Gaussian 16 GINC-CIBELES2-316 PAULAPLA Optimization pyrifenox_Z CONF5 water 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 scrf=(smd,Solvent=Water) opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2894724/Gau-731.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894724/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_Z CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7296 1.7274 1.3644 1.4159 1.2721 1.3269 1.3289 1.502 1.5048 1.0927 1.0901 1.4817 1.3884 1.3911 1.3891 1.3899 1.3857 1.3834 1.0821 1.3854 1.0834 1.0854 1.3844 1.0811 1.3861 1.0807 1.3851 1.0811 1.0834 1.0879 1.0919 1.092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 110.2681 112.9549 117.5769 110.2482 109.5326 109.2332 109.6963 110.7772 107.2976 118.3917 124.2262 117.2839 121.8737 119.9244 118.1154 122.1116 120.4481 117.3707 119.4655 118.6245 121.9094 121.3334 119.4258 119.2338 119.1473 120.5327 120.3197 124.155 116.2152 119.6296 118.2944 120.6699 121.0357 118.8675 120.2432 120.8887 118.9702 119.5581 121.4716 118.4887 121.2288 120.2825 123.2601 116.5309 120.2088 105.9556 111.9902 111.9477 108.848 108.8104 109.1615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 177.8885 -178.7525 62.7041 -60.2777 -178.9422 -2.6482 -0.3585 179.8368 0.1946 -179.9668 118.3037 -58.2488 -120.8968 62.5507 -3.6443 179.8031 91.4653 -85.4212 -29.2361 153.8774 -147.5043 35.6092 105.692 -77.7555 -77.9763 98.5762 -4.6054 175.6855 178.7821 -0.9269 -175.8653 3.1691 0.8155 179.8499 -177.2842 2.9271 -0.3065 179.9048 177.4497 -2.7518 0.4191 -179.7824 -179.4314 0.4939 0.28 -179.7946 -0.0674 179.6514 -179.1036 0.6151 0.1651 -179.8662 179.9542 -0.0771 -179.4016 0.5087 0.6733 -179.4164 179.2964 -0.6133 -0.4205 179.6697 -0.1067 -179.9395 179.9243 0.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1629.0133579299 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.29D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.14D-07 NBFU= 504 Berny optimization. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00625 0.00850 0.01405 0.01477 0.01599 0.01778 0.01869 0.02225 0.02242 0.02259 0.02268 0.02273 0.02283 0.02286 0.02288 0.02289 0.02298 0.02305 0.02352 0.02397 0.02444 0.02559 0.04595 0.05321 0.06719 0.09749 0.10226 0.10784 0.13103 0.14441 0.15989 0.15999 0.16000 0.16001 0.16009 0.16013 0.16055 0.16133 0.16267 0.19368 0.21565 0.22012 0.22447 0.23398 0.23814 0.24417 0.24506 0.24887 0.24953 0.25009 0.25106 0.25280 0.26140 0.28389 0.30006 0.32330 0.32746 0.33878 0.34497 0.34573 0.34608 0.34838 0.35094 0.35338 0.35529 0.35606 0.35744 0.35784 0.35883 0.35918 0.36725 0.40229 0.43425 0.43551 0.44126 0.45968 0.46968 0.47676 0.47874 0.48159 0.48709 0.49173 0.52887 0.58397 0.59034 0.84230 -8.61815750e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.33014 3.32934 2.65582 2.71186 2.41701 2.53190 2.53677 2.85680 2.86018 2.06710 2.06220 2.81609 2.63592 2.64245 2.63592 2.63840 2.62932 2.62687 2.04694 2.63005 2.04987 2.05228 2.62571 2.04366 2.62854 2.04470 2.62908 2.04713 2.05022 2.06006 2.06608 2.06599 1.91437 1.96382 2.04572 1.94139 1.89214 1.89930 1.90825 1.93477 1.88669 2.05671 2.16586 2.05997 2.13279 2.08838 2.06084 2.12801 2.10147 2.05257 2.09064 2.06221 2.13031 2.11770 2.07686 2.08855 2.07877 2.09613 2.10827 2.16656 2.03099 2.08563 2.05907 2.10904 2.11508 2.07050 2.10508 2.10759 2.07147 2.08377 2.12794 2.07092 2.11499 2.09727 2.15181 2.03153 2.09984 1.83728 1.93361 1.93394 1.91704 1.91742 1.92289 -3.14100 3.13558 1.06424 -1.07564 3.13474 -0.04627 -0.00429 3.13700 0.00344 -3.13878 2.11918 -0.98543 -2.06533 1.11324 -0.01722 -3.12184 1.65396 -1.43522 -0.43517 2.75883 -2.51344 0.68056 1.77974 -1.41500 -1.40134 1.68710 -0.06053 3.08966 3.13341 0.00041 -3.09012 0.03773 0.00050 3.12835 -3.09503 0.04174 -0.00444 3.13234 3.09629 -0.04500 0.00488 -3.13640 -3.13537 0.00584 -0.00224 3.13897 0.00046 3.13647 -3.12730 0.00871 0.00375 -3.14088 -3.13299 0.00557 -3.13742 0.00325 0.00457 -3.13795 3.13827 -0.00240 0.00226 -3.13840 -0.00330 3.13895 3.14129 0.00036 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00001 0.00001 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 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 -0.00017 0.00011 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00004 -0.00001 -0.00005 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00007 -0.00001 -0.00006 0.00007 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00006 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00007 0.00004 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00005 -0.00005 0.00004 0.00004 0.00003 0.00013 0.00022 0.00021 0.00023 0.00011 -0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00008 0.00003 -0.00009 0.00003 -0.00003 0.00008 0.00045 0.00045 0.00041 0.00041 0.00041 0.00041 0.00033 0.00034 0.00021 0.00022 -0.00010 -0.00002 -0.00011 -0.00003 0.00005 0.00001 0.00006 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 0.00004 0.00000 0.00004 0.00006 0.00005 -0.00001 -0.00002 -0.00004 -0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00000 0.00003 0.00001 0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00010 -0.00003 0.00000 -0.00002 -0.00004 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00004 0.00004 0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00004 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00011 0.00003 0.00004 0.00002 -0.00006 0.00005 -0.00003 0.00002 0.00003 0.00002 -0.00005 -0.00015 -0.00001 -0.00012 -0.00006 -0.00016 0.00002 0.00005 -0.00000 0.00002 0.00003 0.00006 -0.00001 -0.00001 0.00010 0.00010 0.00008 -0.00002 0.00008 -0.00001 -0.00002 0.00000 -0.00003 -0.00000 0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00006 0.00002 -0.00004 -0.00005 -0.00006 0.00004 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00004 0.00000 -0.00003 -0.00003 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00007 0.00008 -0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00003 0.00003 -0.00004 0.00007 0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00000 -0.00002 0.00005 -0.00003 -0.00003 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00005 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00025 0.00024 0.00025 0.00005 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00013 -0.00012 -0.00010 -0.00009 -0.00009 -0.00008 0.00047 0.00050 0.00040 0.00043 0.00044 0.00047 0.00033 0.00033 0.00031 0.00032 -0.00002 -0.00004 -0.00002 -0.00004 0.00003 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 3.33017 3.32937 2.65576 2.71194 2.41701 2.53186 2.53675 2.85681 2.86020 2.06709 2.06220 2.81607 2.63588 2.64247 2.63590 2.63838 2.62932 2.62686 2.04694 2.63005 2.04987 2.05228 2.62570 2.04364 2.62851 2.04469 2.62905 2.04712 2.05023 2.06006 2.06606 2.06596 1.91437 1.96385 2.04575 1.94135 1.89222 1.89931 1.90826 1.93475 1.88666 2.05674 2.16585 2.05995 2.13284 2.08836 2.06081 2.12803 2.10147 2.05256 2.09061 2.06218 2.13037 2.11770 2.07687 2.08854 2.07877 2.09614 2.10826 2.16656 2.03100 2.08563 2.05901 2.10907 2.11511 2.07049 2.10508 2.10760 2.07146 2.08374 2.12799 2.07092 2.11500 2.09726 2.15179 2.03154 2.09985 1.83728 1.93357 1.93391 1.91706 1.91744 1.92292 -3.14099 3.13582 1.06448 -1.07539 3.13479 -0.04624 -0.00432 3.13699 0.00345 -3.13878 2.11905 -0.98555 -2.06543 1.11316 -0.01731 -3.12192 1.65444 -1.43472 -0.43476 2.75926 -2.51300 0.68103 1.78007 -1.41468 -1.40102 1.68742 -0.06056 