 109.1608 109.0721 108.7774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 178.1633 -179.9422 61.1191 -61.1649 179.7402 1.3701 -0.1504 -179.8178 0.099 -179.7657 5.4198 -176.0928 128.8252 -52.6873 -117.7444 60.7431 74.9653 -104.3232 -47.3228 133.3887 -162.9965 17.715 -100.0698 81.2297 81.5289 -97.1715 2.2712 -177.9838 -178.9964 0.7487 177.9927 -2.0487 -0.7536 179.2049 -179.6243 0.2386 -0.3084 179.5544 179.5761 -0.7677 0.2581 179.9143 179.4578 -0.2712 -0.2894 179.9816 0.302 -179.8995 -179.6564 0.142 0.2674 -179.9108 -179.5945 0.2273 179.7939 -0.1892 -0.4777 179.5392 -179.8002 0.1828 0.4008 -179.6161 -0.1629 179.6965 -179.9862 -0.1268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1584.1111667505 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.46D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 8.95D-07 NBFU= 503 Berny optimization. local minimum Step number 14 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00176 0.00939 0.01543 0.01609 0.01632 0.01844 0.01886 0.02215 0.02248 0.02266 0.02276 0.02280 0.02286 0.02287 0.02288 0.02290 0.02295 0.02312 0.02383 0.02463 0.02601 0.02670 0.04410 0.05051 0.06501 0.10252 0.10427 0.10791 0.13713 0.14385 0.15974 0.15994 0.15998 0.16001 0.16014 0.16024 0.16032 0.16044 0.16455 0.19878 0.21277 0.22028 0.22078 0.22531 0.23437 0.24320 0.24541 0.24671 0.24946 0.25004 0.25033 0.26089 0.26608 0.28164 0.28944 0.32402 0.32897 0.33746 0.34239 0.34292 0.34447 0.34532 0.35070 0.35194 0.35332 0.35583 0.35602 0.35773 0.35848 0.35923 0.36638 0.40827 0.43487 0.43520 0.44107 0.45941 0.47267 0.47766 0.47874 0.48157 0.48965 0.51231 0.53855 0.59767 0.61418 0.87378 -1.70301150e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 3.32569 3.31726 2.63411 2.70040 2.41152 2.52419 2.52423 2.86558 2.84765 2.06945 2.07266 2.81743 2.63851 2.64213 2.63633 2.63854 2.63014 2.62619 2.04744 2.62642 2.05045 2.05574 2.62625 2.04281 2.63025 2.04450 2.63553 2.04799 2.05286 2.06008 2.06676 2.06670 1.90563 1.96789 2.04769 2.00464 1.87880 1.87822 1.92302 1.92662 1.84496 2.07363 2.16416 2.04492 2.13008 2.09645 2.05656 2.11841 2.11628 2.04844 2.09472 2.05991 2.12842 2.12130 2.07359 2.08827 2.07962 2.09502 2.10852 2.16979 2.02404 2.08935 2.06741 2.10509 2.11068 2.07447 2.11047 2.09823 2.07743 2.08758 2.11817 2.06934 2.11446 2.09939 2.15150 2.02855 2.10313 1.83751 1.93482 1.93415 1.92174 1.92006 1.91447 3.10326 3.13263 1.05494 -1.07521 3.13116 0.02344 -0.00147 3.13961 0.00287 -3.14072 0.16489 -3.00827 2.31372 -0.85944 -1.98815 1.12188 1.38894 -1.73975 -0.73603 2.41846 -2.76725 0.38725 -1.80824 1.34876 1.36672 -1.75946 0.04130 -3.11858 -3.11537 0.00794 3.11628 -0.03235 -0.01054 3.12402 -3.12958 0.00458 -0.00041 3.13375 3.12947 -0.01159 0.00028 -3.14078 3.12327 -0.01362 -0.00039 -3.13728 0.00554 -3.14056 -3.12896 0.00812 0.00170 -3.14015 -3.13240 0.00893 3.13938 -0.00494 -0.00693 3.13193 3.14127 0.00243 0.00415 -3.13469 -0.00305 3.14062 3.13880 -0.00071 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 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 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00015 -0.00017 -0.00015 -0.00018 -0.00016 0.00018 0.00020 0.00019 0.00021 0.00019 0.00021 0.00009 0.00010 0.00007 0.00008 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00005 0.00011 -0.00010 -0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00004 0.00005 -0.00003 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00008 0.00011 0.00008 -0.00000 -0.00000 0.00002 -0.00000 -0.00006 -0.00003 -0.00004 -0.00001 -0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 -0.00005 -0.00002 0.00002 -0.00005 -0.00001 0.00006 0.00005 0.00002 0.00000 -0.00005 -0.00006 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00002 0.00000 -0.00006 -0.00006 0.00013 -0.00011 -0.00001 -0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00004 0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00006 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00000 -0.00000 0.00006 -0.00005 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00006 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00005 0.00006 -0.00004 -0.00004 -0.00003 -0.00001 -0.00005 -0.00003 -0.00006 0.00011 0.00005 -0.00000 0.00000 0.00002 0.00000 -0.00023 -0.00018 -0.00021 -0.00016 -0.00024 -0.00019 0.00016 0.00017 0.00016 0.00017 0.00014 0.00016 0.00007 0.00012 0.00002 0.00007 0.00005 0.00005 -0.00000 0.00000 -0.00005 -0.00007 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 3.32563 3.31719 2.63425 2.70029 2.41151 2.52418 2.52422 2.86561 2.84765 2.06945 2.07267 2.81745 2.63853 2.64214 2.63634 2.63856 2.63016 2.62619 2.04744 2.62643 2.05045 2.05575 2.62627 2.04282 2.63029 2.04450 2.63556 2.04799 2.05286 2.06009 2.06678 2.06673 1.90562 1.96783 2.04770 2.00466 1.87879 1.87819 1.92304 1.92663 1.84496 2.07363 2.16422 2.04487 2.13008 2.09643 2.05658 2.11840 2.11628 2.04843 2.09474 2.05994 2.12837 2.12130 2.07360 2.08827 2.07962 2.09502 2.10852 2.16978 2.02406 2.08934 2.06747 2.10505 2.11066 2.07449 2.11046 2.09822 2.07746 2.08760 2.11812 2.06933 2.11446 2.09940 2.15150 2.02858 2.10311 1.83752 1.93487 1.93420 1.92170 1.92001 1.91444 3.10325 3.13259 1.05491 -1.07527 3.13126 0.02350 -0.00147 3.13961 0.00289 -3.14072 0.16466 -3.00845 2.31351 -0.85960 -1.98839 1.12169 1.38910 -1.73957 -0.73588 2.41863 -2.76711 0.38741 -1.80817 1.34889 1.36673 -1.75939 0.04135 -3.11852 -3.11537 0.00794 3.11623 -0.03241 -0.01054 3.12401 -3.12957 0.00461 -0.00041 3.13377 3.12945 -0.01162 0.00028 -3.14079 3.12327 -0.01362 -0.00039 -3.13728 0.00554 -3.14057 -3.12895 0.00812 0.00171 -3.14014 -3.13241 0.00892 3.13937 -0.00495 -0.00694 3.13193 3.14129 0.00244 0.00418 -3.13468 -0.00307 3.14062 3.13878 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.000756 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.076309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 1.7599 1.7554 1.3939 1.429 1.2761 1.3357 1.3358 1.5164 1.5069 1.0951 1.0968 1.4909 1.3962 1.3982 1.3951 1.3963 1.3918 1.3897 1.0835 1.3898 1.0851 1.0879 1.3898 1.081 1.3919 1.0819 1.3947 1.0837 1.0863 1.0901 1.0937 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.1846 112.752 117.3238 114.8573 107.6474 107.614 110.1812 110.3871 105.7085 118.8105 123.9975 117.1652 122.0445 120.118 117.8319 121.3757 121.2537 117.3667 120.0186 118.0242 121.9493 121.5417 118.8081 119.649 119.1532 120.036 120.8094 124.3198 115.9691 119.7111 118.4537 120.6128 120.9329 118.8584 120.9212 120.2199 119.0279 119.6096 121.3623 118.5644 121.1496 120.286 123.2719 116.2275 120.5005 105.2814 110.8571 110.8184 110.1074 110.0111 109.6911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 177.8036 179.4867 60.4433 -61.6049 179.402 1.3431 -0.0841 179.8864 0.1646 -179.95 9.4478 -172.361 132.5663 -49.2424 -113.9123 64.2789 79.5805 -99.6801 -42.1717 138.5677 -158.5519 22.1875 -103.6046 77.2785 78.3071 -100.8098 2.3663 -178.6813 -178.4975 0.4549 178.5494 -1.8532 -0.6041 178.9932 -179.3119 0.2627 -0.0237 179.5509 179.3053 -0.6642 0.0162 -179.9533 178.95 -0.7806 -0.0225 -179.7531 0.3176 -179.9407 -179.2764 0.4653 0.0976 -179.9173 -179.4736 0.5115 179.8734 -0.2831 -0.3969 179.4466 179.9817 0.139 0.2381 -179.6046 -0.1748 179.9445 179.84 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0314011495 0 0 0 0 0 0 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4.457897 8.941831 4.445940 3.198944 2.773519 2.519712 3.243332 4.589510 