Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization pyrifenox_Z CONF15 gas EM64L-G16RevC.01 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 76 76 506 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H12Cl2N2O)] C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.06859999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6519,-1.3105,-2.6901;-4.3828,1.0171,.3747;.5619,-3.0792,.6854;1.5472,-2.3275,.1303;1.8747,3.2728,.401;2.1653,-.2622,-.8641;1.1486,-1.1882,-.259;-.2355,-.6807,-.0997;2.3532,.9569,-.0028;-1.1319,-.6665,-1.1603;-.6583,-.1602,1.1184;3.0684,.896,1.187;1.7776,2.1778,-.337;-2.4102,-.1483,-1.029;-1.9281,.3644,1.2778;-2.796,.3653,.1972;3.1799,2.0339,1.9671;2.5629,3.1977,1.529;1.0726,-4.3407,1.0514;3.1053,-.8042,-.9795;1.8369,.0358,-1.8633;.0267,-.158,1.9558;3.5285,-.0355,1.4966;1.2055,2.2691,-1.256;-3.0915,-.1482,-1.8679;-2.2393,.7703,2.2297;3.7334,2.0246,2.8963;2.6274,4.1078,2.1154;1.4339,-4.9009,.1858;.2434,-4.8822,1.5027;1.8826,-4.2574,1.7802; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2894678/Gau-6696.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2894678/" chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF15/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrifenox_Z CONF15 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7278 1.7247 1.3579 1.4093 1.2683 1.3241 1.3235 1.5023 1.5045 1.0911 1.0932 1.4828 1.3887 1.3905 1.3896 1.3905 1.3857 1.3832 1.0819 1.3841 1.0841 1.0864 1.3843 1.0807 1.3859 1.0807 1.3882 1.0816 1.0845 1.0925 1.0883 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 4 3 13 7 7 7 9 9 20 4 4 6 7 7 10 6 6 12 1 1 8 8 8 15 9 9 17 5 5 9 10 10 16 11 11 16 2 2 14 12 12 18 5 5 17 3 3 3 29 29 30 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 19 7 18 9 20 21 20 21 21 6 8 8 10 11 11 12 13 13 8 14 14 15 22 22 17 23 23 9 24 24 16 25 25 16 26 26 14 15 15 18 27 27 17 28 28 29 30 31 30 31 31 109.7975 113.2481 117.7894 110.6919 108.6307 109.4462 110.8197 109.8675 107.3082 117.6868 124.5978 117.6465 121.6002 120.3976 117.968 121.2634 121.4783 117.2153 119.5435 118.6568 121.7997 121.4669 119.0984 119.432 119.2083 120.0399 120.7515 124.1807 116.1442 119.6752 118.6706 120.5323 120.7969 119.035 120.5505 120.4143 119.1941 119.7468 121.059 118.3995 121.2203 120.3802 123.2059 116.3634 120.4307 111.9024 106.0772 111.9392 108.9901 108.8036 109.0336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 178.1173 -62.2627 178.9954 60.1806 178.7823 1.8783 -0.0677 179.902 -0.0277 -179.9849 -114.8994 62.2239 6.9904 -175.8864 123.8615 -59.0152 75.0029 -102.5464 -45.5929 136.8578 -164.0073 18.4434 -102.2645 79.9072 80.8303 -96.998 2.4334 -177.5912 -179.6875 0.2879 177.5717 -1.826 -0.334 -179.7317 -178.007 1.7884 -0.3572 179.4383 177.9061 -2.0626 0.2617 -179.707 179.8735 0.0154 -0.1021 -179.9602 0.194 -179.6469 179.5898 -0.2511 0.2761 -179.662 -179.5179 0.544 179.8612 -0.0474 -0.2811 179.8103 -179.9059 0.0022 -0.0648 179.8433 -0.0797 179.8758 179.8589 -0.1856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1622.6439039410 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= 1.19D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.05D-07 NBFU= 504 Berny optimization. local minimum Step number 13 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00246 0.00694 0.01566 0.01594 0.01705 0.01852 0.01887 0.02202 0.02238 0.02259 0.02268 0.02275 0.02275 0.02285 0.02289 0.02291 0.02297 0.02303 0.02372 0.02389 0.02598 0.02745 0.04460 0.05320 0.06597 0.09727 0.10286 0.10793 0.13101 0.14975 0.15973 0.15990 0.15996 0.16001 0.16001 0.16023 0.16027 0.16041 0.16479 0.20152 0.20871 0.22007 0.22240 0.22956 0.23443 0.24196 0.24540 0.24746 0.24913 0.24989 0.25041 0.25495 0.27047 0.28639 0.31260 0.32200 0.32878 0.33207 0.34433 0.34507 0.34509 0.34714 0.35084 0.35120 0.35283 0.35514 0.35568 0.35779 0.35835 0.35924 0.36222 0.42651 0.43354 0.43525 0.44188 0.45931 0.47564 0.47758 0.47866 0.48161 0.49130 0.50356 0.53636 0.59891 0.61816 0.82557 -3.06379106e-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 3.32416 3.31723 2.63702 2.69805 2.41421 2.52446 2.52417 2.86005 2.86221 2.06315 2.06661 2.81671 2.63753 2.64241 2.63798 2.64151 2.63044 2.62506 2.04634 2.62772 2.05095 2.05501 2.62604 2.04276 2.63008 2.04431 2.63620 2.04803 2.05272 2.06705 2.06003 2.06757 1.90913 1.96689 2.04915 1.93438 1.89128 1.90045 1.93415 1.91825 1.88419 2.04658 2.17351 2.06119 2.13300 2.09183 2.05757 2.11654 2.11740 2.04827 2.09476 2.06083 2.12754 2.12094 2.07302 2.08921 2.07989 2.09383 2.10945 2.16847 2.02550 2.08921 2.06745 2.10479 2.11095 2.07435 2.11016 2.09867 2.07717 2.08750 2.11851 2.06899 2.11454 2.09965 2.15159 2.02852 2.10308 1.93542 1.83785 1.93611 1.91858 1.91505 1.91965 3.08800 -1.07524 3.13350 1.05741 3.11376 0.04005 0.00032 3.13848 0.00062 -3.14152 -1.95521 1.12301 0.17062 -3.03435 2.21589 -0.98908 1.36672 -1.72610 -0.73378 2.45658 -2.81493 0.37543 -1.85665 1.32860 1.35334 -1.74460 0.05447 -3.09811 -3.12996 0.00064 3.09515 -0.03901 -0.00465 -3.13881 -3.10022 0.03589 -0.00553 3.13058 3.09684 -0.04120 0.00217 -3.13587 3.13466 -0.00573 0.00385 -3.13654 0.00402 -3.13382 3.13811 0.00027 0.00645 -3.13535 -3.12961 0.01178 3.13706 -0.00454 -0.00574 3.13585 -3.14089 0.00070 -0.00303 3.13856 -0.00406 3.13811 3.13774 -0.00328 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00011 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00021 -0.00009 -0.00021 -0.00008 -0.00023 -0.00011 0.00026 0.00027 0.00026 0.00027 0.00027 0.00028 0.00025 0.00023 0.00012 0.00010 -0.00006 -0.00003 -0.00004 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00003 0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 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0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00004 -0.00005 -0.00001 0.00002 -0.00000 0.00002 -0.00004 0.00004 -0.00004 0.00005 -0.00005 0.00004 0.00035 0.00037 0.00034 0.00036 