3.08962 3.13338 0.00037 -3.09009 0.03775 0.00053 3.12837 -3.09500 0.04176 -0.00444 3.13233 3.09628 -0.04502 0.00490 -3.13640 -3.13536 0.00583 -0.00221 3.13898 0.00045 3.13645 -3.12729 0.00870 0.00374 -3.14090 -3.13299 0.00556 -3.13742 0.00325 0.00458 -3.13794 3.13826 -0.00240 0.00227 -3.13839 -0.00330 3.13896 3.14131 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001284 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.205541e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7622 1.7618 1.4054 1.4351 1.279 1.3398 1.3424 1.5118 1.5135 1.0939 1.0913 1.4902 1.3949 1.3983 1.3949 1.3962 1.3914 1.3901 1.0832 1.3918 1.0847 1.086 1.3895 1.0815 1.391 1.082 1.3912 1.0833 1.0849 1.0901 1.0933 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.6854 112.5186 117.2112 111.2336 108.4118 108.822 109.3347 110.854 108.0992 117.8411 124.0944 118.0276 122.1997 119.6555 118.0774 121.926 120.4054 117.6035 119.7846 118.1558 122.0578 121.3352 118.9951 119.6651 119.1046 120.0996 120.7952 124.1349 116.3673 119.4977 117.976 120.8388 121.1852 118.6312 120.6122 120.7559 118.6865 119.3913 121.9222 118.6552 121.1801 120.1645 123.2897 116.3981 120.3122 105.2682 110.7875 110.8066 109.8382 109.8603 110.1732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -179.9662 179.6553 60.9764 -61.6296 179.6073 -2.6512 -0.246 179.7368 0.1973 -179.839 121.4201 -56.4612 -118.3345 63.7842 -0.9869 -178.8682 94.7651 -82.2323 -24.9332 158.0694 -144.0095 38.993 101.9715 -81.0738 -80.2908 96.6638 -3.4683 177.0243 179.5311 0.0237 -177.0506 2.1619 0.0288 179.2413 -177.3321 2.3917 -0.2543 179.4696 177.4042 -2.5781 0.2797 -179.7025 -179.6433 0.3344 -0.1283 179.8494 0.0262 179.7063 -179.1811 0.499 0.2149 -179.9591 -179.507 0.319 -179.7607 0.1863 0.2616 -179.7914 179.8094 -0.1372 0.1297 -179.8169 -0.1893 179.8485 179.9828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0339560361 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.361374 0.000000 4.044741 6.447821 0.000000 3.754766 6.821881 1.364356 0.000000 6.850070 7.746716 5.947601 5.042984 0.000000 3.491474 6.747018 3.603653 2.385678 3.758968 0.000000 3.033747 5.982648 2.198535 1.272117 4.430808 1.502021 0.000000 2.698431 4.503452 2.638457 2.436036 4.850694 2.547954 1.481743 0.000000 4.530249 6.602133 4.486344 3.412994 2.400718 1.504774 2.466753 3.011916 0.000000 1.729581 3.967747 3.506867 3.428490 5.944822 3.308502 2.509154 1.388396 3.909191 0.000000 3.980830 3.976372 3.151893 3.221990 4.563908 3.452459 2.487432 1.391114 3.367559 2.383946 0.000000 4.642257 5.935134 5.379098 4.476413 2.776833 2.533033 3.330057 3.298719 1.389111 3.871930 3.472939 0.000000 5.785013 7.461189 4.874520 3.838202 1.326939 2.513138 3.255622 3.938055 1.389886 5.055623 3.964079 2.374169 0.000000 2.684773 2.686501 4.546127 4.686837 6.664415 4.546446 3.787886 2.425226 4.864342 1.385712 2.776944 4.498808 5.976869 0.000000 4.494651 2.695793 4.268069 4.530110 5.447029 4.649257 3.767412 2.418808 4.430695 2.765188 1.383430 4.152290 5.069933 2.416920 0.000000 3.966380 1.727403 4.842647 5.113340 6.425289 5.078630 4.255907 2.776119 5.060311 2.378149 2.384644 4.600651 5.959690 1.384449 1.386057 0.000000 5.942355 6.276411 6.393757 5.570983 2.388276 3.790827 4.507100 4.360091 2.392378 4.991889 4.142279 1.385364 2.702973 5.384314 4.593677 5.183320 0.000000 6.894533 7.192818 6.597575 5.761558 1.328948 4.225182 4.915168 4.999483 2.722641 5.894865 4.615006 2.380855 2.271474 6.389249 5.211643 6.063371 1.385147 0.000000 5.226354 7.697495 1.415851 2.281327 6.807680 4.665583 3.431141 4.051260 5.579969 4.881877 4.456509 6.614674 5.744854 5.893961 5.536128 6.160082 7.585612 7.625259 0.000000 2.903812 6.683878 4.219010 3.099762 4.510314 1.092708 2.132504 2.833653 2.136987 3.120337 3.934196 2.673946 3.369059 4.323348 4.947067 5.086635 4.038222 4.746554 5.335029 0.000000 4.192074 7.795817 3.825250 2.468591 3.997412 1.090127 2.126783 3.458024 2.148612 4.249889 4.340159 3.370827 2.688313 5.549555 5.615814 6.106478 4.508500 4.710186 4.608758 1.758055 0.000000 4.839046 4.827870 3.160989 3.176543 3.970171 3.562079 2.684449 2.141310 3.269452 3.367067 1.082085 3.605606 3.473409 3.858989 2.132363 3.364363 4.080224 4.217899 4.281258 4.289546 4.285571 0.000000 3.985001 5.453552 5.538432 4.709330 3.860221 2.761158 3.461802 3.188307 2.152331 3.357076 3.584627 1.083404 3.368472 3.874881 4.073270 4.185099 2.146715 3.370080 6.856559 2.493471 3.713094 4.016518 0.000000 6.098988 8.156358 4.605078 3.533756 2.052132 2.712739 3.316018 4.290498 2.145103 5.495314 4.401069 3.364436 1.085380 6.543245 5.638409 6.580835 3.787995 3.239456 5.241298 3.700181 2.498047 3.794713 4.278206 0.000000 2.827656 2.839444 5.383422 5.533309 7.601799 5.313901 4.656025 3.402960 5.712698 2.148796 3.858039 5.254777 6.905823 1.081106 3.398586 2.151473 6.148242 7.254455 6.682283 4.909593 6.293410 4.940092 4.477367 7.490581 0.000000 5.575319 2.851612 4.965797 5.298784 5.620029 5.470142 4.627855 3.395682 5.046734 3.845865 2.141911 4.719058 5.467257 3.396974 1.080683 2.151040 4.874406 5.323174 6.118218 5.863137 6.397926 2.456248 4.777771 6.044530 4.293309 0.000000 6.377829 6.108028 7.219566 6.474809 3.354441 4.682103 5.344402 4.979293 3.383283 5.400024 4.692215 2.154276 3.783250 5.550719 4.853204 5.274004 1.081070 2.144190 8.470434 4.764530 5.466739 4.761446 2.492803 4.867837 6.200657 5.051719 0.000000 7.909097 7.706445 7.543132 6.769188 2.055757 5.307546 5.955356 5.959744 3.805735 6.838031 5.426158 3.369402 3.239504 7.209912 5.865830 6.747509 2.145356 1.083410 8.536862 5.817654 5.765060 4.974041 4.276356 4.102326 8.060528 5.807078 2.475414 0.000000 5.681229 7.599748 2.008717 3.192841 7.569680 5.555077 4.200644 4.509811 6.403095 5.223452 4.743084 7.329417 6.585779 6.043467 5.621878 6.205512 8.253100 8.318158 1.087881 6.181411 5.611215 4.616132 7.523184 6.145858 6.789901 6.116835 9.078713 9.187259 0.000000 5.231316 8.378788 2.086804 2.598564 7.395911 4.868746 3.792275 4.585751 5.986997 5.246767 5.235495 7.073056 6.234916 6.352360 6.337659 6.816811 8.149568 8.244069 1.091932 5.412537 4.656093 5.162154 7.244657 5.673487 7.035873 7.015898 9.049727 9.204421 1.772941 0.000000 6.014041 8.267888 2.086371 2.579361 6.430879 4.820419 3.757922 4.526975 5.553176 5.557253 4.750133 6.688569 5.450574 6.585659 5.905278 6.717553 7.535608 7.377134 1.092030 5.646525 4.632848 4.326441 7.093897 4.805624 7.456207 6.367479 8.480054 8.230350 1.772605 1.779783 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327531 0.2556757 0.1889441 0 0 0 0 0 0 0 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 5.417668 0.000000 4.013212 6.450079 0.000000 3.759544 6.863190 1.405400 0.000000 6.922625 7.776122 6.052250 5.112984 0.000000 3.573205 6.837206 3.648317 2.393191 3.783896 0.000000 3.077216 6.034553 2.233366 1.279029 4.457022 1.511756 0.000000 2.737370 4.545704 2.654046 2.448166 4.854848 2.573585 1.490211 0.000000 4.609819 6.701794 4.576094 3.463235 2.417401 1.513544 2.496717 3.047711 0.000000 1.762236 4.004593 3.475192 3.426214 5.969171 3.362891 2.526201 1.394868 3.966362 0.000000 4.026239 4.015859 3.207401 3.256314 4.527444 3.464106 2.497621 1.398326 3.386854 2.395206 0.000000 4.728561 6.128652 5.507348 4.553259 2.797219 2.543495 3.390729 3.394079 1.394866 3.977577 3.580969 0.000000 5.851107 7.488197 4.949070 3.881379 1.339822 2.525699 3.261448 3.925710 1.396179 5.070802 3.911938 2.387405 0.000000 2.712084 2.717489 4.508781 