1.388802 5.087682 5.692754 0.000000 5.823385 9.118608 4.854912 3.549672 1.324331 2.515854 3.484287 4.812772 1.388554 5.781931 5.423431 2.370920 0.000000 2.683522 2.687154 4.475822 4.644659 8.279898 4.572681 3.786386 2.424149 5.962595 1.385430 2.770836 6.453705 7.042817 0.000000 4.492138 2.695419 4.284485 4.541279 8.025468 4.654950 3.774580 2.420001 6.053316 2.764291 1.383519 6.943918 6.744790 2.411795 0.000000 3.967791 1.724463 4.812121 5.099429 8.726533 5.104087 4.264453 2.782071 6.549775 2.382654 2.386178 7.255515 7.443896 1.384472 1.385864 0.000000 5.762589 10.303705 5.405720 4.219414 2.385132 3.777942 4.491140 5.900117 2.390230 6.449227 6.939400 1.382861 2.698181 7.822338 8.233583 8.607183 0.000000 6.809550 10.929536 5.947716 4.731256 1.323147 4.218118 5.029521 6.480930 2.721082 7.243064 7.321809 2.380780 2.265379 8.600465 8.665022 9.221501 1.388103 0.000000 5.048436 7.649486 1.410479 2.261185 5.955699 4.650152 3.412241 4.044353 4.769250 4.782961 4.531700 4.884984 5.348751 5.792861 5.581691 6.127476 5.549604 6.026027 0.000000 2.945653 6.573978 4.223781 3.132441 4.449328 1.094693 2.120285 2.739629 2.140741 3.062219 3.802378 2.755633 3.300097 4.245730 4.810659 4.978182 4.081734 4.732841 5.337661 0.000000 4.276074 6.659241 4.181115 3.071517 3.942309 1.095289 2.119128 2.796263 2.139761 3.731965 3.283868 3.400066 2.623945 4.783381 4.434611 5.058603 4.519266 4.686525 5.277502 1.738856 0.000000 4.833773 4.829777 3.245200 3.227369 6.288459 3.539707 2.688949 2.136413 4.677353 3.362558 1.082176 5.744147 5.073088 3.852995 2.134558 3.366813 6.874987 7.061459 4.425283 4.155625 3.203829 0.000000 3.668323 8.542419 4.335499 3.247336 3.857030 2.736634 3.217902 4.379139 2.147490 4.596367 5.636446 1.083520 3.362948 5.941283 6.785415 6.900099 2.148962 3.373346 4.843179 2.647501 3.765905 5.880807 0.000000 6.221321 8.866029 5.066641 3.849804 2.049027 2.723996 3.640845 4.786991 2.145196 5.887705 5.130515 3.363089 1.086567 7.038712 6.407375 7.246418 3.784336 3.232773 5.662442 3.591493 2.389295 4.632796 4.273706 0.000000 2.824765 2.838078 5.289386 5.476782 9.055925 5.346949 4.652225 3.400986 6.686380 2.146870 3.851387 7.027250 7.849809 1.080568 3.392639 2.148273 8.389834 9.275234 6.537111 4.855467 5.636007 4.933535 6.387424 7.921865 0.000000 5.572785 2.844679 5.004559 5.325448 8.644830 5.475724 4.639432 3.398631 6.834447 3.844971 2.145839 7.818257 7.375292 3.389999 1.080688 2.145656 9.067174 9.386829 6.207039 5.718627 5.108066 2.465474 7.742907 6.909644 4.284487 0.000000 6.128503 10.968034 5.990959 4.921867 3.351758 4.667313 5.270840 6.633318 3.381342 7.035653 7.758499 2.151887 3.778834 8.401733 9.020786 9.291174 1.081445 2.148008 6.000970 4.834316 5.491659 7.767411 2.496686 4.864528 8.874064 9.900090 0.000000 7.818999 12.005011 6.849436 5.695391 2.050022 5.301707 6.080794 7.542954 3.805254 8.305394 8.365642 3.371408 3.233528 9.669043 9.718882 10.293789 2.151120 1.084556 6.773756 5.802558 5.739735 8.063029 4.283389 4.094169 10.333064 10.421421 2.483775 0.000000 5.499622 7.549524 2.006029 3.177293 7.031207 5.547494 4.190580 4.514007 5.804332 5.125979 4.835990 5.924098 6.401111 5.937794 5.683523 6.175381 6.610493 7.108748 1.088334 6.177677 6.128511 4.782116 5.797364 6.653137 6.631703 6.227718 7.013308 7.837102 0.000000 5.870947 8.283024 2.081257 2.563947 5.541410 4.825515 3.757397 4.553901 4.759013 5.501584 4.870246 5.003711 5.052626 6.536932 6.005425 6.741611 5.499447 5.727034 1.092466 5.671171 5.321627 4.519755 5.191135 5.282043 7.365120 6.516998 6.031060 6.399076 1.777200 0.000000 4.977997 8.274361 2.080045 2.562844 5.851883 4.811061 3.738390 4.533575 4.713987 5.089347 5.266641 4.515524 5.391651 6.190597 6.336369 6.730459 5.053222 5.681771 1.092430 5.391427 5.602756 5.266520 4.371405 5.900421 6.822103 7.060779 5.333079 6.365209 1.776193 1.776290 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6550690 0.1474667 0.1448963 0 0 0 0 0 0 0 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 5.412423 0.000000 4.088709 6.414667 0.000000 3.788577 6.846507 1.393913 0.000000 6.828527 10.525865 5.743553 4.455796 0.000000 3.521436 6.849790 3.649055 2.406880 3.782929 0.000000 3.079257 6.039040 2.224268 1.276123 4.658769 1.516398 0.000000 2.739572 4.548455 2.649492 2.445206 6.083061 2.566457 1.490920 0.000000 4.458503 8.318730 4.174819 2.783488 2.415946 1.506911 2.547813 3.903348 0.000000 1.759882 4.005860 3.503168 3.432748 6.993942 3.335225 2.526123 1.396237 4.646846 0.000000 4.024826 4.013773 3.143658 3.234735 6.772423 3.495275 2.503925 1.398154 4.834328 2.393147 0.000000 4.397302 8.989491 4.616172 3.335850 2.793960 2.531031 3.310575 4.627325 1.395084 5.077123 5.767856 0.000000 5.805069 9.224197 4.846018 3.501305 1.335742 2.530527 3.478502 4.840315 1.396255 5.791985 5.498705 2.384663 0.000000 2.708506 2.716701 4.515606 4.686961 8.317492 4.595979 3.811095 2.437882 5.979844 1.391809 2.786076 6.447038 7.078289 0.000000 4.536987 2.726391 4.236373 4.538425 8.125722 4.710006 3.791507 2.432909 6.124346 2.777503 1.389722 7.007406 6.832902 2.425320 0.000000 4.000177 1.755417 4.802145 5.116863 8.798601 5.143790 4.283673 2.793046 6.593923 2.389918 2.394954 7.280049 7.509308 1.389754 1.391869 0.000000 5.696456 10.359313 5.564274 4.335933 2.402792 3.796347 4.552343 5.941632 2.401464 6.440941 7.024384 1.389843 2.714104 7.818534 8.308665 8.639204 0.000000 6.759882 11.015869 6.032175 4.776052 1.335765 4.242341 5.067137 6.522819 2.736314 7.245674 7.413748 2.393822 2.281769 8.617390 8.757500 9.275938 1.394661 0.000000 5.216698 7.670577 1.428989 2.300896 5.949254 4.706781 3.454884 4.075156 4.851076 4.864779 4.495189 5.098940 5.323074 5.853983 5.544768 6.133252 5.753568 6.121382 0.000000 2.910266 6.608087 4.271065 3.160091 4.491289 1.095105 2.122635 2.727148 2.146779 3.029470 3.818759 2.734612 3.335944 4.229910 4.829320 4.979733 4.078692 4.755527 5.406220 0.000000 4.298598 6.771796 4.201282 3.059160 3.979891 1.096807 2.123447 2.836283 2.150651 3.761645 3.363230 3.405173 2.653122 4.838076 4.525516 5.134784 4.535466 4.716869 5.299874 1.747177 0.000000 4.880596 4.869748 3.149442 3.184021 6.402824 3.600233 2.690211 2.142116 4.769847 3.374272 1.083461 5.850002 5.168725 3.869477 2.143576 3.378609 6.994969 7.186117 4.339168 4.185078 3.292006 0.000000 3.595265 8.562693 4.573618 3.450079 3.878991 2.744824 3.311106 4.418964 2.153828 4.578962 5.703941 1.085050 3.377275 5.916893 6.832648 6.904807 2.157266 3.387721 5.146184 2.599266 3.761189 5.978844 0.000000 6.221778 8.994619 4.983985 3.734028 2.059176 2.738892 3.604815 4.807690 2.153737 5.906520 5.199495 3.377636 1.087853 7.091616 6.501936 7.327655 3.801577 3.250828 5.542813 3.643979 2.431921 4.712757 4.288595 0.000000 2.838470 2.862473 5.347702 5.529355 9.076776 5.362510 4.678627 3.414975 6.688187 2.153616 3.867061 6.995394 7.872789 1.081010 3.406513 2.155111 8.357354 9.267864 6.620676 4.833259 5.682721 4.950432 6.333932 7.968443 0.000000 5.618737 2.865421 4.935432 5.315014 8.774111 5.543087 4.658842 3.414663 6.925228 3.859378 2.155702 7.901741 7.488804 3.402212 1.081901 2.150272 9.166786 9.508167 6.140668 5.749402 5.214179 2.481687 7.805967 7.030795 4.296419 0.000000 6.049865 11.006190 6.195077 5.076700 3.371017 4.686549 5.346710 6.677934 3.394380 7.022583 7.844470 2.159735 3.797085 8.385406 9.090700 9.312027 1.083748 2.155017 6.274461 4.822606 5.505354 7.891740 2.506201 4.884120 8.823402 9.994189 0.000000 7.764533 12.092622 