0.00034 0.00036 0.00028 0.00028 0.00019 0.00019 -0.00006 -0.00001 -0.00006 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 -0.00001 -0.00005 0.00001 -0.00002 0.00004 0.00004 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 3.32414 3.31721 2.63707 2.69802 2.41419 2.52445 2.52417 2.86007 2.86221 2.06315 2.06662 2.81672 2.63753 2.64241 2.63798 2.64152 2.63045 2.62506 2.04635 2.62773 2.05095 2.05501 2.62604 2.04276 2.63008 2.04431 2.63621 2.04803 2.05272 2.06705 2.06004 2.06757 1.90913 1.96687 2.04916 1.93438 1.89128 1.90043 1.93416 1.91826 1.88418 2.04659 2.17352 2.06117 2.13297 2.09185 2.05758 2.11655 2.11740 2.04826 2.09476 2.06085 2.12753 2.12093 2.07303 2.08920 2.07989 2.09383 2.10945 2.16847 2.02551 2.08920 2.06746 2.10478 2.11094 2.07436 2.11015 2.09867 2.07718 2.08751 2.11850 2.06899 2.11454 2.09966 2.15158 2.02853 2.10307 1.93543 1.83786 1.93612 1.91856 1.91505 1.91963 3.08800 -1.07524 3.13350 1.05741 3.11380 0.03999 0.00031 3.13850 0.00062 -3.14150 -1.95525 1.12305 0.17058 -3.03430 2.21584 -0.98904 1.36707 -1.72573 -0.73344 2.45694 -2.81459 0.37579 -1.85637 1.32888 1.35353 -1.74441 0.05441 -3.09813 -3.13001 0.00063 3.09517 -0.03898 -0.00463 -3.13879 -3.10019 0.03591 -0.00553 3.13057 3.09682 -0.04125 0.00218 -3.13589 3.13470 -0.00570 0.00385 -3.13655 0.00401 -3.13382 3.13810 0.00027 0.00644 -3.13535 -3.12962 0.01178 3.13706 -0.00453 -0.00573 3.13586 -3.14089 0.00070 -0.00304 3.13855 -0.00404 3.13810 3.13774 -0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001206 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.191438e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7591 1.7554 1.3954 1.4277 1.2775 1.3359 1.3357 1.5135 1.5146 1.0918 1.0936 1.4905 1.3957 1.3983 1.396 1.3978 1.392 1.3891 1.0829 1.3905 1.0853 1.0875 1.3896 1.081 1.3918 1.0818 1.395 1.0838 1.0863 1.0938 1.0901 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 109.3852 112.6946 117.4077 110.8318 108.3622 108.8878 110.8188 109.9077 107.956 117.2602 124.5327 118.0975 122.2117 119.8532 117.8898 121.2691 121.318 117.357 120.0211 118.0768 121.8992 121.5207 118.7753 119.7026 119.1687 119.9677 120.8628 124.2443 116.0527 119.7026 118.4561 120.5954 120.9485 118.8517 120.903 120.2449 119.0133 119.6052 121.3815 118.5444 121.1543 120.3013 123.277 116.2256 120.4974 110.8913 105.3013 110.9308 109.9264 109.7244 109.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 176.9294 -61.6066 179.5362 60.5852 178.4055 2.2945 0.0184 179.8215 0.0358 -179.9957 -112.0252 64.3435 9.7758 -173.8556 126.9614 -56.67 78.3075 -98.8984 -42.0426 140.7515 -161.2836 21.5105 -106.3783 76.123 77.5407 -99.958 3.1211 -177.5088 -179.3334 0.0367 177.3392 -2.2348 -0.2665 -179.8405 -177.6294 2.0563 -0.3169 179.3688 177.4357 -2.3607 0.1246 -179.6718 179.6025 -0.3285 0.2206 -179.7104 0.2301 -179.5546 179.8003 0.0156 0.3694 -179.6421 -179.3134 0.6751 179.7402 -0.26 -0.329 179.6708 -179.96 0.0402 -0.1738 179.8264 -0.2323 179.8004 179.7791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0331953851 0 0 0 0 0 0 0 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2.141417 3.339230 3.373717 1.082879 3.499229 3.755362 3.868756 2.143127 3.377838 4.036313 4.362708 4.327537 4.349771 4.262922 0.000000 6.132009 8.258657 4.425665 3.359240 3.879621 2.747497 3.248415 4.269996 2.154108 5.508963 4.392109 1.085316 3.379105 6.587389 5.667941 6.633576 2.158666 3.388979 5.059504 2.603331 3.765376 3.751967 0.000000 4.236071 5.913835 5.704914 4.790916 2.059914 2.746629 3.567653 3.425268 2.154738 3.677057 3.833238 3.379126 1.087464 4.279320 4.408731 4.595614 3.803260 3.251847 7.002701 3.661557 2.425655 4.176443 4.289817 0.000000 2.838961 2.862278 5.405977 5.561031 6.449921 5.368385 4.679518 3.414055 5.898702 2.153554 3.866858 7.048198 5.596258 1.080984 3.406585 2.155147 7.767907 7.459283 6.686465 6.303542 4.917251 4.949725 7.544631 4.890746 0.000000 5.618413 2.865634 4.950763 5.315251 5.221535 5.536537 4.654231 3.413933 5.211428 3.859646 2.154889 5.599798 5.012474 3.402278 1.081804 2.150373 5.784067 5.581693 6.159926 6.483649 5.857142 2.481316 6.087303 5.089448 4.296592 0.000000 7.926729 8.783537 6.462929 5.613865 3.371438 4.693473 5.249989 5.785114 3.395906 6.989502 5.408679 2.160421 3.799161 7.748775 6.333170 7.441247 1.083769 2.155517 7.186365 4.843009 5.512753 4.630838 2.507990 4.885818 8.728845 6.397645 0.000000 7.997262 7.998633 7.624658 6.812204 2.060703 5.335919 6.015700 6.069611 3.823371 6.956999 5.588324 3.386838 3.251996 7.383841 6.086239 6.971266 2.159651 1.086253 8.663999 5.855089 5.777811 5.131901 4.301175 4.114856 8.233276 6.066411 2.493104 0.000000 5.190121 8.334077 2.085362 2.588549 8.186787 4.835003 3.762141 4.552268 5.943866 5.190399 5.222330 6.120484 7.104624 6.284273 6.309800 6.762182 7.375173 8.283701 1.093835 4.591600 5.399843 5.167050 5.487722 7.312378 6.953533 7.006716 7.792605 9.281602 0.000000 5.743783 7.614568 2.012034 3.217569 8.390921 5.583801 4.229436 4.548162 6.427137 5.254845 4.783268 6.505587 7.458420 6.057575 5.647634 6.217383 7.577963 8.424402 1.090122 5.611922 6.222255 4.658685 5.960221 7.708830 6.795392 6.150547 7.929084 9.330881 1.788189 0.000000 6.066626 8.345301 2.086054 2.581133 7.636581 4.838470 3.786946 4.584088 5.546086 5.602432 4.832756 5.347765 6.763387 6.630820 5.984176 6.778136 6.431398 7.473264 1.094109 4.631729 5.679980 4.418630 4.604150 7.211011 7.489598 6.466018 6.656129 8.377932 1.789236 1.789086 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4741,1.424,2.3351;-3.9845,-2.2272,-.7731;-.0152,2.8436,-1.2751;.9985,2.4796,-.3878;2.5528,-2.8116,.6167;1.8095,.8646,1.1704;.7579,1.3764,.2097;-.4411,.5259,-.0367;2.457,-.397,.6382;-1.4948,.4434,.8748;-.5101,-.2627,-1.1893;3.4357,-.3453,-.3558;2.0575,-1.6611,1.0811;-2.5879,-.3918,.6619;-1.5856,-1.1091,-1.4269;-2.6163,-1.1637,-.4932;3.9655,-1.5331,-.8478;3.4904,-2.739,-.3319;.2903,4.1153,-1.8477;2.5532,1.6504,1.3167;1.3382,.6623,2.1363;.301,-.2119,-1.905;3.77,.6139,-.7382;1.2936,-1.746,1.8505;-3.3948,-.4357,1.3799;-1.6253,-1.7203,-2.3187;4.7307,-1.5303,-1.6153;3.8796,-3.6856,-.6956;.3444,4.8879,-1.0754;-.5328,4.3288,-2.5298;1.2339,4.0787,-2.4003; 0.3337424 0.2389671 0.1823683 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. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.66D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 5.77767805e-01 7.71991154e-01 -7.73861280e-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 0.002834783 -0.005398345 -0.013466267 -0.013381445 0.005498575 0.001507426 -0.016718308 -0.005547693 0.006759211 0.018079586 0.001728158 -0.004632697 -0.005590341 0.010765446 -0.003727442 0.003632042 -0.000512586 -0.004360014 -0.001475456 0.008094521 -0.003653945 0.000900331 -0.001380817 0.001366029 0.001397629 -0.000870510 -0.001163693 -0.001648885 0.002624608 0.004403883 0.002859730 0.000430417 0.004692207 0.002795227 -0.004466116 0.002075678 -0.003177347 -0.003471896 -0.007680305 -0.003488491 -0.000144755 -0.003979794 -0.000207774 0.001453725 0.005171515 0.005873736 -0.002354879 -0.000687500 0.002685785 -0.000766033 0.004184644 0.003015012 0.004393559 0.007911361 0.002266502 -0.012828814 0.004433580 0.000569369 -0.000763518 0.000308382 -0.001118132 0.000104746 -0.000424066 0.000834969 -0.000230945 0.000421995 0.000307654 -0.000984200 0.000098683 -0.000639478 -0.000196827 -0.000984199 -0.000252675 -0.000024260 -0.000405455 -0.000731421 0.000540008 0.000639976 0.000830532 -0.000021031 0.001335272 0.000203826 0.001267089 0.000962256 0.000207477 0.000806879 -0.002429833 -0.001913912 0.000116050 0.000449238 0.001049473 0.002139443 0.000873873 0.018079586 0.004666940 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1646.04554918591 -1646.04555045867 -0.000001272760 -1646.04555040067 0.000000057999 -1646.04555049097 -0.000000090298 -1646.04555049301 -0.000000002037 -1646.04555049341 -0.000000000401 -1646.04555049325 0.000000000160 -1646.04555049340 -0.000000000154 -1646.04555049334 0.000000000061 -1646.04555049 9 1.640832769018e+03 -7.091928831692e+03 2.196928224974e+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) PT64371.200S 2021-11-24T09:01:20.000 Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.409047 0.401244 0.080686 -0.151585 -0.042090 -0.773787 -0.228531 0.743192 1.213535 -0.593575 -0.729087 -0.232474 -0.763392 -0.289859 -0.762498 0.472491 -0.140432 -0.143168 -0.216365 0.177416 0.165841 0.129583 0.134747 0.125730 0.163685 0.148468 0.130084 0.132948 0.144655 0.153288 0.140204 -0.00000 -101.56898 -101.56536 -19.17515 -14.37665 -14.31900 -10.26160 -10.25804 -10.23627 -10.22314 -10.21697 -10.21537 -10.21492 -10.20916 -10.20699 -10.20345 -10.20330 -10.20135 -10.20038 -10.19388 -9.48371 -9.47990 -7.24831 -7.24456 -7.23855 -7.23813 -7.23471 -7.23435 -1.10278 -0.95498 -0.92893 -0.90325 -0.88516 -0.84223 -0.83056 -0.79159 -0.77344 -0.75969 -0.73287 -0.68465 -0.64754 -0.64333 -0.63268 -0.62233 -0.57771 -0.54852 -0.53349 -0.51443 -0.50699 -0.49820 -0.49088 -0.47739 -0.47369 -0.47067 -0.45592 -0.43938 -0.43247 -0.42508 -0.41871 -0.41150 -0.40921 -0.40000 -0.39624 -0.38691 -0.38076 -0.37652 -0.36648 -0.33532 -0.33422 -0.32682 -0.30137 -0.29432 -0.27906 -0.27174 -0.26873 -0.26507 -0.25851 -0.05009 -0.04468 -0.04250 -0.03751 -0.01516 -0.00989 -0.00293 0.00756 0.01152 0.01386 0.01952 0.02501 0.02948 0.03485 0.03666 0.04355 0.04561 0.05111 0.05598 0.06165 0.06400 0.06642 0.07117 0.07846 0.08066 0.08574 0.08929 0.09531 0.09746 0.10113 0.10334 0.10942 0.11138 0.11591 0.11645 0.12126 0.12580 0.12688 0.13090 0.13421 0.13702 0.14055 0.14350 0.14671 0.14853 0.15613 0.15913 0.16258 0.16796 0.17034 0.17218 0.18075 0.18131 0.18281 0.18548 0.18886 0.19120 0.19494 0.19717 0.20112 0.20270 0.20432 0.20768 0.20834 0.21368 0.22167 0.22481 0.22620 0.22717 0.22924 0.23487 0.23785 0.24239 0.24942 0.25037 0.25331 0.25708 0.25797 0.25897 0.26580 0.26867 0.27223 0.27564 0.28299 0.28564 0.29070 0.29386 0.29934 0.30735 0.31112 0.31164 0.31334 0.32209 0.32364 0.32947 0.33719 0.34229 0.34904 0.35364 0.36192 0.36440 0.37102 0.37462 0.37909 0.38977 0.39168 0.42454 0.42644 0.43407 0.45571 0.46120 0.46536 0.46882 0.48213 0.48373 0.48566 0.49263 0.49901 0.50527 0.51451 0.51724 0.52846 0.53850 0.54819 0.55204 0.55724 0.56395 0.56995 0.57633 0.57928 0.58911 0.59198 0.59435 0.60266 0.61361 0.62186 0.63025 0.63456 0.63963 0.64327 0.65111 0.65506 0.66252 0.66842 0.67065 0.67902 0.68597 0.69690 0.69942 0.70576 0.71268 0.71435 0.72459 0.72862 0.73698 0.74172 0.75087 0.75478 0.76767 0.77146 0.78144 0.79580 0.80377 0.81228 0.81444 0.82067 0.83198 0.83713 0.84589 0.85089 0.85576 0.85637 0.86112 0.86720 0.87600 0.87670 0.88529 0.89637 0.90561 0.90891 0.91570 0.92696 0.93354 0.93617 0.94739 0.95828 0.96890 0.97147 0.98488 0.98727 1.00131 1.00688 1.01488 1.02434 1.02636 1.03729 1.05060 1.05362 1.07208 1.07482 1.08190 1.08835 1.10316 1.10724 1.12477 1.13396 1.15660 1.16750 1.18673 1.19510 1.20191 1.21802 1.23336 1.24565 1.26298 1.27202 1.29562 1.30128 1.31849 1.34012 1.36493 1.38103 1.40912 1.41740 1.43368 1.45814 1.46059 1.48315 1.49037 1.51666 1.52057 1.53785 1.54048 1.54933 1.55801 1.56009 1.56075 1.56929 1.57379 1.58097 1.59083 1.60171 1.61016 1.62630 1.63920 1.64248 1.65426 1.66030 1.66886 1.67210 1.68684 1.70264 1.71172 1.73682 1.74481 1.75746 1.76502 1.76952 1.77838 1.79885 1.80351 1.82682 1.84206 1.84792 1.86262 1.87483 1.88994 1.89450 1.90982 1.92538 1.92937 1.94577 1.95080 1.95703 1.96574 1.97341 1.97848 1.99667 2.00930 2.02295 2.03936 2.05631 2.07405 2.07848 2.10343 2.10807 2.11859 2.13338 2.14958 2.16507 2.18958 2.20672 2.22660 2.23768 2.26177 2.27737 2.28204 2.30102 2.30995 2.32638 2.35068 2.36991 2.39032 2.40298 2.41619 2.41903 2.42976 2.43764 2.45573 2.46411 2.47809 2.49188 2.52201 2.52632 2.54741 2.55579 2.56309 2.56661 2.58083 2.59400 2.61574 2.63523 2.64914 2.66587 