4.690087 6.689032 4.611190 3.810607 2.437586 4.935299 1.391377 2.792050 4.637577 5.994336 0.000000 4.540183 2.728397 4.297895 4.560641 5.415824 4.681269 3.785406 2.430914 4.470044 2.778081 1.390078 4.291146 5.031378 2.430904 0.000000 3.999608 1.761813 4.825860 5.124272 6.423067 5.128461 4.272955 2.783903 5.119442 2.383349 2.391670 4.751538 5.950252 1.389468 1.390963 0.000000 6.021718 6.461000 6.540048 5.663211 2.405780 3.807809 4.568719 4.443284 2.402332 5.081487 4.239967 1.391763 2.718837 5.506143 4.722810 5.321970 0.000000 6.968315 7.285535 6.733944 5.851950 1.342403 4.248869 4.962812 5.040969 2.737394 5.945991 4.642062 2.393662 2.289553 6.452548 5.250786 6.119762 1.391247 0.000000 5.169687 7.715171 1.435056 2.322346 6.974123 4.714770 3.474555 4.086338 5.695461 4.855955 4.549291 6.765097 5.868807 5.862199 5.603349 6.164199 7.771434 7.819122 0.000000 2.982077 6.787187 4.230902 3.081470 4.539037 1.093863 2.127566 2.853438 2.140946 3.177070 3.946876 2.660895 3.389650 4.397233 4.985085 5.146129 4.036416 4.762202 5.340341 0.000000 4.277395 7.877590 3.860622 2.463188 4.035878 1.091272 2.130912 3.476888 2.158159 4.300289 4.342502 3.370903 2.717754 5.609021 5.637305 6.147664 4.519748 4.738950 4.643722 1.768924 0.000000 4.880890 4.871987 3.259525 3.222031 3.898844 3.541928 2.683653 2.144071 3.254710 3.376384 1.083194 3.682421 3.379787 3.875189 2.143847 3.375869 4.157114 4.224950 4.432572 4.271680 4.254733 0.000000 4.077130 5.728767 5.660368 4.775437 3.881951 2.761431 3.525752 3.319061 2.154056 3.508129 3.742859 1.084747 3.379355 4.081172 4.281778 4.414300 2.158597 3.386482 6.985419 2.458015 3.695619 4.133605 0.000000 6.152418 8.128371 4.635640 3.543850 2.065677 2.721349 3.290774 4.238162 2.149871 5.478381 4.295522 3.376440 1.086018 6.520475 5.543504 6.520038 3.804604 3.260269 5.327307 3.726665 2.539100 3.640108 4.285898 0.000000 2.846805 2.863176 5.328149 5.530214 7.637618 5.388367 4.680684 3.416192 5.791375 2.155965 3.873503 5.391570 6.936460 1.081456 3.412224 2.157853 6.269204 7.322645 6.619904 4.997531 6.365735 4.956642 4.677537 7.484970 0.000000 5.622160 2.873392 5.017601 5.341798 5.572531 5.498005 4.649422 3.411399 5.080471 3.860080 2.152879 4.856330 5.416796 3.409623 1.082009 2.155183 5.008852 5.357280 6.218649 5.896949 6.414418 2.477202 4.983482 5.933255 4.304688 0.000000 6.458076 6.359744 7.380408 6.575480 3.373430 4.699783 5.415909 5.085263 3.394994 5.510639 4.829941 2.161406 3.801378 5.708846 5.039437 5.468506 1.083293 2.150281 8.669426 4.758135 5.474558 4.879964 2.507986 4.886789 6.355282 5.253724 0.000000 7.978912 7.790278 7.685990 6.864793 2.067411 5.332780 6.003803 5.998941 3.822018 6.884220 5.450972 3.383636 3.259006 7.266491 5.899622 6.797636 2.153201 1.084932 8.746221 5.834862 5.796633 4.983894 4.295417 4.126127 8.121327 5.836058 2.483162 0.000000 5.595468 7.599592 2.017852 3.234292 7.744781 5.604564 4.243384 4.543551 6.523741 5.179825 4.850191 7.494016 6.712548 5.988742 5.698439 6.199732 8.458315 8.528388 1.090139 6.183654 5.646513 4.797681 7.668562 6.228239 6.693759 6.237284 9.302691 9.416779 0.000000 5.117513 8.367194 2.090074 2.599471 7.519153 4.862206 3.789975 4.578788 6.041918 5.178795 5.288842 7.144074 6.318329 6.282764 6.371839 6.788171 8.257199 8.375992 1.093322 5.353358 4.644941 5.268752 7.283760 5.743195 6.934464 7.085133 9.161964 9.352985 1.786818 0.000000 5.975657 8.290319 2.090271 2.604928 6.625153 4.871949 3.794331 4.557666 5.682613 5.538555 4.832659 6.857597 5.594457 6.562756 5.966361 6.723652 7.747859 7.602137 1.093274 5.659905 4.665466 4.467325 7.237956 4.906616 7.407418 6.461323 8.706881 8.475122 1.787020 1.793048 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3256050 0.2513566 0.1846807 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 520 520 521 521 MxSgAt= 31 MxSgA2= 31. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1610.3088958617 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 -0.0332297455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1611.7281495666 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 -0.0333720090 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.7563323039 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 -0.0334513787 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1612.9587458512 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 -0.0334203113 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.2754246063 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 -0.0334233475 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.5638972790 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 -0.0334268633 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.6622899888 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 -0.0334259385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.7779633920 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 -0.0334270244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.8348654879 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 -0.0334283148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.8644562142 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 -0.0334283845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.68D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1645.63730959013 -1645.82079765826 -0.183488068133 -1646.03335320009 -0.212555541825 -1646.04671366316 -0.013360463075 -1646.05507766214 -0.008363998976 -1646.05559169796 -0.000514035818 -1646.05562740664 -0.000035708689 -1646.05563120838 -0.000003801733 -1646.05563152461 -0.000000316235 -1646.05563154360 -0.000000018988 -1646.05563154679 -0.000000003190 -1646.05563154699 -0.000000000201 -1646.05563154707 -0.000000000082 -1646.05563154708 -0.000000000008 -1646.05563154703 0.000000000051 -1646.05563155 15 1.641328699003e+03 -7.134034345001e+03 2.217662920119e+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. 4.75451780e-01 -1.90401508e-01 3.19709545e-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 0.000855827 -0.006650699 0.013800145 -0.013782206 0.006512030 -0.002946571 -0.015929442 -0.005437116 -0.009162976 0.017869158 0.000709974 0.007300948 0.009554151 0.001000470 -0.009189444 0.003577410 -0.001205348 0.004505130 -0.002343239 0.008528733 0.004557292 0.000920264 -0.001665662 -0.001535601 0.000547968 -0.000233537 0.001999493 -0.001112608 0.003405561 -0.005267882 0.002880831 0.000765497 -0.004508257 -0.003691168 0.001097030 0.004236823 0.002804687 -0.009807423 0.001800278 -0.003908776 -0.000154635 0.003423822 0.000052251 0.001620133 -0.004739783 0.007004963 -0.003369343 0.001504817 -0.002495159 0.003354720 0.000829474 -0.003103607 0.010118997 -0.001562364 0.003207863 -0.012229055 -0.006195294 -0.001282848 0.000391872 0.000009084 0.000834458 -0.000757007 -0.000681626 0.001211070 -0.000224952 0.000016112 -0.000746121 -0.001093358 0.000614827 0.000064761 -0.001124746 0.000320829 -0.000365985 0.000004657 0.000283374 -0.000656132 0.000774125 -0.000720454 -0.000869071 0.001276541 0.000253492 0.000063763 0.001273603 -0.000735725 -0.002056363 -0.000036751 -0.000707600 -0.000074678 0.000602184 0.002869347 0.000967979 0.002553505 -0.000371712 0.017869158 0.004895496 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.05894937762 -1646.05895504580 -0.000005668176 -1646.05895502888 0.000000016923 -1646.05895513589 -0.000000107013 -1646.05895513981 -0.000000003918 -1646.05895514104 -0.000000001230 -1646.05895514113 -0.000000000090 -1646.05895514126 -0.000000000128 -1646.05895514119 0.000000000067 -1646.05895514 9 1.640795067843e+03 -7.103386803695e+03 2.202693959255e+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) PT60184.300S Wed Nov 24 22:55:19 2021 3.01797618e-01 -2.25075432e-01 4.51144507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1646.0589551 5.625E-9 9.29E-6 -11.2748368,8.1224656,3.1523712,-5.5356775,3.1554552,5.9360098 C01 [X(C14H12Cl2N2O1)] -0.3514435 0.1944128 0.4289094 0.000007358 -0.000001418 0.000002357 -0.000002519 -0.000003882 0.000009909 -0.000004831 0.000015451 0.000009910 0.000001885 0.000003791 -0.000006198 -0.000026631 -0.000001842 0.000019807 -0.000006721 0.000001003 0.000006023 0.000001532 -0.000002924 -0.000018394 0.000001077 -0.000011602 0.000035538 0.000003732 0.000003959 -0.000007321 0.000013831 0.000004293 -0.000020911 -0.000003304 -0.000000895 -0.000004887 0.000007063 -0.000003281 -0.000004546 -0.000001959 0.000019780 -0.000018048 -0.000017255 0.000001450 0.000018087 -0.000014535 0.000000956 0.000006211 0.000017840 -0.000010464 0.000008053 0.000000030 0.000001373 -0.000004196 0.000005594 -0.000009704 -0.000011062 0.000014536 -0.000018148 -0.000008378 0.000012380 0.000000528 -0.000003431 0.000003739 0.000004377 -0.000001142 -0.000005565 0.000000702 -0.000000702 0.000002704 0.000003194 -0.000000942 -0.000000699 0.000001139 -0.000006678 0.000007519 -0.000003737 0.000005299 -0.000004121 -0.000003344 0.000007961 -0.000002175 -0.000000677 -0.000002227 -0.000007405 0.000003915 -0.000004337 0.000002823 -0.000000373 -0.000000682 -0.000000420 0.000004214 -0.000005371 -0.000005505 0.000002165 0.000000296 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-CIBELES2-316 PAULAPLA Optimization pyrifenox_Z CONF5 water EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization pyrifenox_Z CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/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 1.7622 1.7618 1.4054 1.4351 1.279 1.3398 1.3424 1.5118 1.5135 1.0939 1.0913 1.4902 1.3949 1.3983 1.3949 1.3962 1.3914 1.3901 1.0832 1.3918 1.0847 1.086 1.3895 1.0815 1.391 1.082 1.3912 1.0833 1.0849 1.0901 1.0933 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.6854 112.5186 117.2112 111.2336 108.4118 108.822 109.3347 110.854 108.0992 117.8411 124.0944 118.0276 122.1997 119.6555 118.0774 121.926 120.4054 117.6035 119.7846 118.1558 122.0578 121.3352 118.9951 119.6651 119.1046 120.0996 120.7952 124.1349 116.3673 119.4977 117.976 120.8388 121.1852 118.6312 120.6122 120.7559 118.6865 119.3913 121.9222 118.6552 121.1801 120.1645 123.2897 116.3981 120.3122 105.2682 110.7875 110.8066 109.8382 109.8603 110.1732 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -179.9662 179.6553 60.9764 -61.6296 179.6073 -2.6512 -0.246 179.7368 0.1973 -179.839 121.4201 -56.4612 -118.3345 63.7842 -0.9869 -178.8682 94.7651 -82.2323 -24.9332 158.0694 -144.0095 38.993 101.9715 -81.0738 -80.2908 96.6638 -3.4683 177.0243 179.5311 0.0237 -177.0506 2.1619 0.0288 179.2413 -177.3321 2.3917 -0.2543 179.4696 177.4042 -2.5781 0.2797 -179.7025 -179.6433 0.3344 -0.1283 179.8494 0.0262 179.7063 -179.1811 0.499 0.2149 -179.9591 -179.507 0.319 -179.7607 0.1863 0.2616 -179.7914 179.8094 -0.1372 0.1297 -179.8169 -0.1893 179.8485 179.9828 0.0206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00227 0.00305 0.00471 0.01343 0.01455 0.01508 0.01667 0.01682 0.01719 0.01865 0.02024 0.02238 0.02433 0.02465 0.02475 0.02732 0.02808 0.02976 0.02986 0.03159 0.03513 0.03851 0.04569 0.05142 0.05900 0.08185 0.08301 0.08359 0.10788 0.11244 0.11670 0.11847 0.11982 0.12286 0.12797 0.12999 0.13272 0.15217 0.15365 0.16648 0.17594 0.17683 0.17969 0.18390 0.18570 0.18639 0.19382 0.19549 0.20553 0.21041 0.21390 0.22482 0.22792 0.24874 0.25312 0.27814 0.28151 0.29679 0.30824 0.31979 0.32883 0.33171 0.33683 0.34012 0.34268 0.34504 0.35145 0.35398 0.35658 0.35987 0.36009 0.36345 0.36424 0.36432 0.41590 0.41714 0.43038 0.43184 0.46372 0.46773 0.46854 0.47775 0.48915 0.50582 0.53500 0.92744 Angle between quadratic step and forces= 77.63 degrees. 1 2 0.00064185 0.00000016 0.00000011 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 3.33014 3.32934 2.65582 2.71186 2.41701 2.53190 2.53677 2.85680 2.86018 2.06710 2.06220 2.81609 2.63592 2.64245 2.63592 2.63840 2.62932 2.62687 2.04694 2.63005 2.04987 2.05228 2.62571 2.04366 2.62854 2.04470 2.62908 2.04713 2.05022 2.06006 2.06608 2.06599 1.91437 1.96382 2.04572 1.94139 1.89214 1.89930 1.90825 1.93477 1.88669 2.05671 2.16586 2.05997 2.13279 2.08838 2.06084 2.12801 2.10147 2.05257 2.09064 2.06221 2.13031 2.11770 2.07686 2.08855 2.07877 2.09613 2.10827 2.16656 2.03099 2.08563 2.05907 2.10904 2.11508 2.07050 2.10508 2.10759 2.07147 2.08377 2.12794 2.07092 2.11499 2.09727 2.15181 2.03153 2.09984 1.83728 1.93361 1.93394 1.91704 1.91742 1.92289 -3.14100 3.13558 1.06424 -1.07564 3.13474 -0.04627 -0.00429 3.13700 0.00344 -3.13878 2.11918 -0.98543 -2.06533 1.11324 -0.01722 -3.12184 1.65396 -1.43522 -0.43517 2.75883 -2.51344 0.68056 1.77974 -1.41500 -1.40134 1.68710 -0.06053 3.08966 3.13341 0.00041 -3.09012 0.03773 0.00050 3.12835 -3.09503 0.04174 -0.00444 3.13234 3.09629 -0.04500 0.00488 -3.13640 -3.13537 0.00584 -0.00224 3.13897 0.00046 3.13647 -3.12730 0.00871 0.00375 -3.14088 -3.13299 0.00557 -3.13742 0.00325 0.00457 -3.13795 3.13827 -0.00240 0.00226 -3.13840 -0.00330 3.13895 3.14129 0.00036 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -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 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 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0.00005 -0.00000 -0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00006 0.00005 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00001 0.00007 -0.00000 -0.00006 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00005 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00005 -0.00010 0.00011 0.00003 0.00002 -0.00001 -0.00004 0.00002 0.00003 -0.00006 0.00010 -0.00007 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00004 0.00006 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00000 -0.00003 0.00004 -0.00001 -0.00000 0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 0.00004 0.00003 0.00050 0.00050 0.00049 0.00013 -0.00006 -0.00003 -0.00001 0.00002 0.00001 -0.00046 -0.00028 -0.00043 -0.00025 -0.00040 -0.00022 0.00075 0.00081 0.00067 0.00073 0.00072 0.00077 0.00076 0.00069 0.00057 0.00050 -0.00018 -0.00014 -0.00011 -0.00007 0.00013 0.00010 0.00007 0.00003 0.00005 0.00005 -0.00000 -0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00006 0.00005 0.00003 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 3.33017 3.32936 2.65581 2.71193 2.41701 2.53184 2.53674 2.85682 2.86021 2.06708 2.06221 2.81607 2.63587 2.64250 2.63590 2.63840 2.62934 2.62685 2.04694 2.63006 2.04987 2.05228 2.62569 2.04364 2.62852 2.04469 2.62906 2.04712 2.05023 2.06006 2.06606 2.06596 1.91436 1.96383 2.04577 1.94129 1.89225 1.89933 1.90827 1.93476 1.88665 2.05674 2.16589 2.05991 2.13289 2.08831 2.06081 2.12803 2.10147 2.05255 2.09062 2.06217 2.13037 2.11770 2.07687 2.08853 2.07878 2.09615 2.10824 2.16655 2.03101 2.08562 2.05901 2.10906 2.11511 2.07050 2.10507 2.10760 2.07147 2.08374 2.12798 2.07092 2.11499 2.09727 2.15178 2.03156 2.09985 1.83728 1.93358 1.93392 1.91705 1.91743 1.92292 -3.14097 