6.934358 5.740259 2.060810 5.327743 6.119609 7.586435 3.822256 8.307467 8.461386 3.386196 3.251263 9.684742 9.815460 10.349589 2.159422 1.086325 6.868931 5.827379 5.772600 8.193650 4.299736 4.114150 10.322167 10.549420 2.492573 0.000000 5.679006 7.547559 2.012854 3.214914 7.029271 5.599204 4.228196 4.537201 5.882852 5.208347 4.777860 6.129826 6.378955 5.995316 5.619274 6.164236 6.811921 7.206729 1.090147 6.237564 6.147780 4.668968 6.090635 6.537706 6.718042 6.123818 7.287292 7.937410 0.000000 6.009693 8.297925 2.085910 2.575354 5.531653 4.857024 3.776991 4.568274 4.832380 5.561599 4.825424 5.224584 5.011054 6.582179 5.962646 6.738542 5.727537 5.842575 1.093681 5.713870 5.309894 4.425592 5.490426 5.124621 7.430395 6.447993 6.336074 6.521630 1.790062 0.000000 5.125716 8.280959 2.085416 2.584024 5.810785 4.852969 3.761671 4.543397 4.772112 5.148742 5.220111 4.716875 5.338179 6.231144 6.289428 6.720010 5.239906 5.743597 1.093652 5.455214 5.613710 5.179453 4.681351 5.761732 6.886022 6.988954 5.602334 6.424994 1.788987 1.788371 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6434106 0.1469847 0.1414103 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 515 514 514 515 515 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1569.3480402100 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 -0.0310661267 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.4676015019 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 -0.0312407426 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.4922028920 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 -0.0312316871 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1570.9479459351 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 -0.0312576783 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.1534443102 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 -0.0312666728 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.2763804917 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 -0.0312811995 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.2699783023 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 -0.0312920169 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.2303206445 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 -0.0312942328 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.2266310161 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 -0.0312944899 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.2370392210 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 -0.0312922346 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.2383180427 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 -0.0312900731 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.2326713790 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 -0.0312869499 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1571.2202665936 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 -0.0312848738 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.72D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.77D-07 NBFU= 503 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 514 514 514 514 514 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.60672911630 -1645.78079898115 -0.174069864846 -1646.01349535368 -0.232696372537 -1646.02920139922 -0.015706045538 -1646.03840077660 -0.009199377377 -1646.03912145129 -0.000720674692 -1646.03919278071 -0.000071329415 -1646.03920185316 -0.000009072451 -1646.03920254511 -0.000000691956 -1646.03920262650 -0.000000081387 -1646.03920263083 -0.000000004328 -1646.03920263215 -0.000000001326 -1646.03920263229 -0.000000000139 -1646.03920263237 -0.000000000080 -1646.03920263233 0.000000000042 -1646.03920263 15 1.641374759862e+03 -7.044247666584e+03 2.172753938489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -4.35574651e-01 1.34281212e-01 3.92245712e-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 0.006832489 0.002466591 -0.013062753 -0.014509576 -0.001796180 -0.001069799 -0.012603241 -0.014178073 -0.001153790 0.015000333 0.010053815 0.001729553 0.005414917 0.002893566 0.011196340 -0.000934775 0.004259796 0.000562652 -0.006258488 0.007532321 0.000703149 0.001519144 -0.000614606 0.001166783 -0.001770280 0.000954813 -0.000796446 -0.003389540 -0.000333005 0.004152347 0.001750547 -0.000308945 0.005441523 -0.002006955 -0.000472175 -0.005378510 -0.007846774 0.000809553 0.004461367 -0.002539279 0.000040664 -0.004647321 -0.001581056 -0.001167230 0.004989759 0.006252897 0.000809182 0.000300892 0.002411800 -0.000941476 -0.004412306 0.008673302 -0.000502823 -0.004064366 0.007812400 -0.011223978 0.000247971 -0.000449738 -0.000341821 -0.001320344 -0.000583182 -0.000090711 0.001149071 0.000827075 -0.000112048 0.000876510 -0.000608053 -0.000399890 -0.000832543 -0.000830104 -0.000047784 0.001103489 -0.000197515 0.000084919 -0.000524321 -0.000964512 -0.000177616 0.000565062 0.000980683 -0.000137307 -0.001329062 0.001620314 0.000343412 -0.000014906 -0.001778436 -0.000875949 -0.000124633 -0.000258293 0.001751181 0.001818393 0.000013897 0.001721805 -0.001733763 0.015000333 0.004668217 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.04228634255 -1646.04229453739 -0.000008194833 -1646.04229456226 -0.000000024870 -1646.04229460898 -0.000000046724 -1646.04229461486 -0.000000005880 -1646.04229461554 -0.000000000681 -1646.04229461573 -0.000000000186 -1646.04229461575 -0.000000000025 -1646.04229461572 0.000000000038 -1646.04229461568 0.000000000035 -1646.04229462 10 1.640831327010e+03 -7.018063354663e+03 2.160000751318e+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) PT67430.500S Wed Nov 24 17:49:24 2021 -4.18949006e-01 4.70484222e-02 3.17794547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0422946 2.575E-9 1.295E-5 -5.2797844,2.1159171,3.1638673,-4.9157811,-9.7494964,-4.0383469 C01 [X(C14H12Cl2N2O1)] -0.3267017 -0.3285355 -0.2530922 -0.000004448 -0.000002010 0.000005591 0.000008981 0.000002007 0.000000769 0.000005342 -0.000057294 -0.000004379 0.000036783 0.000023490 0.000010248 0.000008316 0.000003029 0.000007009 0.000007047 0.000009080 -0.000003827 -0.000008132 -0.000006866 0.000000043 -0.000013488 0.000000923 0.000010643 -0.000012985 -0.000000358 -0.000003456 0.000017549 0.000011969 -0.000038706 -0.000001447 0.000000183 0.000009172 0.000001080 -0.000001913 -0.000007029 0.000000855 -0.000001414 0.000012854 0.000007208 -0.000003058 0.000021328 0.000019216 0.000001863 0.000009474 -0.000044036 -0.000003305 -0.000016148 -0.000001766 -0.000002443 -0.000016589 0.000006624 0.000002649 0.000015113 -0.000037778 0.000038227 -0.000003614 -0.000001291 -0.000001633 -0.000003631 -0.000002288 -0.000002237 0.000003420 0.000000634 -0.000000675 -0.000000170 -0.000000967 -0.000000373 -0.000001762 -0.000001258 0.000000338 -0.000000352 -0.000001109 0.000000883 -0.000005642 -0.000002705 -0.000001230 0.000002837 -0.000000130 -0.000000240 -0.000002754 0.000001215 -0.000001170 -0.000001622 -0.000002419 -0.000002712 0.000000118 0.000007186 -0.000002212 0.000006780 0.000008208 -0.000003497 -0.000005720 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 CONF31 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 CONF31 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/CONF31/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 1.7599 1.7554 1.3939 1.429 1.2761 1.3357 1.3358 1.5164 1.5069 1.0951 1.0968 1.4909 1.3962 1.3982 