2.68844 2.69707 2.70159 2.70973 2.73298 2.73460 2.75350 2.75470 2.76471 2.77748 2.78360 2.79239 2.79927 2.81020 2.82360 2.83172 2.84818 2.85262 2.86578 2.89032 2.89430 2.91886 2.93246 2.95054 2.96672 2.98032 2.99562 3.00043 3.02004 3.02760 3.03784 3.08278 3.11026 3.12739 3.14588 3.16115 3.16610 3.21877 3.24165 3.26902 3.33099 3.34076 3.35466 3.37568 3.47081 3.48370 3.50458 3.51847 3.55328 3.61970 3.63848 3.69332 3.75576 3.77570 3.77854 3.80800 3.82802 3.87499 3.95718 3.97692 4.01205 4.01614 4.07578 4.07703 4.11569 4.13820 4.25164 4.29074 4.36008 4.42892 4.48496 4.71909 4.82219 5.03456 5.22198 5.47649 5.73346 9.77552 9.81448 23.50315 23.68286 23.86353 23.87671 23.91493 23.92640 23.93812 23.95578 24.01193 24.04203 24.05837 24.08087 24.13197 24.14822 25.83524 25.91498 26.10522 26.28565 26.59767 26.75147 35.56469 35.65425 49.91201 215.76751 215.81473 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.417676 0.414542 0.054680 -0.138920 -0.033424 -0.751273 -0.305000 0.775084 1.182285 -0.568390 -0.685971 -0.191723 -0.803519 -0.285116 -0.793200 0.456618 -0.153490 -0.145619 -0.216959 0.176543 0.168360 0.131978 0.135561 0.131615 0.166853 0.151039 0.131855 0.135402 0.146237 0.154788 0.141488 -0.00000 6.60746315e-01 7.75907640e-01 -7.42792025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6794 1.9722 -1.8880 3.2054 -122.2833 -128.8186 -119.4853 1.2637 -6.4837 0.8508 1.2458 -5.2895 4.0437 1.2637 -6.4837 0.8508 17.9752 76.9928 -9.6697 -10.0094 4.9966 -15.2162 -2.5559 12.5212 -37.0592 15.6177 -4312.6762 -2799.5240 -1181.5832 -20.1594 -155.1313 33.1219 -36.2536 -6.8053 -5.5091 -1220.2154 -917.9126 -630.3069 48.7584 -46.7275 22.8540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1646.0455505 6.438E-9 5.656E-6 -0.2906804,-4.4814335,4.7721139,-0.8009507,3.8810133,-0.1631766 C01 [X(C14H12Cl2N2O1)] 0.7103587 -0.7600221 0.712822 0.000000153 0.000001921 0.000004429 0.000003708 -0.000002020 -0.000000716 -0.000006654 -0.000020752 0.000011104 0.000015342 0.000005456 -0.000007350 -0.000001864 0.000002519 -0.000001523 0.000004782 0.000004241 -0.000001371 -0.000003266 -0.000006673 0.000000419 -0.000004546 0.000005433 0.000010167 0.000002674 -0.000005005 -0.000000751 0.000002261 -0.000008421 -0.000020728 0.000003592 0.000000968 -0.000000330 0.000002014 -0.000001307 0.000000257 -0.000007480 0.000004104 0.000000273 0.000005858 -0.000000480 0.000007210 0.000005336 -0.000002202 0.000001345 -0.000018087 0.000005839 -0.000000691 0.000002456 -0.000001876 0.000003870 -0.000001000 0.000005749 -0.000001630 -0.000008315 0.000020249 -0.000005982 0.000000208 -0.000000695 0.000000513 -0.000002172 -0.000000130 -0.000000479 0.000000280 0.000000106 0.000000303 0.000000251 -0.000000066 0.000000187 0.000000888 -0.000000560 -0.000001267 -0.000001023 -0.000000694 -0.000002030 -0.000000612 0.000000135 0.000001214 0.000000278 -0.000000205 0.000000407 -0.000000615 0.000000081 0.000001200 0.000002478 -0.000003253 -0.000001649 -0.000000355 -0.000001028 0.000000843 0.000003430 -0.000001434 0.000002757 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6371,-1.2347,-2.7827;-4.4584,.9921,.3371;.5432,-3.0753,.7382;1.5579,-2.3105,.1613;1.8473,3.2792,.4672;2.1661,-.2508,-.8786;1.1414,-1.1807,-.2657;-.2586,-.6885,-.1261;2.3765,.9692,-.006;-1.1396,-.6348,-1.2072;-.7091,-.2125,1.1091;3.1651,.91,1.1444;1.7428,2.1827,-.2886;-2.4293,-.1266,-1.0806;-1.9889,.3046,1.2652;-2.8373,.3417,.1625;3.2884,2.0433,1.9406;2.6091,3.2014,1.5616;1.0685,-4.3454,1.1245;3.0995,-.8029,-1.0052;1.8185,.0555,-1.8693;-.0365,-.245,1.9571;3.6682,-.0143,1.4098;1.115,2.2697,-1.1722;-3.0959,-.0993,-1.9311;-2.3247,.6767,2.2238;3.8969,2.035,2.8374;2.6805,4.1038,2.162;1.4404,-4.8947,.2548;.2297,-4.88,1.5707;1.8712,-4.2294,1.8589; Gaussian 16 GINC-DEPAZ16 PAULAPLA Optimization pyrifenox_Z CONF15 gas EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.06859999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6371,-1.2347,-2.7827;-4.4584,.9921,.3371;.5432,-3.0753,.7382;1.5579,-2.3105,.1613;1.8473,3.2792,.4672;2.1661,-.2508,-.8786;1.1414,-1.1807,-.2657;-.2586,-.6885,-.1261;2.3765,.9692,-.006;-1.1396,-.6348,-1.2072;-.7091,-.2125,1.1091;3.1651,.91,1.1444;1.7428,2.1827,-.2886;-2.4293,-.1266,-1.0806;-1.9889,.3046,1.2652;-2.8373,.3417,.1625;3.2884,2.0433,1.9406;2.6091,3.2014,1.5616;1.0685,-4.3454,1.1245;3.0995,-.8029,-1.0052;1.8185,.0555,-1.8693;-.0365,-.245,1.9571;3.6682,-.0143,1.4098;1.115,2.2697,-1.1722;-3.0959,-.0993,-1.9311;-2.3247,.6767,2.2238;3.8969,2.035,2.8374;2.6805,4.1038,2.162;1.4404,-4.8947,.2548;.2297,-4.88,1.5707;1.8712,-4.2294,1.8589; Optimization pyrifenox_Z CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF15/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 5 5 6 6 6 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 10 16 4 19 7 13 18 7 9 20 21 8 10 11 12 13 14 15 22 17 23 24 16 25 16 26 18 27 28 29 30 31 1.7591 1.7554 1.3954 1.4277 1.2775 1.3359 1.3357 1.5135 1.5146 1.0918 1.0936 1.4905 1.3957 1.3983 1.396 1.3978 1.392 1.3891 1.0829 1.3905 1.0853 1.0875 1.3896 1.081 1.3918 1.0818 1.395 1.0838 1.0863 1.0938 1.0901 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 109.3852 112.6946 117.4077 110.8318 108.3622 108.8878 110.8188 109.9077 107.956 117.2602 124.5327 118.0975 122.2117 119.8532 117.8898 121.2691 121.318 117.357 120.0211 118.0768 121.8992 121.5207 118.7753 119.7026 119.1687 119.9677 120.8628 124.2443 116.0527 119.7026 118.4561 120.5954 120.9485 118.8517 120.903 120.2449 119.0133 119.6052 121.3815 118.5444 121.1543 120.3013 123.277 116.2256 120.4974 110.8913 105.3013 110.9308 109.9264 109.7244 109.9878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 19 4 4 4 3 3 18 18 13 13 9 9 20 20 21 21 7 7 20 20 21 21 4 4 6 6 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 1 1 8 8 8 8 22 22 9 9 23 23 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 4 19 19 19 7 7 13 13 18 18 