3.13607 1.06473 -1.07515 3.13487 -0.04633 -0.00432 3.13699 0.00346 -3.13877 2.11872 -0.98571 -2.06575 1.11299 -0.01763 -3.12206 1.65472 -1.43442 -0.43449 2.75956 -2.51272 0.68133 1.78050 -1.41431 -1.40077 1.68760 -0.06071 3.08951 3.13330 0.00034 -3.08999 0.03783 0.00057 3.12839 -3.09498 0.04179 -0.00444 3.13233 3.09626 -0.04504 0.00490 -3.13640 -3.13530 0.00588 -0.00221 3.13898 0.00044 3.13643 -3.12729 0.00871 0.00374 -3.14091 -3.13300 0.00554 -3.13740 0.00327 0.00460 -3.13791 3.13824 -0.00242 0.00226 -3.13841 -0.00330 3.13896 3.14131 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002164 0.000642 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.508466e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.8644562142 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 -0.0334283845 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.417668 0.000000 4.013212 6.450079 0.000000 3.759544 6.863190 1.405400 0.000000 6.922625 7.776122 6.052250 5.112984 0.000000 3.573205 6.837206 3.648317 2.393191 3.783896 0.000000 3.077216 6.034553 2.233366 1.279029 4.457022 1.511756 0.000000 2.737370 4.545704 2.654046 2.448166 4.854848 2.573585 1.490211 0.000000 4.609819 6.701794 4.576094 3.463235 2.417401 1.513544 2.496717 3.047711 0.000000 1.762236 4.004593 3.475192 3.426214 5.969171 3.362891 2.526201 1.394868 3.966362 0.000000 4.026239 4.015859 3.207401 3.256314 4.527444 3.464106 2.497621 1.398326 3.386854 2.395206 0.000000 4.728561 6.128652 5.507348 4.553259 2.797219 2.543495 3.390729 3.394079 1.394866 3.977577 3.580969 0.000000 5.851107 7.488197 4.949070 3.881379 1.339822 2.525699 3.261448 3.925710 1.396179 5.070802 3.911938 2.387405 0.000000 2.712084 2.717489 4.508781 4.690087 6.689032 4.611190 3.810607 2.437586 4.935299 1.391377 2.792050 4.637577 5.994336 0.000000 4.540183 2.728397 4.297895 4.560641 5.415824 4.681269 3.785406 2.430914 4.470044 2.778081 1.390078 4.291146 5.031378 2.430904 0.000000 3.999608 1.761813 4.825860 5.124272 6.423067 5.128461 4.272955 2.783903 5.119442 2.383349 2.391670 4.751538 5.950252 1.389468 1.390963 0.000000 6.021718 6.461000 6.540048 5.663211 2.405780 3.807809 4.568719 4.443284 2.402332 5.081487 4.239967 1.391763 2.718837 5.506143 4.722810 5.321970 0.000000 6.968315 7.285535 6.733944 5.851950 1.342403 4.248869 4.962812 5.040969 2.737394 5.945991 4.642062 2.393662 2.289553 6.452548 5.250786 6.119762 1.391247 0.000000 5.169687 7.715171 1.435056 2.322346 6.974123 4.714770 3.474555 4.086338 5.695461 4.855955 4.549291 6.765097 5.868807 5.862199 5.603349 6.164199 7.771434 7.819122 0.000000 2.982077 6.787187 4.230902 3.081470 4.539037 1.093863 2.127566 2.853438 2.140946 3.177070 3.946876 2.660895 3.389650 4.397233 4.985085 5.146129 4.036416 4.762202 5.340341 0.000000 4.277395 7.877590 3.860622 2.463188 4.035878 1.091272 2.130912 3.476888 2.158159 4.300289 4.342502 3.370903 2.717754 5.609021 5.637305 6.147664 4.519748 4.738950 4.643722 1.768924 0.000000 4.880890 4.871987 3.259525 3.222031 3.898844 3.541928 2.683653 2.144071 3.254710 3.376384 1.083194 3.682421 3.379787 3.875189 2.143847 3.375869 4.157114 4.224950 4.432572 4.271680 4.254733 0.000000 4.077130 5.728767 5.660368 4.775437 3.881951 2.761431 3.525752 3.319061 2.154056 3.508129 3.742859 1.084747 3.379355 4.081172 4.281778 4.414300 2.158597 3.386482 6.985419 2.458015 3.695619 4.133605 0.000000 6.152418 8.128371 4.635640 3.543850 2.065677 2.721349 3.290774 4.238162 2.149871 5.478381 4.295522 3.376440 1.086018 6.520475 5.543504 6.520038 3.804604 3.260269 5.327307 3.726665 2.539100 3.640108 4.285898 0.000000 2.846805 2.863176 5.328149 5.530214 7.637618 5.388367 4.680684 3.416192 5.791375 2.155965 3.873503 5.391570 6.936460 1.081456 3.412224 2.157853 6.269204 7.322645 6.619904 4.997531 6.365735 4.956642 4.677537 7.484970 0.000000 5.622160 2.873392 5.017601 5.341798 5.572531 5.498005 4.649422 3.411399 5.080471 3.860080 2.152879 4.856330 5.416796 3.409623 1.082009 2.155183 5.008852 5.357280 6.218649 5.896949 6.414418 2.477202 4.983482 5.933255 4.304688 0.000000 6.458076 6.359744 7.380408 6.575480 3.373430 4.699783 5.415909 5.085263 3.394994 5.510639 4.829941 2.161406 3.801378 5.708846 5.039437 5.468506 1.083293 2.150281 8.669426 4.758135 5.474558 4.879964 2.507986 4.886789 6.355282 5.253724 0.000000 7.978912 7.790278 7.685990 6.864793 2.067411 5.332780 6.003803 5.998941 3.822018 6.884220 5.450972 3.383636 3.259006 7.266491 5.899622 6.797636 2.153201 1.084932 8.746221 5.834862 5.796633 4.983894 4.295417 4.126127 8.121327 5.836058 2.483162 0.000000 5.595468 7.599592 2.017852 3.234292 7.744781 5.604564 4.243384 4.543551 6.523741 5.179825 4.850191 7.494016 6.712548 5.988742 5.698439 6.199732 8.458315 8.528388 1.090139 6.183654 5.646513 4.797681 7.668562 6.228239 6.693759 6.237284 9.302691 9.416779 0.000000 5.117513 8.367194 2.090074 2.599471 7.519153 4.862206 3.789975 4.578788 6.041918 5.178795 5.288842 7.144074 6.318329 6.282764 6.371839 6.788171 8.257199 8.375992 1.093322 5.353358 4.644941 5.268752 7.283760 5.743195 6.934464 7.085133 9.161964 9.352985 1.786818 0.000000 5.975657 8.290319 2.090271 2.604928 6.625153 4.871949 3.794331 4.557666 5.682613 5.538555 4.832659 6.857597 5.594457 6.562756 5.966361 6.723652 7.747859 7.602137 1.093274 5.659905 4.665466 4.467325 7.237956 4.906616 7.407418 6.461323 8.706881 8.475122 1.787020 1.793048 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3256050 0.2513566 0.1846807 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.68D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05895514142 -1646.05895514124 0.000000000182 -1646.05895514 2 1.640795066830e+03 -7.103386800170e+03 2.202693956742e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.40D+02 5.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 3.48D+01 9.21D-01. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 3.33D-01 3.97D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 1.71D-03 3.37D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 4.70D-06 1.67D-04. 90 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.03D-08 9.03D-06. 48 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 1.80D-11 4.08D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 2.84D-14 2.50D-08. 1 vectors produced by pass 8 Test12= 3.39D-14 1.04D-09 XBig12= 4.23D-17 1.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 607 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.233 -27.539 330.662 30.334 14.908 273.532 299.086 -32.882 345.274 38.984 21.108 302.343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55475.700S Wed Nov 24 23:33:57 2021 3.01797671e-01 -2.25075160e-01 4.51144489e-01 2.82232554e+02 -2.75389154e+01 3.30661870e+02 3.03341111e+01 1.49083766e+01 2.73531715e+02 -5.4471 -0.0023 -0.0022 -0.0019 3.3417 9.2710 14.7505 22.7389 31.4827 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 14.2557 22.6453 31.3083 36.8451 62.5178 83.7200 124.4485 132.1045 166.4730 171.3444 182.1895 203.5979 245.7439 302.8416 322.4198 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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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_Z CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.8644562142 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 -0.0334283845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417668 0.000000 4.013212 6.450079 0.000000 3.759544 6.863190 1.405400 0.000000 