1.3951 1.3963 1.3918 1.3897 1.0835 1.3898 1.0851 1.0879 1.3898 1.081 1.3919 1.0819 1.3947 1.0837 1.0863 1.0901 1.0937 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.1846 112.752 117.3238 114.8573 107.6474 107.614 110.1812 110.3871 105.7085 118.8105 123.9975 117.1652 122.0445 120.118 117.8319 121.3757 121.2537 117.3667 120.0186 118.0242 121.9493 121.5417 118.8081 119.649 119.1532 120.036 120.8094 124.3198 115.9691 119.7111 118.4537 120.6128 120.9329 118.8584 120.9212 120.2199 119.0279 119.6096 121.3623 118.5644 121.1496 120.286 123.2719 116.2275 120.5005 105.2814 110.8571 110.8184 110.1074 110.0111 109.6911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 177.8036 179.4867 60.4433 -61.6049 179.402 1.3431 -0.0841 179.8864 0.1646 -179.95 9.4478 -172.361 132.5663 -49.2424 -113.9123 64.2789 79.5805 -99.6801 -42.1717 138.5677 -158.5519 22.1875 -103.6046 77.2785 78.3071 -100.8098 2.3663 -178.6813 -178.4975 0.4549 178.5494 -1.8532 -0.6041 178.9932 -179.3119 0.2627 -0.0237 179.5509 179.3053 -0.6642 0.0162 -179.9533 178.95 -0.7806 -0.0225 -179.7531 0.3176 -179.9407 -179.2764 0.4653 0.0976 -179.9173 -179.4736 0.5115 179.8734 -0.2831 -0.3969 179.4466 179.9817 0.139 0.2381 -179.6046 -0.1748 179.9445 179.84 -0.0407 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00171 0.00356 0.00452 0.01458 0.01507 0.01655 0.01686 0.01735 0.01750 0.01863 0.01985 0.02144 0.02406 0.02444 0.02467 0.02717 0.02770 0.02980 0.03010 0.03261 0.03435 0.03814 0.04335 0.04955 0.05927 0.08456 0.08476 0.08758 0.10955 0.11274 0.11631 0.11936 0.12259 0.12573 0.12962 0.12986 0.13227 0.15604 0.16013 0.16703 0.17566 0.17589 0.17956 0.18466 0.18477 0.18856 0.19479 0.19554 0.20675 0.21015 0.21980 0.22352 0.22977 0.25099 0.25741 0.27604 0.28137 0.30102 0.31190 0.31931 0.32177 0.32600 0.32933 0.33783 0.34136 0.34225 0.34493 0.34878 0.35445 0.35735 0.35788 0.36217 0.36491 0.36926 0.41633 0.41736 0.43224 0.43417 0.46349 0.46451 0.46870 0.47204 0.49809 0.50628 0.54572 0.72535 Angle between quadratic step and forces= 61.60 degrees. 1 2 0.00022904 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.32569 3.31726 2.63411 2.70040 2.41152 2.52419 2.52423 2.86558 2.84765 2.06945 2.07266 2.81743 2.63851 2.64213 2.63633 2.63854 2.63014 2.62619 2.04744 2.62642 2.05045 2.05574 2.62625 2.04281 2.63025 2.04450 2.63553 2.04799 2.05286 2.06008 2.06676 2.06670 1.90563 1.96789 2.04769 2.00464 1.87880 1.87822 1.92302 1.92662 1.84496 2.07363 2.16416 2.04492 2.13008 2.09645 2.05656 2.11841 2.11628 2.04844 2.09472 2.05991 2.12842 2.12130 2.07359 2.08827 2.07962 2.09502 2.10852 2.16979 2.02404 2.08935 2.06741 2.10509 2.11068 2.07447 2.11047 2.09823 2.07743 2.08758 2.11817 2.06934 2.11446 2.09939 2.15150 2.02855 2.10313 1.83751 1.93482 1.93415 1.92174 1.92006 1.91447 3.10326 3.13263 1.05494 -1.07521 3.13116 0.02344 -0.00147 3.13961 0.00287 -3.14072 0.16489 -3.00827 2.31372 -0.85944 -1.98815 1.12188 1.38894 -1.73975 -0.73603 2.41846 -2.76725 0.38725 -1.80824 1.34876 1.36672 -1.75946 0.04130 -3.11858 -3.11537 0.00794 3.11628 -0.03235 -0.01054 3.12402 -3.12958 0.00458 -0.00041 3.13375 3.12947 -0.01159 0.00028 -3.14078 3.12327 -0.01362 -0.00039 -3.13728 0.00554 -3.14056 -3.12896 0.00812 0.00170 -3.14015 -3.13240 0.00893 3.13938 -0.00494 -0.00693 3.13193 3.14127 0.00243 0.00415 -3.13469 -0.00305 3.14062 3.13880 -0.00071 -0.00001 -0.00001 0.00003 -0.00004 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00007 0.00016 -0.00016 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00001 0.00002 0.00003 0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00006 0.00001 0.00005 0.00000 0.00000 0.00002 0.00004 0.00004 -0.00001 -0.00008 -0.00001 0.00002 -0.00004 -0.00004 0.00001 0.00002 0.00003 -0.00001 0.00008 -0.00007 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00004 0.00004 -0.00008 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00010 -0.00006 -0.00003 0.00003 -0.00001 -0.00002 0.00004 0.00004 -0.00008 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00007 0.00008 -0.00005 -0.00005 -0.00006 -0.00000 -0.00021 -0.00019 -0.00022 0.00008 0.00007 -0.00002 0.00001 0.00001 0.00002 -0.00020 -0.00019 -0.00020 -0.00019 -0.00021 -0.00020 0.00009 0.00009 0.00012 0.00012 0.00007 0.00007 -0.00003 0.00003 -0.00003 0.00003 0.00008 0.00006 0.00002 -0.00000 -0.00006 -0.00008 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 3.32562 3.31718 2.63427 2.70024 2.41154 2.52421 2.52423 2.86561 2.84764 2.06946 2.07267 2.81747 2.63854 2.64214 2.63635 2.63857 2.63016 2.62619 2.04744 2.62643 2.05045 2.05574 2.62627 2.04284 2.63031 2.04451 2.63557 2.04799 2.05286 2.06010 2.06679 2.06674 1.90562 1.96781 2.04768 2.00466 1.87876 1.87818 1.92304 1.92664 1.84499 2.07362 2.16424 2.04485 2.13007 2.09643 2.05659 2.11840 2.11628 2.04844 2.09476 2.05995 2.12833 2.12130 2.07359 2.08828 2.07962 2.09502 2.10852 2.16979 2.02405 2.08934 2.06750 2.10503 2.11064 2.07450 2.11047 2.09821 2.07747 2.08762 2.11810 2.06933 2.11446 2.09940 2.15151 2.02856 2.10311 1.83751 1.93489 1.93422 1.92169 1.92000 1.91442 3.10325 3.13243 1.05475 -1.07543 3.13124 0.02352 -0.00148 3.13962 0.00288 -3.14070 0.16470 -3.00846 2.31352 -0.85963 -1.98836 1.12168 1.38903 -1.73965 -0.73591 2.41859 -2.76718 0.38732 -1.80827 1.34880 1.36668 -1.75944 0.04138 -3.11852 -3.11535 0.00794 3.11622 -0.03243 -0.01054 3.12400 -3.12959 0.00459 -0.00042 3.13376 3.12948 -0.01161 0.00030 -3.14079 3.12325 -0.01364 -0.00038 -3.13727 0.00554 -3.14057 -3.12895 0.00813 0.00171 -3.14014 -3.13241 0.00892 3.13937 -0.00496 -0.00694 3.13192 3.14129 0.00244 0.00418 -3.13467 -0.00306 3.14061 3.13879 -0.00073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.000734 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.543582e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 1.7599 1.7554 1.3939 1.429 1.2761 1.3357 1.3358 1.5164 1.5069 1.0951 1.0968 1.4909 1.3962 1.3982 1.3951 1.3963 1.3918 1.3897 1.0835 1.3898 1.0851 1.0879 1.3898 1.081 1.3919 1.0819 1.3947 1.0837 1.0863 1.0901 1.0937 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.1846 112.752 117.3238 114.8573 107.6474 107.614 110.1812 110.3871 105.7085 118.8105 123.9975 117.1652 122.0445 120.118 117.8319 121.3757 121.2537 117.3667 120.0186 118.0242 121.9493 121.5417 118.8081 119.649 119.1532 120.036 120.8094 124.3198 115.9691 119.7111 118.4537 120.6128 120.9329 118.8584 120.9212 120.2199 119.0279 119.6096 121.3623 118.5644 121.1496 120.286 123.2719 116.2275 120.5005 105.2814 110.8571 110.8184 110.1074 110.0111 109.6911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 177.8036 179.4867 60.4433 -61.6049 179.402 1.3431 -0.0841 179.8864 0.1646 -179.95 9.4478 -172.361 132.5663 -49.2424 -113.9123 64.2789 79.5805 -99.6801 -42.1717 138.5677 -158.5519 22.1875 -103.6046 77.2785 78.3071 -100.8098 2.3663 -178.6813 -178.4975 0.4549 178.5494 -1.8532 -0.6041 178.9932 -179.3119 0.2627 -0.0237 179.5509 179.3053 -0.6642 0.0162 -179.9533 178.95 -0.7806 -0.0225 -179.7531 0.3176 -179.9407 -179.2764 0.4653 0.0976 -179.9173 -179.4736 0.5115 179.8734 -0.2831 -0.3969 179.4466 179.9817 0.139 0.2381 -179.6046 -0.1748 179.9445 179.84 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1571.2202665936 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 -0.0312848738 0.000000 5.412423 0.000000 4.088709 6.414667 0.000000 3.788577 6.846507 1.393913 0.000000 6.828527 10.525865 5.743553 4.455796 0.000000 3.521436 6.849790 3.649055 