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 7 29 30 31 6 8 9 24 17 28 4 8 4 8 4 8 12 13 12 13 12 13 10 11 10 11 1 14 1 14 15 22 15 22 17 23 17 23 5 24 5 24 16 25 16 25 16 26 16 26 18 27 18 27 2 15 2 15 2 14 2 14 5 28 5 28 176.9294 -61.6066 179.5362 60.5852 178.4055 2.2945 0.0184 179.8215 0.0358 -179.9957 -112.0252 64.3435 9.7758 -173.8556 126.9614 -56.67 78.3075 -98.8984 -42.0426 140.7515 -161.2836 21.5105 -106.3783 76.123 77.5407 -99.958 3.1211 -177.5088 -179.3334 0.0367 177.3392 -2.2348 -0.2665 -179.8405 -177.6294 2.0563 -0.3169 179.3688 177.4357 -2.3607 0.1246 -179.6718 179.6025 -0.3285 0.2206 -179.7104 0.2301 -179.5546 179.8003 0.0156 0.3694 -179.6421 -179.3134 0.6751 179.7402 -0.26 -0.329 179.6708 -179.96 0.0402 -0.1738 179.8264 -0.2323 179.8004 179.7791 -0.1881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00107 0.00268 0.00292 0.00364 0.01441 0.01453 0.01593 0.01667 0.01684 0.01742 0.01882 0.01973 0.02177 0.02418 0.02427 0.02447 0.02701 0.02762 0.02978 0.03011 0.03209 0.03437 0.03825 0.04671 0.05173 0.05868 0.08140 0.08464 0.08487 0.10943 0.11272 0.11637 0.11829 0.11948 0.12272 0.12960 0.12977 0.13241 0.15647 0.16025 0.16945 0.17368 0.17603 0.18017 0.18398 0.18478 0.18555 0.19077 0.19520 0.19693 0.20903 0.22054 0.22368 0.22789 0.25170 0.25749 0.27434 0.28293 0.29495 0.30967 0.31888 0.32158 0.32849 0.33553 0.33738 0.34146 0.34186 0.34614 0.34893 0.35410 0.35736 0.35936 0.36241 0.36493 0.36967 0.41569 0.41698 0.43178 0.43253 0.46277 0.46389 0.46826 0.47186 0.49720 0.50702 0.54510 0.71967 Angle between quadratic step and forces= 79.14 degrees. 1 2 0.00075901 0.00000026 0.00000017 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 3.32416 3.31723 2.63702 2.69805 2.41421 2.52446 2.52417 2.86005 2.86221 2.06315 2.06661 2.81671 2.63753 2.64241 2.63798 2.64151 2.63044 2.62506 2.04634 2.62772 2.05095 2.05501 2.62604 2.04276 2.63008 2.04431 2.63620 2.04803 2.05272 2.06705 2.06003 2.06757 1.90913 1.96689 2.04915 1.93438 1.89128 1.90045 1.93415 1.91825 1.88419 2.04658 2.17351 2.06119 2.13300 2.09183 2.05757 2.11654 2.11740 2.04827 2.09476 2.06083 2.12754 2.12094 2.07302 2.08921 2.07989 2.09383 2.10945 2.16847 2.02550 2.08921 2.06745 2.10479 2.11095 2.07435 2.11016 2.09867 2.07717 2.08750 2.11851 2.06899 2.11454 2.09965 2.15159 2.02852 2.10308 1.93542 1.83785 1.93611 1.91858 1.91505 1.91965 3.08800 -1.07524 3.13350 1.05741 3.11376 0.04005 0.00032 3.13848 0.00062 -3.14152 -1.95521 1.12301 0.17062 -3.03435 2.21589 -0.98908 1.36672 -1.72610 -0.73378 2.45658 -2.81493 0.37543 -1.85665 1.32860 1.35334 -1.74460 0.05447 -3.09811 -3.12996 0.00064 3.09515 -0.03901 -0.00465 -3.13881 -3.10022 0.03589 -0.00553 3.13058 3.09684 -0.04120 0.00217 -3.13587 3.13466 -0.00573 0.00385 -3.13654 0.00402 -3.13382 3.13811 0.00027 0.00645 -3.13535 -3.12961 0.01178 3.13706 -0.00454 -0.00574 3.13585 -3.14089 0.00070 -0.00303 3.13856 -0.00406 3.13811 3.13774 -0.00328 -0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00000 0.00001 0.00014 0.00024 0.00015 0.00025 0.00015 0.00025 0.00075 0.00079 0.00074 0.00078 0.00070 0.00074 0.00055 0.00056 0.00045 0.00046 -0.00010 -0.00003 -0.00011 -0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00003 -0.00000 -0.00000 -0.00003 -0.00007 0.00000 -0.00004 0.00008 0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00001 -0.00000 -0.00002 3.32412 3.31720 2.63708 2.69798 2.41420 2.52446 2.52418 2.86008 2.86221 2.06314 2.06662 2.81672 2.63755 2.64239 2.63798 2.64153 2.63044 2.62507 2.04635 2.62773 2.05095 2.05501 2.62605 2.04277 2.63009 2.04432 2.63621 2.04803 2.05272 2.06706 2.06004 2.06758 1.90914 1.96685 2.04915 1.93438 1.89128 1.90040 1.93416 1.91827 1.88421 2.04660 2.17353 2.06115 2.13292 2.09188 2.05760 2.11656 2.11739 2.04826 2.09476 2.06088 2.12750 2.12093 2.07303 2.08921 2.07989 2.09384 2.10945 2.16847 2.02551 2.08919 2.06748 2.10477 2.11093 2.07437 2.11015 2.09866 2.07718 2.08752 2.11848 2.06899 2.11454 2.09966 2.15159 2.02852 2.10307 1.93545 1.83786 1.93614 1.91856 1.91503 1.91963 3.08798 -1.07523 3.13351 1.05743 3.11377 0.03995 0.00032 3.13851 0.00062 -3.14150 -1.95507 1.12325 0.17077 -3.03410 2.21604 -0.98883 1.36748 -1.72532 -0.73304 2.45735 -2.81423 0.37617 -1.85610 1.32916 1.35379 -1.74414 0.05437 -3.09814 -3.13007 0.00061 3.09519 -0.03898 -0.00461 -3.13877 -3.10018 0.03592 -0.00553 3.13058 3.09680 -0.04127 0.00218 -3.13590 3.13473 -0.00567 0.00385 -3.13655 0.00399 -3.13383 3.13809 0.00027 0.00645 -3.13534 -3.12961 0.01178 3.13706 -0.00452 -0.00573 3.13588 -3.14089 0.00069 -0.00304 3.13854 -0.00405 3.13810 3.13774 -0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002945 0.000759 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.149159e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.1552146064 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 -0.0329273996 0.000000 5.412389 0.000000 4.144525 6.459155 0.000000 3.826529 6.865393 1.395448 0.000000 6.091770 6.708969 6.492643 5.605555 0.000000 3.528718 6.848912 3.636769 2.386203 3.791266 0.000000 3.082426 6.036776 2.225991 1.277545 4.574555 1.513474 0.000000 2.738449 4.547283 2.662030 2.452093 4.530991 2.576285 1.490539 0.000000 4.652856 6.843564 4.502558 3.384463 2.416631 1.514616 2.493008 3.115468 0.000000 1.759071 4.005791 3.545751 3.457916 5.200499 3.344173 2.527375 1.395720 4.047084 0.000000 4.024422 4.013028 3.146640 3.230929 4.374919 3.495675 2.500384 1.398302 3.487274 2.393560 0.000000 5.871807 7.666585 4.787716 3.731098 2.794339 2.537259 3.233357 3.986331 1.395957 5.142659 4.033730 0.000000 4.854164 6.345419 5.489978 4.519421 1.335888 2.539475 3.416820 3.503687 1.397826 4.134064 3.701720 2.386628 0.000000 2.708648 2.716390 4.564897 4.712646 5.681954 4.601537 3.811186 2.436978 5.044904 1.391968 2.785887 6.109176 4.833875 0.000000 4.536703 2.726239 4.255949 4.542772 4.919534 4.708370 3.787956 2.432266 4.595037 2.777870 1.389121 5.190859 4.457259 2.425367 0.000000 