6.922625 7.776122 6.052250 5.112984 0.000000 3.573205 6.837206 3.648317 2.393191 3.783896 0.000000 3.077216 6.034553 2.233366 1.279029 4.457022 1.511756 0.000000 2.737370 4.545704 2.654046 2.448166 4.854848 2.573585 1.490211 0.000000 4.609819 6.701794 4.576094 3.463235 2.417401 1.513544 2.496717 3.047711 0.000000 1.762236 4.004593 3.475192 3.426214 5.969171 3.362891 2.526201 1.394868 3.966362 0.000000 4.026239 4.015859 3.207401 3.256314 4.527444 3.464106 2.497621 1.398326 3.386854 2.395206 0.000000 4.728561 6.128652 5.507348 4.553259 2.797219 2.543495 3.390729 3.394079 1.394866 3.977577 3.580969 0.000000 5.851107 7.488197 4.949070 3.881379 1.339822 2.525699 3.261448 3.925710 1.396179 5.070802 3.911938 2.387405 0.000000 2.712084 2.717489 4.508781 4.690087 6.689032 4.611190 3.810607 2.437586 4.935299 1.391377 2.792050 4.637577 5.994336 0.000000 4.540183 2.728397 4.297895 4.560641 5.415824 4.681269 3.785406 2.430914 4.470044 2.778081 1.390078 4.291146 5.031378 2.430904 0.000000 3.999608 1.761813 4.825860 5.124272 6.423067 5.128461 4.272955 2.783903 5.119442 2.383349 2.391670 4.751538 5.950252 1.389468 1.390963 0.000000 6.021718 6.461000 6.540048 5.663211 2.405780 3.807809 4.568719 4.443284 2.402332 5.081487 4.239967 1.391763 2.718837 5.506143 4.722810 5.321970 0.000000 6.968315 7.285535 6.733944 5.851950 1.342403 4.248869 4.962812 5.040969 2.737394 5.945991 4.642062 2.393662 2.289553 6.452548 5.250786 6.119762 1.391247 0.000000 5.169687 7.715171 1.435056 2.322346 6.974123 4.714770 3.474555 4.086338 5.695461 4.855955 4.549291 6.765097 5.868807 5.862199 5.603349 6.164199 7.771434 7.819122 0.000000 2.982077 6.787187 4.230902 3.081470 4.539037 1.093863 2.127566 2.853438 2.140946 3.177070 3.946876 2.660895 3.389650 4.397233 4.985085 5.146129 4.036416 4.762202 5.340341 0.000000 4.277395 7.877590 3.860622 2.463188 4.035878 1.091272 2.130912 3.476888 2.158159 4.300289 4.342502 3.370903 2.717754 5.609021 5.637305 6.147664 4.519748 4.738950 4.643722 1.768924 0.000000 4.880890 4.871987 3.259525 3.222031 3.898844 3.541928 2.683653 2.144071 3.254710 3.376384 1.083194 3.682421 3.379787 3.875189 2.143847 3.375869 4.157114 4.224950 4.432572 4.271680 4.254733 0.000000 4.077130 5.728767 5.660368 4.775437 3.881951 2.761431 3.525752 3.319061 2.154056 3.508129 3.742859 1.084747 3.379355 4.081172 4.281778 4.414300 2.158597 3.386482 6.985419 2.458015 3.695619 4.133605 0.000000 6.152418 8.128371 4.635640 3.543850 2.065677 2.721349 3.290774 4.238162 2.149871 5.478381 4.295522 3.376440 1.086018 6.520475 5.543504 6.520038 3.804604 3.260269 5.327307 3.726665 2.539100 3.640108 4.285898 0.000000 2.846805 2.863176 5.328149 5.530214 7.637618 5.388367 4.680684 3.416192 5.791375 2.155965 3.873503 5.391570 6.936460 1.081456 3.412224 2.157853 6.269204 7.322645 6.619904 4.997531 6.365735 4.956642 4.677537 7.484970 0.000000 5.622160 2.873392 5.017601 5.341798 5.572531 5.498005 4.649422 3.411399 5.080471 3.860080 2.152879 4.856330 5.416796 3.409623 1.082009 2.155183 5.008852 5.357280 6.218649 5.896949 6.414418 2.477202 4.983482 5.933255 4.304688 0.000000 6.458076 6.359744 7.380408 6.575480 3.373430 4.699783 5.415909 5.085263 3.394994 5.510639 4.829941 2.161406 3.801378 5.708846 5.039437 5.468506 1.083293 2.150281 8.669426 4.758135 5.474558 4.879964 2.507986 4.886789 6.355282 5.253724 0.000000 7.978912 7.790278 7.685990 6.864793 2.067411 5.332780 6.003803 5.998941 3.822018 6.884220 5.450972 3.383636 3.259006 7.266491 5.899622 6.797636 2.153201 1.084932 8.746221 5.834862 5.796633 4.983894 4.295417 4.126127 8.121327 5.836058 2.483162 0.000000 5.595468 7.599592 2.017852 3.234292 7.744781 5.604564 4.243384 4.543551 6.523741 5.179825 4.850191 7.494016 6.712548 5.988742 5.698439 6.199732 8.458315 8.528388 1.090139 6.183654 5.646513 4.797681 7.668562 6.228239 6.693759 6.237284 9.302691 9.416779 0.000000 5.117513 8.367194 2.090074 2.599471 7.519153 4.862206 3.789975 4.578788 6.041918 5.178795 5.288842 7.144074 6.318329 6.282764 6.371839 6.788171 8.257199 8.375992 1.093322 5.353358 4.644941 5.268752 7.283760 5.743195 6.934464 7.085133 9.161964 9.352985 1.786818 0.000000 5.975657 8.290319 2.090271 2.604928 6.625153 4.871949 3.794331 4.557666 5.682613 5.538555 4.832659 6.857597 5.594457 6.562756 5.966361 6.723652 7.747859 7.602137 1.093274 5.659905 4.665466 4.467325 7.237956 4.906616 7.407418 6.461323 8.706881 8.475122 1.787020 1.793048 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3256050 0.2513566 0.1846807 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.68D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05895514132 -1646.05895514 1 1.640795067131e+03 -7.103386802255e+03 2.202693958527e+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. PT834.800S Wed Nov 24 23:34:36 2021 GINC-CIBELES2-316 PAULAPLA 24-Nov-2021 0 Wavefunction pyrifenox_Z CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0589551 RMSD=2.221e-09 Dipole=-0.3514435,0.1944125,0.4289094 Quadrupole=-11.2748346,8.1224636,3.1523709,-5.5356768,3.155454,5.93601 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.9772259279 -1.5080384671 2.4585582449 0 -4.2423849446 1.1625038784 -0.9411573756 0 0.6529458131 -3.0368824058 -0.8747654421 0 1.61498024 -2.3234591124 -0.1394653086 0 3.4406776358 2.322166024 -1.2474374613 0 2.1103706217 -0.3344455037 1.0957580021 0 1.1749552785 -1.1985297138 0.2810415834 0 -0.1836362227 -0.6667116413 -0.0224858666 0 2.3125545496 1.0177857378 0.4465979761 0 -1.2252700259 -0.7161958338 0.9039082629 0 -0.4226545866 -0.0384289951 -1.248637579 0 1.5515713688 2.1299931387 0.8065302026 0 3.2374505218 1.1739538359 -0.5875660639 0 -2.4751011717 -0.1646332558 0.6400332794 0 -1.6592136627 0.523738045 -1.5439461407 0 -2.6688596495 0.4521528733 -0.5898662479 0 1.748163456 3.3316520122 0.1324585704 0 2.6975063827 3.3791675881 -0.8834438731 0 1.2084730982 -4.284732532 -1.3148160464 0 1.6759699507 -0.1974282934 2.0902726042 0 3.0617891199 -0.8564992826 1.2103742769 0 0.3795808897 0.0194402829 -1.9741578789 0 0.8148900875 2.0517801998 1.5989061896 0 3.8427751268 0.3267004004 -0.8960753082 0 -3.2696212487 -0.2163869097 1.3718852769 0 -1.8299055521 1.0112807287 -2.494687881 0 1.1762693127 4.2163840479 0.3848681355 0 2.8709337122 4.3012887344 -1.4281394783 0 0.4073841882 -4.7769530435 -1.8665213937 0 1.5038038348 -4.9005619803 -0.461066939 0 2.0649388058 -4.117776484 -1.9734811442 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_Z CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1613.8644562142 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 -0.0334283845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417668 0.000000 4.013212 6.450079 0.000000 3.759544 6.863190 1.405400 0.000000 6.922625 7.776122 6.052250 5.112984 0.000000 3.573205 6.837206 3.648317 2.393191 3.783896 0.000000 3.077216 6.034553 2.233366 1.279029 4.457022 1.511756 0.000000 2.737370 4.545704 2.654046 2.448166 4.854848 2.573585 1.490211 0.000000 4.609819 6.701794 4.576094 3.463235 2.417401 1.513544 2.496717 3.047711 0.000000 1.762236 4.004593 3.475192 3.426214 5.969171 3.362891 2.526201 1.394868 3.966362 0.000000 4.026239 4.015859 3.207401 3.256314 4.527444 3.464106 2.497621 1.398326 3.386854 2.395206 0.000000 4.728561 6.128652 5.507348 4.553259 2.797219 2.543495 3.390729 3.394079 1.394866 3.977577 3.580969 0.000000 5.851107 7.488197 4.949070 3.881379 1.339822 2.525699 3.261448 3.925710 1.396179 