2.406880 3.782929 0.000000 3.079257 6.039040 2.224268 1.276123 4.658769 1.516398 0.000000 2.739572 4.548455 2.649492 2.445206 6.083061 2.566457 1.490920 0.000000 4.458503 8.318730 4.174819 2.783488 2.415946 1.506911 2.547813 3.903348 0.000000 1.759882 4.005860 3.503168 3.432748 6.993942 3.335225 2.526123 1.396237 4.646846 0.000000 4.024826 4.013773 3.143658 3.234735 6.772423 3.495275 2.503925 1.398154 4.834328 2.393147 0.000000 4.397302 8.989491 4.616172 3.335850 2.793960 2.531031 3.310575 4.627325 1.395084 5.077123 5.767856 0.000000 5.805069 9.224197 4.846018 3.501305 1.335742 2.530527 3.478502 4.840315 1.396255 5.791985 5.498705 2.384663 0.000000 2.708506 2.716701 4.515606 4.686961 8.317492 4.595979 3.811095 2.437882 5.979844 1.391809 2.786076 6.447038 7.078289 0.000000 4.536987 2.726391 4.236373 4.538425 8.125722 4.710006 3.791507 2.432909 6.124346 2.777503 1.389722 7.007406 6.832902 2.425320 0.000000 4.000177 1.755417 4.802145 5.116863 8.798601 5.143790 4.283673 2.793046 6.593923 2.389918 2.394954 7.280049 7.509308 1.389754 1.391869 0.000000 5.696456 10.359313 5.564274 4.335933 2.402792 3.796347 4.552343 5.941632 2.401464 6.440941 7.024384 1.389843 2.714104 7.818534 8.308665 8.639204 0.000000 6.759882 11.015869 6.032175 4.776052 1.335765 4.242341 5.067137 6.522819 2.736314 7.245674 7.413748 2.393822 2.281769 8.617390 8.757500 9.275938 1.394661 0.000000 5.216698 7.670577 1.428989 2.300896 5.949254 4.706781 3.454884 4.075156 4.851076 4.864779 4.495189 5.098940 5.323074 5.853983 5.544768 6.133252 5.753568 6.121382 0.000000 2.910266 6.608087 4.271065 3.160091 4.491289 1.095105 2.122635 2.727148 2.146779 3.029470 3.818759 2.734612 3.335944 4.229910 4.829320 4.979733 4.078692 4.755527 5.406220 0.000000 4.298598 6.771796 4.201282 3.059160 3.979891 1.096807 2.123447 2.836283 2.150651 3.761645 3.363230 3.405173 2.653122 4.838076 4.525516 5.134784 4.535466 4.716869 5.299874 1.747177 0.000000 4.880596 4.869748 3.149442 3.184021 6.402824 3.600233 2.690211 2.142116 4.769847 3.374272 1.083461 5.850002 5.168725 3.869477 2.143576 3.378609 6.994969 7.186117 4.339168 4.185078 3.292006 0.000000 3.595265 8.562693 4.573618 3.450079 3.878991 2.744824 3.311106 4.418964 2.153828 4.578962 5.703941 1.085050 3.377275 5.916893 6.832648 6.904807 2.157266 3.387721 5.146184 2.599266 3.761189 5.978844 0.000000 6.221778 8.994619 4.983985 3.734028 2.059176 2.738892 3.604815 4.807690 2.153737 5.906520 5.199495 3.377636 1.087853 7.091616 6.501936 7.327655 3.801577 3.250828 5.542813 3.643979 2.431921 4.712757 4.288595 0.000000 2.838470 2.862473 5.347702 5.529355 9.076776 5.362510 4.678627 3.414975 6.688187 2.153616 3.867061 6.995394 7.872789 1.081010 3.406513 2.155111 8.357354 9.267864 6.620676 4.833259 5.682721 4.950432 6.333932 7.968443 0.000000 5.618737 2.865421 4.935432 5.315014 8.774111 5.543087 4.658842 3.414663 6.925228 3.859378 2.155702 7.901741 7.488804 3.402212 1.081901 2.150272 9.166786 9.508167 6.140668 5.749402 5.214179 2.481687 7.805967 7.030795 4.296419 0.000000 6.049865 11.006190 6.195077 5.076700 3.371017 4.686549 5.346710 6.677934 3.394380 7.022583 7.844470 2.159735 3.797085 8.385406 9.090700 9.312027 1.083748 2.155017 6.274461 4.822606 5.505354 7.891740 2.506201 4.884120 8.823402 9.994189 0.000000 7.764533 12.092622 6.934358 5.740259 2.060810 5.327743 6.119609 7.586435 3.822256 8.307467 8.461386 3.386196 3.251263 9.684742 9.815460 10.349589 2.159422 1.086325 6.868931 5.827379 5.772600 8.193650 4.299736 4.114150 10.322167 10.549420 2.492573 0.000000 5.679006 7.547559 2.012854 3.214914 7.029271 5.599204 4.228196 4.537201 5.882852 5.208347 4.777860 6.129826 6.378955 5.995316 5.619274 6.164236 6.811921 7.206729 1.090147 6.237564 6.147780 4.668968 6.090635 6.537706 6.718042 6.123818 7.287292 7.937410 0.000000 6.009693 8.297925 2.085910 2.575354 5.531653 4.857024 3.776991 4.568274 4.832380 5.561599 4.825424 5.224584 5.011054 6.582179 5.962646 6.738542 5.727537 5.842575 1.093681 5.713870 5.309894 4.425592 5.490426 5.124621 7.430395 6.447993 6.336074 6.521630 1.790062 0.000000 5.125716 8.280959 2.085416 2.584024 5.810785 4.852969 3.761671 4.543397 4.772112 5.148742 5.220111 4.716875 5.338179 6.231144 6.289428 6.720010 5.239906 5.743597 1.093652 5.455214 5.613710 5.179453 4.681351 5.761732 6.886022 6.988954 5.602334 6.424994 1.788987 1.788371 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6434106 0.1469847 0.1414103 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.72D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.77D-07 NBFU= 503 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 514 514 514 514 514 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04229461567 -1646.04229462 1 1.640831326840e+03 -7.018063356718e+03 2.160000753542e+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. 9575 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 78.58% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.38D-14 1.04D-09 XBig12= 2.80D+02 6.00D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.38D-14 1.04D-09 XBig12= 5.84D+01 9.11D-01. 93 vectors produced by pass 2 Test12= 3.38D-14 1.04D-09 XBig12= 4.59D-01 5.25D-02. 93 vectors produced by pass 3 Test12= 3.38D-14 1.04D-09 XBig12= 2.78D-03 4.08D-03. 93 vectors produced by pass 4 Test12= 3.38D-14 1.04D-09 XBig12= 8.82D-06 2.85D-04. 89 vectors produced by pass 5 Test12= 3.38D-14 1.04D-09 XBig12= 1.79D-08 1.34D-05. 47 vectors produced by pass 6 Test12= 3.38D-14 1.04D-09 XBig12= 2.96D-11 3.66D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.04D-09 XBig12= 3.56D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 604 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.763 4.744 172.892 16.478 -19.851 170.828 380.509 12.796 278.713 26.135 -52.446 287.271 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48794.600S Wed Nov 24 18:24:42 2021 -4.18948928e-01 4.70481799e-02 3.17794842e-01 2.83763053e+02 4.74357527e+00 1.72892377e+02 1.64775237e+01 -1.98513302e+01 1.70827843e+02 -5.7227 -2.3240 -1.3225 -0.0007 0.0014 0.0014 15.8149 22.4851 28.8099 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 15.8112 22.4600 28.8086 37.7753 65.1648 87.7757 127.7569 136.0676 148.8987 169.3677 171.7058 199.9869 232.1742 306.8446 310.4140 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0.111408e+01 0.046918 0.108032 24 0.107381e+01 0.030928 0.071215 25 0.105914e+01 0.024954 0.057458 26 0.105348e+01 0.022624 0.052095 0.100000e+01 0.000000 0.000000 0.198174e+09 8.297047 19.104657 0.750494e+07 6.875347 15.831072 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0422946 2.777E-9 1.295E-5 0.2311907 0.2488353 -1645.7934593 -1645.7925152 -1645.8607504 -5.2797937,2.1159213,3.1638724,-4.9157849,-9.7494954,-4.0383468 C01 [X(C14H12Cl2N2O1)] -0.3267016 -0.3285355 -0.2530925 -0.307365 -0.0974528 0.2756268 -0.1134168 -0.0929955 0.1158956 0.2858325 0.1333556 -0.5220654 -0.9483444 -0.1071212 -0.0440796 -0.1167746 -0.0705257 -0.0002282 -0.0787393 -0.0044211 -0.0847064 -0.3731784 -0.2939419 -0.0117997 0.4534772 -1.4935798 0.1074068 -0.0075901 -0.0328415 -0.2091704 -0.5518016 0.453322 -0.086772 -0.2505597 0.6779029 -0.0589344 -0.1022865 0.061512 -0.1473707 -0.4731111 -0.0703237 -0.0365132 -0.0348795 -0.2981643 -0.0291319 -0.0724683 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AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 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/CONF31/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 