3.999997 1.755400 4.840998 5.133405 5.537855 5.144875 4.281536 2.791892 5.254158 2.389986 2.394274 6.108701 4.956856 1.389638 1.391776 0.000000 6.961637 7.980617 5.931510 5.011613 2.403140 3.803960 4.457767 4.931063 2.402999 6.057122 4.664855 1.390530 2.716169 6.821171 5.597319 6.601687 0.000000 7.006403 7.505399 6.659054 5.783289 1.335734 4.250654 4.969492 5.118927 2.737508 6.036222 4.782311 2.394470 2.282884 6.591085 5.442555 6.308679 1.395018 0.000000 5.277490 7.723729 1.427745 2.303980 7.692485 4.688703 3.457377 4.086325 5.588794 4.907295 4.498999 5.658264 6.713277 5.907245 5.566902 6.176587 6.812534 7.714857 0.000000 4.160283 7.883242 3.838988 2.451568 4.516584 1.091771 2.126884 3.473097 2.159041 4.247216 4.395935 2.749340 3.356728 5.570468 5.680910 6.157859 4.100499 4.781514 4.605474 0.000000 2.920474 6.719068 4.269303 3.128728 3.981537 1.093604 2.134986 2.811892 2.148965 3.108939 3.915582 3.409594 2.651282 4.324265 4.937971 5.087959 4.541688 4.721508 5.375254 1.767512 0.000000 4.879111 4.869154 3.135669 3.167466 4.264824 3.590658 2.683967 2.141417 3.339230 3.373717 1.082879 3.499229 3.755362 3.868756 2.143127 3.377838 4.036313 4.362708 4.327537 4.349771 4.262922 0.000000 6.132009 8.258657 4.425665 3.359240 3.879621 2.747497 3.248415 4.269996 2.154108 5.508963 4.392109 1.085316 3.379105 6.587389 5.667941 6.633576 2.158666 3.388979 5.059504 2.603331 3.765376 3.751967 0.000000 4.236071 5.913835 5.704914 4.790916 2.059914 2.746629 3.567653 3.425268 2.154738 3.677057 3.833238 3.379126 1.087464 4.279320 4.408731 4.595614 3.803260 3.251847 7.002701 3.661557 2.425655 4.176443 4.289817 0.000000 2.838961 2.862278 5.405977 5.561031 6.449921 5.368385 4.679518 3.414055 5.898702 2.153554 3.866858 7.048198 5.596258 1.080984 3.406585 2.155147 7.767907 7.459283 6.686465 6.303542 4.917251 4.949725 7.544631 4.890746 0.000000 5.618413 2.865634 4.950763 5.315251 5.221535 5.536537 4.654231 3.413933 5.211428 3.859646 2.154889 5.599798 5.012474 3.402278 1.081804 2.150373 5.784067 5.581693 6.159926 6.483649 5.857142 2.481316 6.087303 5.089448 4.296592 0.000000 7.926729 8.783537 6.462929 5.613865 3.371438 4.693473 5.249989 5.785114 3.395906 6.989502 5.408679 2.160421 3.799161 7.748775 6.333170 7.441247 1.083769 2.155517 7.186365 4.843009 5.512753 4.630838 2.507990 4.885818 8.728845 6.397645 0.000000 7.997262 7.998633 7.624658 6.812204 2.060703 5.335919 6.015700 6.069611 3.823371 6.956999 5.588324 3.386838 3.251996 7.383841 6.086239 6.971266 2.159651 1.086253 8.663999 5.855089 5.777811 5.131901 4.301175 4.114856 8.233276 6.066411 2.493104 0.000000 5.190121 8.334077 2.085362 2.588549 8.186787 4.835003 3.762141 4.552268 5.943866 5.190399 5.222330 6.120484 7.104624 6.284273 6.309800 6.762182 7.375173 8.283701 1.093835 4.591600 5.399843 5.167050 5.487722 7.312378 6.953533 7.006716 7.792605 9.281602 0.000000 5.743783 7.614568 2.012034 3.217569 8.390921 5.583801 4.229436 4.548162 6.427137 5.254845 4.783268 6.505587 7.458420 6.057575 5.647634 6.217383 7.577963 8.424402 1.090122 5.611922 6.222255 4.658685 5.960221 7.708830 6.795392 6.150547 7.929084 9.330881 1.788189 0.000000 6.066626 8.345301 2.086054 2.581133 7.636581 4.838470 3.786946 4.584088 5.546086 5.602432 4.832756 5.347765 6.763387 6.630820 5.984176 6.778136 6.431398 7.473264 1.094109 4.631729 5.679980 4.418630 4.604150 7.211011 7.489598 6.466018 6.656129 8.377932 1.789236 1.789086 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4741,1.424,2.3351;-3.9845,-2.2272,-.7731;-.0152,2.8436,-1.2751;.9985,2.4796,-.3878;2.5528,-2.8116,.6167;1.8095,.8646,1.1704;.7579,1.3764,.2097;-.4411,.5259,-.0367;2.457,-.397,.6382;-1.4948,.4434,.8748;-.5101,-.2627,-1.1893;3.4357,-.3453,-.3558;2.0575,-1.6611,1.0811;-2.5879,-.3918,.6619;-1.5856,-1.1091,-1.4269;-2.6163,-1.1637,-.4932;3.9655,-1.5331,-.8478;3.4904,-2.739,-.3319;.2903,4.1153,-1.8477;2.5532,1.6504,1.3167;1.3382,.6623,2.1363;.301,-.2119,-1.905;3.77,.6139,-.7382;1.2936,-1.746,1.8505;-3.3948,-.4357,1.3799;-1.6253,-1.7203,-2.3187;4.7307,-1.5303,-1.6153;3.8796,-3.6856,-.6956;.3444,4.8879,-1.0754;-.5328,4.3288,-2.5298;1.2339,4.0787,-2.4003; 0.3337424 0.2389671 0.1823683 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.66D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04555049326 -1646.04555049 1 1.640832769240e+03 -7.091928830324e+03 2.196928223384e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9554 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.75% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.39D-14 1.04D-09 XBig12= 2.32D+02 4.09D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.39D-14 1.04D-09 XBig12= 5.86D+01 1.02D+00. 93 vectors produced by pass 2 Test12= 3.39D-14 1.04D-09 XBig12= 5.32D-01 6.06D-02. 93 vectors produced by pass 3 Test12= 3.39D-14 1.04D-09 XBig12= 2.79D-03 5.30D-03. 93 vectors produced by pass 4 Test12= 3.39D-14 1.04D-09 XBig12= 9.12D-06 4.33D-04. 89 vectors produced by pass 5 Test12= 3.39D-14 1.04D-09 XBig12= 1.77D-08 1.57D-05. 46 vectors produced by pass 6 Test12= 3.39D-14 1.04D-09 XBig12= 2.68D-11 4.36D-07. 