5.070802 3.911938 2.387405 0.000000 2.712084 2.717489 4.508781 4.690087 6.689032 4.611190 3.810607 2.437586 4.935299 1.391377 2.792050 4.637577 5.994336 0.000000 4.540183 2.728397 4.297895 4.560641 5.415824 4.681269 3.785406 2.430914 4.470044 2.778081 1.390078 4.291146 5.031378 2.430904 0.000000 3.999608 1.761813 4.825860 5.124272 6.423067 5.128461 4.272955 2.783903 5.119442 2.383349 2.391670 4.751538 5.950252 1.389468 1.390963 0.000000 6.021718 6.461000 6.540048 5.663211 2.405780 3.807809 4.568719 4.443284 2.402332 5.081487 4.239967 1.391763 2.718837 5.506143 4.722810 5.321970 0.000000 6.968315 7.285535 6.733944 5.851950 1.342403 4.248869 4.962812 5.040969 2.737394 5.945991 4.642062 2.393662 2.289553 6.452548 5.250786 6.119762 1.391247 0.000000 5.169687 7.715171 1.435056 2.322346 6.974123 4.714770 3.474555 4.086338 5.695461 4.855955 4.549291 6.765097 5.868807 5.862199 5.603349 6.164199 7.771434 7.819122 0.000000 2.982077 6.787187 4.230902 3.081470 4.539037 1.093863 2.127566 2.853438 2.140946 3.177070 3.946876 2.660895 3.389650 4.397233 4.985085 5.146129 4.036416 4.762202 5.340341 0.000000 4.277395 7.877590 3.860622 2.463188 4.035878 1.091272 2.130912 3.476888 2.158159 4.300289 4.342502 3.370903 2.717754 5.609021 5.637305 6.147664 4.519748 4.738950 4.643722 1.768924 0.000000 4.880890 4.871987 3.259525 3.222031 3.898844 3.541928 2.683653 2.144071 3.254710 3.376384 1.083194 3.682421 3.379787 3.875189 2.143847 3.375869 4.157114 4.224950 4.432572 4.271680 4.254733 0.000000 4.077130 5.728767 5.660368 4.775437 3.881951 2.761431 3.525752 3.319061 2.154056 3.508129 3.742859 1.084747 3.379355 4.081172 4.281778 4.414300 2.158597 3.386482 6.985419 2.458015 3.695619 4.133605 0.000000 6.152418 8.128371 4.635640 3.543850 2.065677 2.721349 3.290774 4.238162 2.149871 5.478381 4.295522 3.376440 1.086018 6.520475 5.543504 6.520038 3.804604 3.260269 5.327307 3.726665 2.539100 3.640108 4.285898 0.000000 2.846805 2.863176 5.328149 5.530214 7.637618 5.388367 4.680684 3.416192 5.791375 2.155965 3.873503 5.391570 6.936460 1.081456 3.412224 2.157853 6.269204 7.322645 6.619904 4.997531 6.365735 4.956642 4.677537 7.484970 0.000000 5.622160 2.873392 5.017601 5.341798 5.572531 5.498005 4.649422 3.411399 5.080471 3.860080 2.152879 4.856330 5.416796 3.409623 1.082009 2.155183 5.008852 5.357280 6.218649 5.896949 6.414418 2.477202 4.983482 5.933255 4.304688 0.000000 6.458076 6.359744 7.380408 6.575480 3.373430 4.699783 5.415909 5.085263 3.394994 5.510639 4.829941 2.161406 3.801378 5.708846 5.039437 5.468506 1.083293 2.150281 8.669426 4.758135 5.474558 4.879964 2.507986 4.886789 6.355282 5.253724 0.000000 7.978912 7.790278 7.685990 6.864793 2.067411 5.332780 6.003803 5.998941 3.822018 6.884220 5.450972 3.383636 3.259006 7.266491 5.899622 6.797636 2.153201 1.084932 8.746221 5.834862 5.796633 4.983894 4.295417 4.126127 8.121327 5.836058 2.483162 0.000000 5.595468 7.599592 2.017852 3.234292 7.744781 5.604564 4.243384 4.543551 6.523741 5.179825 4.850191 7.494016 6.712548 5.988742 5.698439 6.199732 8.458315 8.528388 1.090139 6.183654 5.646513 4.797681 7.668562 6.228239 6.693759 6.237284 9.302691 9.416779 0.000000 5.117513 8.367194 2.090074 2.599471 7.519153 4.862206 3.789975 4.578788 6.041918 5.178795 5.288842 7.144074 6.318329 6.282764 6.371839 6.788171 8.257199 8.375992 1.093322 5.353358 4.644941 5.268752 7.283760 5.743195 6.934464 7.085133 9.161964 9.352985 1.786818 0.000000 5.975657 8.290319 2.090271 2.604928 6.625153 4.871949 3.794331 4.557666 5.682613 5.538555 4.832659 6.857597 5.594457 6.562756 5.966361 6.723652 7.747859 7.602137 1.093274 5.659905 4.665466 4.467325 7.237956 4.906616 7.407418 6.461323 8.706881 8.475122 1.787020 1.793048 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3256050 0.2513566 0.1846807 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.34D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.68D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.05895514132 -1646.05895514 1 1.640795067131e+03 -7.103386802255e+03 2.202693958527e+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 4.9040 252.82 0.0170 0.000 72 77 0.30637 73 77 0.37028 73 79 -0.10455 74 77 -0.29550 75 77 -0.17700 76 77 -0.30582 -1645.87873588 2 Singlet-A 4.9992 248.01 0.0026 0.000 72 78 -0.15842 73 78 0.28612 74 78 0.19811 75 77 -0.19010 75 78 0.15481 75 79 -0.30920 76 77 0.18853 76 79 0.36658 3 Singlet-A 5.1160 242.35 0.0150 0.000 73 77 -0.11252 74 77 0.11266 75 78 0.23158 76 77 -0.21541 76 78 0.56947 4 Singlet-A 5.1607 240.25 0.1395 0.000 71 80 -0.10120 74 77 -0.26590 76 77 0.49406 76 78 0.26449 76 79 -0.15659 5 Singlet-A 5.2348 236.84 0.0195 0.000 72 80 0.18312 73 78 -0.14707 73 80 0.19172 74 77 -0.10343 74 78 0.10148 74 80 -0.17423 75 77 0.42758 75 78 0.21157 75 80 -0.11499 76 79 0.21727 6 Singlet-A 5.2585 235.78 0.0346 0.000 72 78 0.11943 72 80 -0.14945 73 78 0.16420 73 80 -0.20926 74 77 -0.29528 74 80 0.12928 75 77 0.31882 75 78 0.18285 75 79 -0.19520 76 79 -0.12281 76 80 0.19011 7 Singlet-A 5.3165 233.21 0.0030 0.000 72 78 0.11434 72 79 0.14188 73 80 -0.14131 74 78 -0.17944 74 80 0.10542 75 79 0.35744 75 80 0.10615 76 78 0.15647 76 79 0.42993 76 80 0.12636 8 Singlet-A 5.4197 228.77 0.0422 0.000 72 77 0.14050 73 77 0.26318 74 77 0.30710 74 78 -0.18556 75 78 0.39874 76 77 0.19897 76 79 -0.16370 9 Singlet-A 5.4567 227.22 0.0560 0.000 72 77 0.19281 72 78 -0.16519 73 77 0.14511 73 78 0.13961 73 79 -0.12793 74 77 0.19356 74 78 -0.15704 75 77 0.30330 75 78 -0.28641 75 79 -0.24189 76 78 0.19786 76 80 -0.15627 10 Singlet-A 5.4598 227.09 0.0217 0.000 72 78 0.18725 73 77 0.25220 74 77 0.18154 74 78 0.52985 75 77 0.13168 76 80 0.10846 PT24770.800S Wed Nov 24 23:51:57 2021 GINC-CIBELES2-316 PAULAPLA 24-Nov-2021 0 Electronic spectrum pyrifenox_Z CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0589551 RMSD=1.363e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.9772259279 -1.5080384671 2.4585582449 0 -4.2423849446 1.1625038784 -0.9411573756 0 0.6529458131 -3.0368824058 -0.8747654421 0 1.61498024 -2.3234591124 -0.1394653086 0 3.4406776358 2.322166024 -1.2474374613 0 2.1103706217 -0.3344455037 1.0957580021 0 1.1749552785 -1.1985297138 0.2810415834 0 -0.1836362227 -0.6667116413 -0.0224858666 0 2.3125545496 1.0177857378 0.4465979761 0 -1.2252700259 -0.7161958338 0.9039082629 0 -0.4226545866 -0.0384289951 -1.248637579 0 1.5515713688 2.1299931387 0.8065302026 0 3.2374505218 1.1739538359 -0.5875660639 0 -2.4751011717 -0.1646332558 0.6400332794 0 -1.6592136627 0.523738045 -1.5439461407 0 -2.6688596495 0.4521528733 -0.5898662479 0 1.748163456 3.3316520122 0.1324585704 0 2.6975063827 3.3791675881 -0.8834438731 0 1.2084730982 -4.284732532 -1.3148160464 0 1.6759699507 -0.1974282934 2.0902726042 0 3.0617891199 -0.8564992826 1.2103742769 0 0.3795808897 0.0194402829 -1.9741578789 0 0.8148900875 2.0517801998 1.5989061896 0 3.8427751268 0.3267004004 -0.8960753082 0 -3.2696212487 -0.2163869097 1.3718852769 0 -1.8299055521 1.0112807287 -2.494687881 0 1.1762693127 4.2163840479 0.3848681355 0 2.8709337122 4.3012887344 -1.4281394783 0 0.4073841882 -4.7769530435 -1.8665213937 0 1.5038038348 -4.9005619803 -0.461066939 0 2.0649388058 -4.117776484 -1.9734811442 