CONF31 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 1571.2202665936 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 -0.0312848738 0.000000 5.412423 0.000000 4.088709 6.414667 0.000000 3.788577 6.846507 1.393913 0.000000 6.828527 10.525865 5.743553 4.455796 0.000000 3.521436 6.849790 3.649055 2.406880 3.782929 0.000000 3.079257 6.039040 2.224268 1.276123 4.658769 1.516398 0.000000 2.739572 4.548455 2.649492 2.445206 6.083061 2.566457 1.490920 0.000000 4.458503 8.318730 4.174819 2.783488 2.415946 1.506911 2.547813 3.903348 0.000000 1.759882 4.005860 3.503168 3.432748 6.993942 3.335225 2.526123 1.396237 4.646846 0.000000 4.024826 4.013773 3.143658 3.234735 6.772423 3.495275 2.503925 1.398154 4.834328 2.393147 0.000000 4.397302 8.989491 4.616172 3.335850 2.793960 2.531031 3.310575 4.627325 1.395084 5.077123 5.767856 0.000000 5.805069 9.224197 4.846018 3.501305 1.335742 2.530527 3.478502 4.840315 1.396255 5.791985 5.498705 2.384663 0.000000 2.708506 2.716701 4.515606 4.686961 8.317492 4.595979 3.811095 2.437882 5.979844 1.391809 2.786076 6.447038 7.078289 0.000000 4.536987 2.726391 4.236373 4.538425 8.125722 4.710006 3.791507 2.432909 6.124346 2.777503 1.389722 7.007406 6.832902 2.425320 0.000000 4.000177 1.755417 4.802145 5.116863 8.798601 5.143790 4.283673 2.793046 6.593923 2.389918 2.394954 7.280049 7.509308 1.389754 1.391869 0.000000 5.696456 10.359313 5.564274 4.335933 2.402792 3.796347 4.552343 5.941632 2.401464 6.440941 7.024384 1.389843 2.714104 7.818534 8.308665 8.639204 0.000000 6.759882 11.015869 6.032175 4.776052 1.335765 4.242341 5.067137 6.522819 2.736314 7.245674 7.413748 2.393822 2.281769 8.617390 8.757500 9.275938 1.394661 0.000000 5.216698 7.670577 1.428989 2.300896 5.949254 4.706781 3.454884 4.075156 4.851076 4.864779 4.495189 5.098940 5.323074 5.853983 5.544768 6.133252 5.753568 6.121382 0.000000 2.910266 6.608087 4.271065 3.160091 4.491289 1.095105 2.122635 2.727148 2.146779 3.029470 3.818759 2.734612 3.335944 4.229910 4.829320 4.979733 4.078692 4.755527 5.406220 0.000000 4.298598 6.771796 4.201282 3.059160 3.979891 1.096807 2.123447 2.836283 2.150651 3.761645 3.363230 3.405173 2.653122 4.838076 4.525516 5.134784 4.535466 4.716869 5.299874 1.747177 0.000000 4.880596 4.869748 3.149442 3.184021 6.402824 3.600233 2.690211 2.142116 4.769847 3.374272 1.083461 5.850002 5.168725 3.869477 2.143576 3.378609 6.994969 7.186117 4.339168 4.185078 3.292006 0.000000 3.595265 8.562693 4.573618 3.450079 3.878991 2.744824 3.311106 4.418964 2.153828 4.578962 5.703941 1.085050 3.377275 5.916893 6.832648 6.904807 2.157266 3.387721 5.146184 2.599266 3.761189 5.978844 0.000000 6.221778 8.994619 4.983985 3.734028 2.059176 2.738892 3.604815 4.807690 2.153737 5.906520 5.199495 3.377636 1.087853 7.091616 6.501936 7.327655 3.801577 3.250828 5.542813 3.643979 2.431921 4.712757 4.288595 0.000000 2.838470 2.862473 5.347702 5.529355 9.076776 5.362510 4.678627 3.414975 6.688187 2.153616 3.867061 6.995394 7.872789 1.081010 3.406513 2.155111 8.357354 9.267864 6.620676 4.833259 5.682721 4.950432 6.333932 7.968443 0.000000 5.618737 2.865421 4.935432 5.315014 8.774111 5.543087 4.658842 3.414663 6.925228 3.859378 2.155702 7.901741 7.488804 3.402212 1.081901 2.150272 9.166786 9.508167 6.140668 5.749402 5.214179 2.481687 7.805967 7.030795 4.296419 0.000000 6.049865 11.006190 6.195077 5.076700 3.371017 4.686549 5.346710 6.677934 3.394380 7.022583 7.844470 2.159735 3.797085 8.385406 9.090700 9.312027 1.083748 2.155017 6.274461 4.822606 5.505354 7.891740 2.506201 4.884120 8.823402 9.994189 0.000000 7.764533 12.092622 6.934358 5.740259 2.060810 5.327743 6.119609 7.586435 3.822256 8.307467 8.461386 3.386196 3.251263 9.684742 9.815460 10.349589 2.159422 1.086325 6.868931 5.827379 5.772600 8.193650 4.299736 4.114150 10.322167 10.549420 2.492573 0.000000 5.679006 7.547559 2.012854 3.214914 7.029271 5.599204 4.228196 4.537201 5.882852 5.208347 4.777860 6.129826 6.378955 5.995316 5.619274 6.164236 6.811921 7.206729 1.090147 6.237564 6.147780 4.668968 6.090635 6.537706 6.718042 6.123818 7.287292 7.937410 0.000000 6.009693 8.297925 2.085910 2.575354 5.531653 4.857024 3.776991 4.568274 4.832380 5.561599 4.825424 5.224584 5.011054 6.582179 5.962646 6.738542 5.727537 5.842575 1.093681 5.713870 5.309894 4.425592 5.490426 5.124621 7.430395 6.447993 6.336074 6.521630 1.790062 0.000000 5.125716 8.280959 2.085416 2.584024 5.810785 4.852969 3.761671 4.543397 4.772112 5.148742 5.220111 4.716875 5.338179 6.231144 6.289428 6.720010 5.239906 5.743597 1.093652 5.455214 5.613710 5.179453 4.681351 5.761732 6.886022 6.988954 5.602334 6.424994 1.788987 1.788371 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6434106 0.1469847 0.1414103 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.72D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.77D-07 NBFU= 503 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 514 514 514 514 514 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04229461587 -1646.04229462 1 1.640831327145e+03 -7.018063355209e+03 2.160000751728e+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. PT590.500S Wed Nov 24 18:25:09 2021 GINC-CIBELES2-305 PAULAPLA 24-Nov-2021 0 Wavefunction pyrifenox_Z CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0422946 RMSD=4.747e-09 Dipole=-0.3267016,-0.3285356,-0.2530919 Quadrupole=-5.2797751,2.115913,3.163862,-4.915777,-9.749497,-4.038347 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5779073692 0.2456489269 -2.4263990558 0 -5.3730363688 -0.8586786556 -0.1721757341 0 0.8540712529 -2.2570849133 0.4724462618 0 1.4355843319 -0.9917922521 0.5346656687 0 4.6085041635 1.9155935611 1.6895693296 0 1.0665304047 1.3857796371 0.4712617911 0 0.5832492523 -0.0502454635 0.4101454411 0 -0.882527988 -0.2688025482 0.2471382279 0 2.5642259804 1.5513489994 0.4546417513 0 -1.5187596133 -0.1339127432 -0.9883746317 0 -1.6694406811 -0.6023957861 1.3536272215 0 3.2904523633 1.473551228 -0.7339713069 0 3.2815809703 1.7736962726 1.6317103066 0 -2.8914999552 -0.3120458839 -1.1332353873 0 -3.0426974989 -0.7835292972 1.2410054345 0 -3.6398939041 -0.6339042642 -0.0073007194 0 4.6720960357 1.6189015648 -0.6939868812 0 5.2843248241 1.8362525985 0.5401178536 0 1.8777102145 -3.2495617625 0.5681605538 0 0.6176450041 1.9232526542 -0.3706878054 0 0.6418202014 1.8407492394 1.3743727543 0 -1.1895722165 -0.7272908711 2.3169622331 0 2.7774076159 1.2946782175 -1.6731859155 0 2.7535719826 1.8402451606 2.5804995224 0 -3.361232795 -0.2062176486 -2.1010861121 0 -3.6421814761 -1.0406412301 2.1041516299 0 5.2677895516 1.5655193773 -1.5977618299 0 6.3621962954 1.9533237799 0.6078681316 0 1.3560359817 -4.2056995647 0.5225778471 0 2.4185721611 -3.1610957352 1.5146176223 0 2.5794439554 -3.1659362947 -0.2664964099 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/CONF31/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 CONF31 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 1571.2202665936 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 -0.0312848738 0.000000 5.412423 0.000000 4.088709 6.414667 0.000000 3.788577 6.846507 1.393913 0.000000 6.828527 10.525865 5.743553 4.455796 0.000000 3.521436 6.849790 3.649055 2.406880 3.782929 0.000000 3.079257 6.039040 2.224268 1.276123 4.658769 1.516398 0.000000 2.739572 4.548455 2.649492 2.445206 6.083061 2.566457 1.490920 