3 vectors produced by pass 7 Test12= 3.39D-14 1.04D-09 XBig12= 3.39D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.45D-15 Solved reduced A of dimension 603 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.484 14.753 223.106 -16.065 9.111 180.924 305.889 34.113 336.726 -40.037 22.187 307.399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49229.600S 2021-11-24T09:35:38.000 -101.56898 -101.56536 -19.17515 -14.37665 -14.31900 -10.26160 -10.25804 -10.23627 -10.22314 -10.21697 -10.21537 -10.21492 -10.20916 -10.20699 -10.20345 -10.20330 -10.20135 -10.20038 -10.19388 -9.48371 -9.47990 -7.24831 -7.24456 -7.23855 -7.23813 -7.23471 -7.23435 -1.10278 -0.95498 -0.92893 -0.90325 -0.88516 -0.84223 -0.83056 -0.79159 -0.77344 -0.75969 -0.73287 -0.68465 -0.64754 -0.64333 -0.63268 -0.62233 -0.57771 -0.54852 -0.53349 -0.51443 -0.50699 -0.49820 -0.49088 -0.47739 -0.47369 -0.47067 -0.45592 -0.43938 -0.43247 -0.42508 -0.41871 -0.41150 -0.40921 -0.40000 -0.39624 -0.38691 -0.38076 -0.37652 -0.36648 -0.33532 -0.33422 -0.32682 -0.30137 -0.29432 -0.27906 -0.27174 -0.26873 -0.26507 -0.25851 -0.05009 -0.04468 -0.04250 -0.03751 -0.01516 -0.00989 -0.00293 0.00756 0.01152 0.01386 0.01952 0.02501 0.02948 0.03485 0.03666 0.04355 0.04561 0.05111 0.05598 0.06165 0.06400 0.06642 0.07117 0.07846 0.08066 0.08574 0.08929 0.09531 0.09746 0.10113 0.10334 0.10942 0.11138 0.11591 0.11645 0.12126 0.12580 0.12688 0.13090 0.13421 0.13702 0.14055 0.14350 0.14671 0.14853 0.15613 0.15913 0.16258 0.16796 0.17034 0.17218 0.18075 0.18131 0.18281 0.18548 0.18886 0.19120 0.19494 0.19717 0.20112 0.20270 0.20432 0.20768 0.20834 0.21368 0.22167 0.22481 0.22620 0.22717 0.22924 0.23487 0.23785 0.24239 0.24942 0.25037 0.25331 0.25708 0.25797 0.25897 0.26580 0.26867 0.27223 0.27564 0.28299 0.28564 0.29070 0.29386 0.29934 0.30735 0.31112 0.31164 0.31334 0.32209 0.32364 0.32947 0.33719 0.34229 0.34904 0.35364 0.36192 0.36440 0.37102 0.37462 0.37909 0.38977 0.39168 0.42454 0.42644 0.43407 0.45571 0.46120 0.46536 0.46882 0.48213 0.48373 0.48566 0.49263 0.49901 0.50527 0.51451 0.51724 0.52846 0.53850 0.54819 0.55204 0.55724 0.56395 0.56995 0.57633 0.57928 0.58911 0.59198 0.59435 0.60266 0.61361 0.62186 0.63025 0.63456 0.63963 0.64327 0.65111 0.65506 0.66252 0.66842 0.67065 0.67902 0.68597 0.69690 0.69942 0.70576 0.71268 0.71435 0.72459 0.72862 0.73698 0.74172 0.75087 0.75478 0.76767 0.77146 0.78144 0.79580 0.80377 0.81228 0.81444 0.82067 0.83198 0.83713 0.84589 0.85089 0.85576 0.85637 0.86112 0.86720 0.87600 0.87670 0.88529 0.89637 0.90561 0.90891 0.91570 0.92696 0.93354 0.93617 0.94739 0.95828 0.96890 0.97147 0.98488 0.98727 1.00131 1.00688 1.01488 1.02434 1.02636 1.03729 1.05060 1.05362 1.07208 1.07482 1.08190 1.08835 1.10316 1.10724 1.12477 1.13396 1.15660 1.16750 1.18673 1.19510 1.20191 1.21802 1.23336 1.24565 1.26298 1.27202 1.29562 1.30128 1.31849 1.34012 1.36493 1.38103 1.40912 1.41740 1.43368 1.45814 1.46059 1.48315 1.49037 1.51666 1.52057 1.53785 1.54048 1.54933 1.55801 1.56009 1.56075 1.56929 1.57379 1.58097 1.59083 1.60171 1.61016 1.62630 1.63920 1.64248 1.65426 1.66030 1.66886 1.67210 1.68684 1.70264 1.71172 1.73682 1.74481 1.75746 1.76502 1.76952 1.77838 1.79885 1.80351 1.82682 1.84206 1.84792 1.86262 1.87483 1.88994 1.89450 1.90982 1.92538 1.92937 1.94577 1.95080 1.95703 1.96574 1.97341 1.97848 1.99667 2.00930 2.02295 2.03936 2.05631 2.07405 2.07848 2.10343 2.10807 2.11859 2.13338 2.14958 2.16507 2.18958 2.20672 2.22660 2.23768 2.26177 2.27737 2.28204 2.30102 2.30995 2.32638 2.35068 2.36991 2.39032 2.40298 2.41619 2.41903 2.42976 2.43764 2.45573 2.46411 2.47809 2.49188 2.52201 2.52632 2.54741 2.55579 2.56309 2.56661 2.58083 2.59400 2.61574 2.63523 2.64914 2.66587 2.68844 2.69707 2.70159 2.70973 2.73298 2.73460 2.75350 2.75470 2.76471 2.77748 2.78360 2.79239 2.79927 2.81020 2.82360 2.83172 2.84818 2.85262 2.86578 2.89032 2.89430 2.91886 2.93246 2.95054 2.96672 2.98032 2.99562 3.00043 3.02004 3.02760 3.03784 3.08278 3.11026 3.12739 3.14588 3.16115 3.16610 3.21877 3.24165 3.26902 3.33099 3.34076 3.35466 3.37568 3.47081 3.48370 3.50458 3.51847 3.55328 3.61970 3.63848 3.69332 3.75576 3.77570 3.77854 3.80800 3.82802 3.87499 3.95718 3.97692 4.01205 4.01614 4.07578 4.07703 4.11569 4.13820 4.25164 4.29074 4.36008 4.42892 4.48496 4.71909 4.82219 5.03456 5.22198 5.47649 5.73346 9.77552 9.81448 23.50315 23.68286 23.86353 23.87671 23.91493 23.92640 23.93812 23.95578 24.01193 24.04203 24.05837 24.08087 24.13197 24.14822 25.83524 25.91498 26.10522 26.28565 26.59767 26.75147 35.56469 35.65425 49.91201 215.76751 215.81473 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.417675 0.414542 0.054680 -0.138920 -0.033424 -0.751273 -0.305000 0.775084 1.182285 -0.568389 -0.685971 -0.191722 -0.803519 -0.285116 -0.793200 0.456618 -0.153490 -0.145619 -0.216959 0.176543 0.168360 0.131978 0.135561 0.131615 0.166853 0.151039 0.131855 0.135402 0.146237 0.154787 0.141488 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O N N C C C C C C C C C C C C C C 0.417675 0.414542 0.054680 -0.138920 -0.033424 -0.406370 -0.305000 0.775084 1.182285 -0.568389 -0.553993 -0.056162 -0.671905 -0.118263 -0.642162 0.456618 -0.021634 -0.010216 0.225553 0.00000 6.60745713e-01 7.75908310e-01 -7.42791361e-01 2.14484491e+02 1.47527629e+01 2.23106500e+02 -1.60654091e+01 9.11094266e+00 1.80923676e+02 -3.9097 -2.5271 -1.6968 -0.0020 -0.0008 -0.0006 16.7741 23.5714 24.1261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7677 23.5661 24.1129 36.6476 59.2512 85.3170 122.2540 134.0254 164.1168 170.8713 174.4899 204.0787 242.1180 299.3246 327.0792 338.8178 374.6261 395.8307 407.4329 410.3194 449.3309 459.1045 479.2606 560.5154 582.8694 621.8512 635.6750 644.5242 696.5365 702.8747 730.2364 758.8246 811.9630 823.7556 830.3777 854.7211 880.7896 914.4965 946.5967 967.1782 971.4031 974.1978 1005.3157 1038.8161 1043.5268 1063.6620 1077.4302 1115.2736 1135.4556 1142.4931 1169.0544 1170.3071 1188.2851 1214.4617 1217.6634 1241.6776 1273.4712 1289.7678 1300.0118 1307.9905 1325.6714 1372.7954 1407.7267 1455.9307 1461.3905 1477.6625 1481.8578 1499.9573 1503.4864 1508.8346 1589.4617 1610.5116 1624.5914 1629.3884 1694.6175 3014.6080 3046.6102 3081.5816 3098.1602 3128.3470 3136.1629 3148.3568 3162.0771 3186.2385 3188.5804 3208.3566 3215.0078 7.0236 7.5165 4.7007 4.9812 5.3521 2.4834 5.5959 5.6172 3.0622 5.2778 1.8414 12.3510 4.4691 5.4533 5.0712 5.8283 3.0534 5.3240 3.9804 5.9996 3.3095 4.3021 4.6840 5.1531 5.8272 4.6002 5.4932 6.4146 5.8547 5.6996 2.0840 3.0753 2.5520 4.6906 1.7438 2.7663 1.4187 3.2360 1.3726 1.7778 1.7329 1.4831 1.3899 6.5798 4.4704 2.6279 4.3398 3.7108 2.5403 1.5510 1.4199 1.2706 1.3269 1.8020 1.7952 1.5536 1.7648 3.8606 10.2916 2.4112 1.5734 1.2156 2.9997 2.2790 