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:19,17,12,15,11,18,6,14,13,9,16,8,10,7,2,1,5,4,3/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31ClClON2N2CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;;;s4s6;s7;s6;s1s8;s8;s9;s5s9;s10;s11;s2s14s15;s12;s5s17;s3;s6;s6;s11;s12;s13;s14;s15;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/water/CONF5/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_Z CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1613.8644562142 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 -0.0334283845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.417668 0.000000 4.013212 6.450079 0.000000 3.759544 6.863190 1.405400 0.000000 6.922625 7.776122 6.052250 5.112984 0.000000 3.573205 6.837206 3.648317 2.393191 3.783896 0.000000 3.077216 6.034553 2.233366 1.279029 4.457022 1.511756 0.000000 2.737370 4.545704 2.654046 2.448166 4.854848 2.573585 1.490211 0.000000 4.609819 6.701794 4.576094 3.463235 2.417401 1.513544 2.496717 3.047711 0.000000 1.762236 4.004593 3.475192 3.426214 5.969171 3.362891 2.526201 1.394868 3.966362 0.000000 4.026239 4.015859 3.207401 3.256314 4.527444 3.464106 2.497621 1.398326 3.386854 2.395206 0.000000 4.728561 6.128652 5.507348 4.553259 2.797219 2.543495 3.390729 3.394079 1.394866 3.977577 3.580969 0.000000 5.851107 7.488197 4.949070 3.881379 1.339822 2.525699 3.261448 3.925710 1.396179 5.070802 3.911938 2.387405 0.000000 2.712084 2.717489 4.508781 4.690087 6.689032 4.611190 3.810607 2.437586 4.935299 1.391377 2.792050 4.637577 5.994336 0.000000 4.540183 2.728397 4.297895 4.560641 5.415824 4.681269 3.785406 2.430914 4.470044 2.778081 1.390078 4.291146 5.031378 2.430904 0.000000 3.999608 1.761813 4.825860 5.124272 6.423067 5.128461 4.272955 2.783903 5.119442 2.383349 2.391670 4.751538 5.950252 1.389468 1.390963 0.000000 6.021718 6.461000 6.540048 5.663211 2.405780 3.807809 4.568719 4.443284 2.402332 5.081487 4.239967 1.391763 2.718837 5.506143 4.722810 5.321970 0.000000 6.968315 7.285535 6.733944 5.851950 1.342403 4.248869 4.962812 5.040969 2.737394 5.945991 4.642062 2.393662 2.289553 6.452548 5.250786 6.119762 1.391247 0.000000 5.169687 7.715171 1.435056 2.322346 6.974123 4.714770 3.474555 4.086338 5.695461 4.855955 4.549291 6.765097 5.868807 5.862199 5.603349 6.164199 7.771434 7.819122 0.000000 2.982077 6.787187 4.230902 3.081470 4.539037 1.093863 2.127566 2.853438 2.140946 3.177070 3.946876 2.660895 3.389650 4.397233 4.985085 5.146129 4.036416 4.762202 5.340341 0.000000 4.277395 7.877590 3.860622 2.463188 4.035878 1.091272 2.130912 3.476888 2.158159 4.300289 4.342502 3.370903 2.717754 5.609021 5.637305 6.147664 4.519748 4.738950 4.643722 1.768924 0.000000 4.880890 4.871987 3.259525 3.222031 3.898844 3.541928 2.683653 2.144071 3.254710 3.376384 1.083194 3.682421 3.379787 3.875189 2.143847 3.375869 4.157114 4.224950 4.432572 4.271680 4.254733 0.000000 4.077130 5.728767 5.660368 4.775437 3.881951 2.761431 3.525752 3.319061 2.154056 3.508129 3.742859 1.084747 3.379355 4.081172 4.281778 4.414300 2.158597 3.386482 6.985419 2.458015 3.695619 4.133605 0.000000 6.152418 8.128371 4.635640 3.543850 2.065677 2.721349 3.290774 4.238162 2.149871 5.478381 4.295522 3.376440 1.086018 6.520475 5.543504 6.520038 3.804604 3.260269 5.327307 3.726665 2.539100 3.640108 4.285898 0.000000 2.846805 2.863176 5.328149 5.530214 7.637618 5.388367 4.680684 3.416192 5.791375 2.155965 3.873503 5.391570 6.936460 1.081456 3.412224 2.157853 6.269204 7.322645 6.619904 4.997531 6.365735 4.956642 4.677537 7.484970 0.000000 5.622160 2.873392 5.017601 5.341798 5.572531 5.498005 4.649422 3.411399 5.080471 3.860080 2.152879 4.856330 5.416796 3.409623 1.082009 2.155183 5.008852 5.357280 6.218649 5.896949 6.414418 2.477202 4.983482 5.933255 4.304688 0.000000 6.458076 6.359744 7.380408 6.575480 3.373430 4.699783 5.415909 5.085263 3.394994 5.510639 4.829941 2.161406 3.801378 5.708846 5.039437 5.468506 1.083293 2.150281 8.669426 4.758135 5.474558 4.879964 2.507986 4.886789 6.355282 5.253724 0.000000 7.978912 7.790278 7.685990 6.864793 2.067411 5.332780 6.003803 5.998941 3.822018 6.884220 5.450972 3.383636 3.259006 7.266491 5.899622 6.797636 2.153201 1.084932 8.746221 5.834862 5.796633 4.983894 4.295417 4.126127 8.121327 5.836058 2.483162 0.000000 5.595468 7.599592 2.017852 3.234292 7.744781 5.604564 4.243384 4.543551 6.523741 5.179825 4.850191 7.494016 6.712548 5.988742 5.698439 6.199732 8.458315 8.528388 1.090139 6.183654 5.646513 4.797681 7.668562 6.228239 6.693759 6.237284 9.302691 9.416779 0.000000 5.117513 8.367194 2.090074 2.599471 7.519153 4.862206 3.789975 4.578788 6.041918 5.178795 5.288842 7.144074 6.318329 6.282764 6.371839 6.788171 8.257199 8.375992 1.093322 5.353358 4.644941 5.268752 7.283760 5.743195 6.934464 7.085133 9.161964 9.352985 1.786818 0.000000 5.975657 8.290319 2.090271 2.604928 6.625153 4.871949 3.794331 4.557666 5.682613 5.538555 4.832659 6.857597 5.594457 6.562756 5.966361 6.723652 7.747859 7.602137 1.093274 5.659905 4.665466 4.467325 7.237956 4.906616 7.407418 6.461323 8.706881 8.475122 1.787020 1.793048 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3256050 0.2513566 0.1846807 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 865 RedAO= T EigKep= 1.11D-06 NBF= 865 NBsUse= 862 1.00D-06 EigRej= 7.39D-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= 968 968 968 968 968 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.06245427174 -1646.11845212210 -0.055997850360 -1646.11842001246 0.000032109639 -1646.11879919420 -0.000379181742 -1646.11883166872 -0.000032474517 -1646.11883449580 -0.000002827083 -1646.11883475083 -0.000000255028 -1646.11883476817 -0.000000017343 -1646.11883476888 -0.000000000709 -1646.11883476932 -0.000000000441 -1646.11883476908 0.000000000249 -1646.11883476904 0.000000000034 -1646.11883477 12 1.640528113341e+03 -7.103485416644e+03 2.202999647077e+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. PT24580.800S Thu Nov 25 00:09:10 2021 GINC-CIBELES2-316 PAULAPLA 25-Nov-2021 0 Single Point pyrifenox_Z CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1188348 RMSD=4.504e-09 Dipole=-0.3618764,0.1931436,0.4168501 Quadrupole=-11.0746433,7.8904017,3.1842416,-5.1209336,3.1481673,5.9006312 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.9772259279 -1.5080384671 2.4585582449 0 -4.2423849446 1.1625038784 -0.9411573756 0 0.6529458131 -3.0368824058 -0.8747654421 0 1.61498024 -2.3234591124 -0.1394653086 0 3.4406776358 2.322166024 -1.2474374613 0 2.1103706217 -0.3344455037 1.0957580021 0 1.1749552785 -1.1985297138 0.2810415834 0 -0.1836362227 -0.6667116413 -0.0224858666 0 2.3125545496 1.0177857378 0.4465979761 0 -1.2252700259 -0.7161958338 0.9039082629 0 -0.4226545866 -0.0384289951 -1.248637579 0 1.5515713688 2.1299931387 0.8065302026 0 3.2374505218 1.1739538359 -0.5875660639 0 -2.4751011717 -0.1646332558 0.6400332794 0 -1.6592136627 0.523738045 -1.5439461407 0 -2.6688596495 0.4521528733 -0.5898662479 0 1.748163456 3.3316520122 0.1324585704 0 2.6975063827 3.3791675881 -0.8834438731 0 1.2084730982 -4.284732532 -1.3148160464 0 1.6759699507 -0.1974282934 2.0902726042 0 3.0617891199 -0.8564992826 1.2103742769 0 0.3795808897 0.0194402829 -1.9741578789 0 0.8148900875 2.0517801998 1.5989061896 0 3.8427751268 0.3267004004 -0.8960753082 0 -3.2696212487 -0.2163869097 1.3718852769 0 -1.8299055521 1.0112807287 -2.494687881 0 1.1762693127 4.2163840479 0.3848681355 0 2.8709337122 4.3012887344 -1.4281394783 0 0.4073841882 -4.7769530435 -1.8665213937 0 1.5038038348 -4.9005619803 -0.461066939 0 2.0649388058 -4.117776484 -1.9734811442