0.000000 4.458503 8.318730 4.174819 2.783488 2.415946 1.506911 2.547813 3.903348 0.000000 1.759882 4.005860 3.503168 3.432748 6.993942 3.335225 2.526123 1.396237 4.646846 0.000000 4.024826 4.013773 3.143658 3.234735 6.772423 3.495275 2.503925 1.398154 4.834328 2.393147 0.000000 4.397302 8.989491 4.616172 3.335850 2.793960 2.531031 3.310575 4.627325 1.395084 5.077123 5.767856 0.000000 5.805069 9.224197 4.846018 3.501305 1.335742 2.530527 3.478502 4.840315 1.396255 5.791985 5.498705 2.384663 0.000000 2.708506 2.716701 4.515606 4.686961 8.317492 4.595979 3.811095 2.437882 5.979844 1.391809 2.786076 6.447038 7.078289 0.000000 4.536987 2.726391 4.236373 4.538425 8.125722 4.710006 3.791507 2.432909 6.124346 2.777503 1.389722 7.007406 6.832902 2.425320 0.000000 4.000177 1.755417 4.802145 5.116863 8.798601 5.143790 4.283673 2.793046 6.593923 2.389918 2.394954 7.280049 7.509308 1.389754 1.391869 0.000000 5.696456 10.359313 5.564274 4.335933 2.402792 3.796347 4.552343 5.941632 2.401464 6.440941 7.024384 1.389843 2.714104 7.818534 8.308665 8.639204 0.000000 6.759882 11.015869 6.032175 4.776052 1.335765 4.242341 5.067137 6.522819 2.736314 7.245674 7.413748 2.393822 2.281769 8.617390 8.757500 9.275938 1.394661 0.000000 5.216698 7.670577 1.428989 2.300896 5.949254 4.706781 3.454884 4.075156 4.851076 4.864779 4.495189 5.098940 5.323074 5.853983 5.544768 6.133252 5.753568 6.121382 0.000000 2.910266 6.608087 4.271065 3.160091 4.491289 1.095105 2.122635 2.727148 2.146779 3.029470 3.818759 2.734612 3.335944 4.229910 4.829320 4.979733 4.078692 4.755527 5.406220 0.000000 4.298598 6.771796 4.201282 3.059160 3.979891 1.096807 2.123447 2.836283 2.150651 3.761645 3.363230 3.405173 2.653122 4.838076 4.525516 5.134784 4.535466 4.716869 5.299874 1.747177 0.000000 4.880596 4.869748 3.149442 3.184021 6.402824 3.600233 2.690211 2.142116 4.769847 3.374272 1.083461 5.850002 5.168725 3.869477 2.143576 3.378609 6.994969 7.186117 4.339168 4.185078 3.292006 0.000000 3.595265 8.562693 4.573618 3.450079 3.878991 2.744824 3.311106 4.418964 2.153828 4.578962 5.703941 1.085050 3.377275 5.916893 6.832648 6.904807 2.157266 3.387721 5.146184 2.599266 3.761189 5.978844 0.000000 6.221778 8.994619 4.983985 3.734028 2.059176 2.738892 3.604815 4.807690 2.153737 5.906520 5.199495 3.377636 1.087853 7.091616 6.501936 7.327655 3.801577 3.250828 5.542813 3.643979 2.431921 4.712757 4.288595 0.000000 2.838470 2.862473 5.347702 5.529355 9.076776 5.362510 4.678627 3.414975 6.688187 2.153616 3.867061 6.995394 7.872789 1.081010 3.406513 2.155111 8.357354 9.267864 6.620676 4.833259 5.682721 4.950432 6.333932 7.968443 0.000000 5.618737 2.865421 4.935432 5.315014 8.774111 5.543087 4.658842 3.414663 6.925228 3.859378 2.155702 7.901741 7.488804 3.402212 1.081901 2.150272 9.166786 9.508167 6.140668 5.749402 5.214179 2.481687 7.805967 7.030795 4.296419 0.000000 6.049865 11.006190 6.195077 5.076700 3.371017 4.686549 5.346710 6.677934 3.394380 7.022583 7.844470 2.159735 3.797085 8.385406 9.090700 9.312027 1.083748 2.155017 6.274461 4.822606 5.505354 7.891740 2.506201 4.884120 8.823402 9.994189 0.000000 7.764533 12.092622 6.934358 5.740259 2.060810 5.327743 6.119609 7.586435 3.822256 8.307467 8.461386 3.386196 3.251263 9.684742 9.815460 10.349589 2.159422 1.086325 6.868931 5.827379 5.772600 8.193650 4.299736 4.114150 10.322167 10.549420 2.492573 0.000000 5.679006 7.547559 2.012854 3.214914 7.029271 5.599204 4.228196 4.537201 5.882852 5.208347 4.777860 6.129826 6.378955 5.995316 5.619274 6.164236 6.811921 7.206729 1.090147 6.237564 6.147780 4.668968 6.090635 6.537706 6.718042 6.123818 7.287292 7.937410 0.000000 6.009693 8.297925 2.085910 2.575354 5.531653 4.857024 3.776991 4.568274 4.832380 5.561599 4.825424 5.224584 5.011054 6.582179 5.962646 6.738542 5.727537 5.842575 1.093681 5.713870 5.309894 4.425592 5.490426 5.124621 7.430395 6.447993 6.336074 6.521630 1.790062 0.000000 5.125716 8.280959 2.085416 2.584024 5.810785 4.852969 3.761671 4.543397 4.772112 5.148742 5.220111 4.716875 5.338179 6.231144 6.289428 6.720010 5.239906 5.743597 1.093652 5.455214 5.613710 5.179453 4.681351 5.761732 6.886022 6.988954 5.602334 6.424994 1.788987 1.788371 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6434106 0.1469847 0.1414103 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 2.72D-06 NBF= 506 NBsUse= 503 1.00D-06 EigRej= 9.77D-07 NBFU= 503 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 514 514 514 514 514 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04229461587 -1646.04229462 1 1.640831327145e+03 -7.018063355209e+03 2.160000751728e+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 4.7785 259.46 0.0045 0.000 74 79 0.24404 75 77 0.16151 75 79 0.50234 76 77 -0.13576 76 79 -0.35571 -1645.86668759 2 Singlet-A 4.9222 251.89 0.0095 0.000 72 77 0.27202 72 78 -0.17995 73 77 -0.22893 73 78 -0.14682 75 77 0.12323 75 78 0.14263 76 77 0.24259 76 78 0.45393 3 Singlet-A 4.9503 250.46 0.0287 0.000 73 77 0.16138 74 77 0.47631 76 77 0.46770 76 78 -0.10532 4 Singlet-A 5.0587 245.09 0.0004 0.000 74 77 -0.18473 74 80 0.20444 75 77 -0.26583 75 79 0.10062 75 80 0.41946 75 81 0.12070 76 77 0.11894 76 80 -0.29953 5 Singlet-A 5.1482 240.83 0.0309 0.000 72 77 -0.11530 72 78 0.17389 73 77 0.10833 73 78 0.21320 74 77 0.12921 74 78 0.49909 75 77 -0.15197 76 77 -0.11790 76 78 0.29132 6 Singlet-A 5.2050 238.20 0.0950 0.000 73 77 0.13267 73 78 0.10677 74 77 -0.33585 74 78 0.22523 75 77 0.39951 75 78 -0.15060 76 77 0.24046 7 Singlet-A 5.3411 232.13 0.0183 0.000 70 80 -0.14919 71 80 -0.17826 73 79 0.18260 74 79 -0.25161 75 79 0.32487 75 80 0.10025 76 77 -0.12242 76 79 0.35503 8 Singlet-A 5.3620 231.23 0.0261 0.000 71 77 -0.10276 74 77 0.23767 74 80 0.14540 75 77 0.39467 75 78 0.12326 75 79 -0.24460 75 80 0.22321 76 77 -0.25395 76 80 -0.16744 9 Singlet-A 5.4162 228.91 0.0006 0.000 73 77 0.10818 73 78 0.12805 75 78 0.62891 75 80 -0.11190 76 78 -0.12444 10 Singlet-A 5.4501 227.49 0.0188 0.000 73 77 -0.26963 74 78 0.22608 74 79 0.39961 76 78 -0.21074 76 79 0.35517 PT22804.200S Wed Nov 24 18:41:39 2021 GINC-CIBELES2-305 PAULAPLA 24-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0422946 RMSD=4.834e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5779073692 0.2456489269 -2.4263990558 0 -5.3730363688 -0.8586786556 -0.1721757341 0 0.8540712529 -2.2570849133 0.4724462618 0 1.4355843319 -0.9917922521 0.5346656687 0 4.6085041635 1.9155935611 1.6895693296 0 1.0665304047 1.3857796371 0.4712617911 0 0.5832492523 -0.0502454635 0.4101454411 0 -0.882527988 -0.2688025482 0.2471382279 0 2.5642259804 1.5513489994 0.4546417513 0 -1.5187596133 -0.1339127432 -0.9883746317 0 -1.6694406811 -0.6023957861 1.3536272215 0 3.2904523633 1.473551228 -0.7339713069 0 3.2815809703 1.7736962726 1.6317103066 0 -2.8914999552 -0.3120458839 -1.1332353873 0 -3.0426974989 -0.7835292972 1.2410054345 0 -3.6398939041 -0.6339042642 -0.0073007194 0 4.6720960357 1.6189015648 -0.6939868812 0 5.2843248241 1.8362525985 0.5401178536 0 1.8777102145 -3.2495617625 0.5681605538 0 0.6176450041 1.9232526542 -0.3706878054 0 0.6418202014 1.8407492394 1.3743727543 0 -1.1895722165 -0.7272908711 2.3169622331 0 2.7774076159 1.2946782175 -1.6731859155 0 2.7535719826 1.8402451606 2.5804995224 0 -3.361232795 -0.2062176486 -2.1010861121 0 -3.6421814761 -1.0406412301 2.1041516299 0 5.2677895516 1.5655193773 -1.5977618299 0 6.3621962954 1.9533237799 0.6078681316 0 1.3560359817 -4.2056995647 0.5225778471 0 2.4185721611 -3.1610957352 1.5146176223 0 2.5794439554 -3.1659362947 -0.2664964099 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/CONF31/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 CONF31 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 1571.2202665936 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 -0.0312848738 0.000000 5.412423 0.000000 4.088709 6.414667 0.000000 3.788577 6.846507 1.393913 0.000000 6.828527 10.525865 5.743553 4.455796 0.000000 3.521436 6.849790 3.649055 2.406880 3.782929 0.000000 3.079257 6.039040 2.224268 1.276123 4.658769 1.516398 0.000000 2.739572 4.548455 2.649492 2.445206 6.083061 2.566457 1.490920 0.000000 4.458503 8.318730 4.174819 2.783488 2.415946 1.506911 2.547813 3.903348 0.000000 1.759882 4.005860 3.503168 3.432748 6.993942 3.335225 2.526123 1.396237 4.646846 0.000000 4.024826 4.013773 3.143658 3.234735 6.772423 3.495275 2.503925 1.398154 4.834328 2.393147 0.000000 4.397302 8.989491 4.616172 3.335850 2.793960 2.531031 3.310575 4.627325 1.395084 5.077123 5.767856 0.000000 5.805069 9.224197 4.846018 3.501305 1.335742 2.530527 3.478502 4.840315 1.396255 5.791985 5.498705 2.384663 0.000000 2.708506 2.716701 4.515606 4.686961 8.317492 4.595979 3.811095 2.437882 5.979844 1.391809 2.786076 6.447038 7.078289 0.000000 4.536987 2.726391 4.236373 4.538425 8.125722 4.710006 3.791507 2.432909 6.124346 2.777503 1.389722 7.007406 6.832902 2.425320 0.000000 4.000177 1.755417 4.802145 5.116863 8.798601 5.143790 4.283673 2.793046 6.593923 2.389918 2.394954 7.280049 7.509308 1.389754 1.391869 0.000000 5.696456 10.359313 5.564274 4.335933 2.402792 3.796347 4.552343 5.941632 2.401464 6.440941 7.024384 1.389843 2.714104 7.818534 8.308665 8.639204 0.000000 6.759882 11.015869 6.032175 4.776052 1.335765 4.242341 5.067137 6.522819 2.736314 7.245674 7.413748 2.393822 2.281769 8.617390 8.757500 9.275938 1.394661 0.000000 5.216698 7.670577 1.428989 2.300896 5.949254 4.706781 3.454884 4.075156 4.851076 4.864779 4.495189 5.098940 5.323074 5.853983 5.544768 6.133252 5.753568 6.121382 0.000000 2.910266 6.608087 4.271065 3.160091 4.491289 1.095105 2.122635 2.727148 2.146779 3.029470 3.818759 2.734612 3.335944 4.229910 4.829320 4.979733 4.078692 4.755527 5.406220 0.000000 4.298598 6.771796 4.201282 3.059160 3.979891 1.096807 2.123447 2.836283 2.150651 3.761645 3.363230 3.405173 2.653122 4.838076 4.525516 5.134784 4.535466 4.716869 5.299874 1.747177 0.000000 4.880596 4.869748 3.149442 3.184021 6.402824 3.600233 2.690211 2.142116 4.769847 3.374272 1.083461 5.850002 5.168725 3.869477 2.143576 3.378609 6.994969 7.186117 4.339168 4.185078 3.292006 0.000000 3.595265 8.562693 4.573618 3.450079 3.878991 2.744824 3.311106 4.418964 2.153828 4.578962 5.703941 1.085050 3.377275 5.916893 6.832648 6.904807 2.157266 3.387721 5.146184 2.599266 3.761189 5.978844 0.000000 6.221778 8.994619 4.983985 3.734028 2.059176 2.738892 3.604815 4.807690 2.153737 5.906520 5.199495 3.377636 1.087853 7.091616 6.501936 7.327655 3.801577 3.250828 5.542813 3.643979 2.431921 4.712757 4.288595 0.000000 2.838470 2.862473 5.347702 5.529355 9.076776 5.362510 4.678627 3.414975 6.688187 2.153616 3.867061 6.995394 7.872789 1.081010 3.406513 2.155111 8.357354 9.267864 6.620676 4.833259 5.682721 4.950432 6.333932 7.968443 0.000000 5.618737 2.865421 4.935432 5.315014 8.774111 5.543087 4.658842 3.414663 6.925228 3.859378 2.155702 7.901741 7.488804 3.402212 1.081901 2.150272 9.166786 9.508167 6.140668 5.749402 5.214179 2.481687 7.805967 7.030795 4.296419 0.000000 6.049865 11.006190 6.195077 5.076700 3.371017 4.686549 5.346710 6.677934 3.394380 7.022583 7.844470 2.159735 3.797085 8.385406 9.090700 9.312027 1.083748 2.155017 6.274461 4.822606 5.505354 7.891740 2.506201 4.884120 8.823402 9.994189 0.000000 7.764533 12.092622 6.934358 5.740259 2.060810 5.327743 6.119609 7.586435 3.822256 8.307467 8.461386 3.386196 3.251263 9.684742 9.815460 10.349589 2.159422 1.086325 6.868931 5.827379 5.772600 8.193650 4.299736 4.114150 10.322167 10.549420 2.492573 0.000000 5.679006 7.547559 2.012854 3.214914 7.029271 5.599204 4.228196 4.537201 5.882852 5.208347 4.777860 6.129826 6.378955 5.995316 5.619274 6.164236 6.811921 7.206729 1.090147 6.237564 6.147780 4.668968 6.090635 6.537706 6.718042 6.123818 7.287292 7.937410 0.000000 6.009693 8.297925 2.085910 2.575354 5.531653 4.857024 3.776991 4.568274 4.832380 5.561599 4.825424 5.224584 5.011054 6.582179 5.962646 6.738542 5.727537 5.842575 1.093681 5.713870 5.309894 4.425592 5.490426 5.124621 7.430395 6.447993 6.336074 6.521630 1.790062 0.000000 5.125716 8.280959 2.085416 2.584024 5.810785 4.852969 3.761671 4.543397 4.772112 5.148742 5.220111 4.716875 5.338179 6.231144 6.289428 6.720010 5.239906 5.743597 1.093652 5.455214 5.613710 5.179453 4.681351 5.761732 6.886022 6.988954 5.602334 6.424994 1.788987 1.788371 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6434106 0.1469847 0.1414103 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= 1.14D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 5.86D-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= 953 953 953 953 953 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04569837225 -1646.10347571955 -0.057777347302 -1646.10334532355 0.000130395995 -1646.10382683775 -0.000481514192 -1646.10388060385 -0.000053766102 -1646.10388565530 -0.000005051455 -1646.10388647755 -0.000000822243 -1646.10388650762 -0.000000030073 -1646.10388652006 -0.000000012441 -1646.10388652076 -0.000000000699 -1646.10388652073 0.000000000029 -1646.10388652106 -0.000000000332 -1646.10388652085 0.000000000218 -1646.10388652 13 1.640553274969e+03 -7.018157113587e+03 2.160310970377e+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. PT23806.700S Wed Nov 24 18:58:54 2021 GINC-CIBELES2-305 PAULAPLA 24-Nov-2021 0 Single Point pyrifenox_Z CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1038865 RMSD=2.047e-09 Dipole=-0.3484335,-0.3218035,-0.246898 Quadrupole=-5.3217702,2.2045035,3.1172667,-4.693126,-9.441089,-3.8553179 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.5779073692 0.2456489269 -2.4263990558 0 -5.3730363688 -0.8586786556 -0.1721757341 0 0.8540712529 -2.2570849133 0.4724462618 0 1.4355843319 -0.9917922521 0.5346656687 0 4.6085041635 1.9155935611 1.6895693296 0 1.0665304047 1.3857796371 0.4712617911 0 0.5832492523 -0.0502454635 0.4101454411 0 -0.882527988 -0.2688025482 0.2471382279 0 2.5642259804 1.5513489994 0.4546417513 0 -1.5187596133 -0.1339127432 -0.9883746317 0 -1.6694406811 -0.6023957861 1.3536272215 0 3.2904523633 1.473551228 -0.7339713069 0 3.2815809703 1.7736962726 1.6317103066 0 -2.8914999552 -0.3120458839 -1.1332353873 0 -3.0426974989 -0.7835292972 1.2410054345 0 -3.6398939041 -0.6339042642 -0.0073007194 0 4.6720960357 1.6189015648 -0.6939868812 0 5.2843248241 1.8362525985 0.5401178536 0 1.8777102145 -3.2495617625 0.5681605538 0 0.6176450041 1.9232526542 -0.3706878054 0 0.6418202014 1.8407492394 1.3743727543 0 -1.1895722165 -0.7272908711 2.3169622331 0 2.7774076159 1.2946782175 -1.6731859155 0 2.7535719826 1.8402451606 2.5804995224 0 -3.361232795 -0.2062176486 -2.1010861121 0 -3.6421814761 -1.0406412301 2.1041516299 0 5.2677895516 1.5655193773 -1.5977618299 0 6.3621962954 1.9533237799 0.6078681316 0 1.3560359817 -4.2056995647 0.5225778471 0 2.4185721611 -3.1610957352 1.5146176223 0 2.5794439554 -3.1659362947 -0.2664964099