1.1420 1.0468 1.1091 2.5275 1.0545 2.1297 7.7197 5.2421 6.4019 5.6211 10.1580 1.0311 1.0601 1.1073 1.1033 1.1026 1.0901 1.0895 1.0902 1.0966 1.0893 1.0951 1.0929 0.0012 0.0025 0.0016 0.0039 0.0111 0.0107 0.0493 0.0594 0.0486 0.0908 0.0330 0.3031 0.1544 0.2879 0.3196 0.3942 0.2525 0.4915 0.3893 0.5951 0.3937 0.5343 0.6339 0.9539 1.1664 1.0481 1.3078 1.5700 1.6736 1.6590 0.6548 1.0433 0.9913 1.8753 0.7084 1.1907 0.6485 1.5945 0.7246 0.9798 0.9634 0.8293 0.8276 4.1835 2.8681 1.7517 2.9682 2.7195 1.9296 1.1928 1.1434 1.0253 1.1039 1.5660 1.5683 1.4112 1.6863 3.7838 10.2478 2.4305 1.6292 1.3497 3.5024 2.8462 1.4370 1.3467 1.4349 3.3505 1.4045 2.8566 11.4908 8.0109 9.9551 8.7927 17.1871 5.5207 5.7972 6.1954 6.2398 6.3578 6.3169 6.3628 6.4227 6.5590 6.5251 6.6415 6.6560 0.3242 0.9326 0.7011 0.0255 0.6019 3.2727 0.1859 0.4685 0.6159 0.1833 3.5374 0.3612 0.3829 1.0778 1.4121 0.5839 2.1110 1.3138 3.7606 3.3829 1.4584 23.2253 0.8590 4.0324 2.9443 12.1956 10.3299 9.2777 7.1197 4.2686 27.1769 27.7184 29.7394 32.6378 12.2647 7.8606 13.1141 60.6865 3.0159 5.3983 4.4998 2.2563 0.0894 132.6367 27.0360 0.2603 129.0125 54.3417 53.5008 6.6307 4.1814 0.7874 3.8972 3.3625 4.5773 1.2095 4.4934 0.6401 0.8819 9.2710 2.7424 2.1122 17.9802 26.8665 2.2143 8.3175 9.5473 69.4479 20.5357 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF15/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrifenox_Z CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.1552146064 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 -0.0329273996 0.000000 5.412389 0.000000 4.144525 6.459155 0.000000 3.826529 6.865393 1.395448 0.000000 6.091770 6.708969 6.492643 5.605555 0.000000 3.528718 6.848912 3.636769 2.386203 3.791266 0.000000 3.082426 6.036776 2.225991 1.277545 4.574555 1.513474 0.000000 2.738449 4.547283 2.662030 2.452093 4.530991 2.576285 1.490539 0.000000 4.652856 6.843564 4.502558 3.384463 2.416631 1.514616 2.493008 3.115468 0.000000 1.759071 4.005791 3.545751 3.457916 5.200499 3.344173 2.527375 1.395720 4.047084 0.000000 4.024422 4.013028 3.146640 3.230929 4.374919 3.495675 2.500384 1.398302 3.487274 2.393560 0.000000 5.871807 7.666585 4.787716 3.731098 2.794339 2.537259 3.233357 3.986331 1.395957 5.142659 4.033730 0.000000 4.854164 6.345419 5.489978 4.519421 1.335888 2.539475 3.416820 3.503687 1.397826 4.134064 3.701720 2.386628 0.000000 2.708648 2.716390 4.564897 4.712646 5.681954 4.601537 3.811186 2.436978 5.044904 1.391968 2.785887 6.109176 4.833875 0.000000 4.536703 2.726239 4.255949 4.542772 4.919534 4.708370 3.787956 2.432266 4.595037 2.777870 1.389121 5.190859 4.457259 2.425367 0.000000 3.999997 1.755400 4.840998 5.133405 5.537855 5.144875 4.281536 2.791892 5.254158 2.389986 2.394274 6.108701 4.956856 1.389638 1.391776 0.000000 6.961637 7.980617 5.931510 5.011613 2.403140 3.803960 4.457767 4.931063 2.402999 6.057122 4.664855 1.390530 2.716169 6.821171 5.597319 6.601687 0.000000 7.006403 7.505399 6.659054 5.783289 1.335734 4.250654 4.969492 5.118927 2.737508 6.036222 4.782311 2.394470 2.282884 6.591085 5.442555 6.308679 1.395018 0.000000 5.277490 7.723729 1.427745 2.303980 7.692485 4.688703 3.457377 4.086325 5.588794 4.907295 4.498999 5.658264 6.713277 5.907245 5.566902 6.176587 6.812534 7.714857 0.000000 4.160283 7.883242 3.838988 2.451568 4.516584 1.091771 2.126884 3.473097 2.159041 4.247216 4.395935 2.749340 3.356728 5.570468 5.680910 6.157859 4.100499 4.781514 4.605474 0.000000 2.920474 6.719068 4.269303 3.128728 3.981537 1.093604 2.134986 2.811892 2.148965 3.108939 3.915582 3.409594 2.651282 4.324265 4.937971 5.087959 4.541688 4.721508 5.375254 1.767512 0.000000 4.879111 4.869154 3.135669 3.167466 4.264824 3.590658 2.683967 2.141417 3.339230 3.373717 1.082879 3.499229 3.755362 3.868756 2.143127 3.377838 4.036313 4.362708 4.327537 4.349771 4.262922 0.000000 6.132009 8.258657 4.425665 3.359240 3.879621 2.747497 3.248415 4.269996 2.154108 5.508963 4.392109 1.085316 3.379105 6.587389 5.667941 6.633576 2.158666 3.388979 5.059504 2.603331 3.765376 3.751967 0.000000 4.236071 5.913835 5.704914 4.790916 2.059914 2.746629 3.567653 3.425268 2.154738 3.677057 3.833238 3.379126 1.087464 4.279320 4.408731 4.595614 3.803260 3.251847 7.002701 3.661557 2.425655 4.176443 4.289817 0.000000 2.838961 2.862278 5.405977 5.561031 6.449921 5.368385 4.679518 3.414055 5.898702 2.153554 3.866858 7.048198 5.596258 1.080984 3.406585 2.155147 7.767907 7.459283 6.686465 6.303542 4.917251 4.949725 7.544631 4.890746 0.000000 5.618413 2.865634 4.950763 5.315251 5.221535 5.536537 4.654231 3.413933 5.211428 3.859646 2.154889 5.599798 5.012474 3.402278 1.081804 2.150373 5.784067 5.581693 6.159926 6.483649 5.857142 2.481316 6.087303 5.089448 4.296592 0.000000 7.926729 8.783537 6.462929 5.613865 3.371438 4.693473 5.249989 5.785114 3.395906 6.989502 5.408679 2.160421 3.799161 7.748775 6.333170 7.441247 1.083769 2.155517 7.186365 4.843009 5.512753 4.630838 2.507990 4.885818 8.728845 6.397645 0.000000 7.997262 7.998633 7.624658 6.812204 2.060703 5.335919 6.015700 6.069611 3.823371 6.956999 5.588324 3.386838 3.251996 7.383841 6.086239 6.971266 2.159651 1.086253 8.663999 5.855089 5.777811 5.131901 4.301175 4.114856 8.233276 6.066411 2.493104 0.000000 5.190121 8.334077 2.085362 2.588549 8.186787 4.835003 3.762141 4.552268 5.943866 5.190399 5.222330 6.120484 7.104624 6.284273 6.309800 6.762182 7.375173 8.283701 1.093835 4.591600 5.399843 5.167050 5.487722 7.312378 6.953533 7.006716 7.792605 9.281602 0.000000 5.743783 7.614568 2.012034 3.217569 8.390921 5.583801 4.229436 4.548162 6.427137 5.254845 4.783268 6.505587 7.458420 6.057575 5.647634 6.217383 7.577963 8.424402 1.090122 5.611922 6.222255 4.658685 5.960221 7.708830 6.795392 6.150547 7.929084 9.330881 1.788189 0.000000 6.066626 8.345301 2.086054 2.581133 7.636581 4.838470 3.786946 4.584088 5.546086 5.602432 4.832756 5.347765 6.763387 6.630820 5.984176 6.778136 6.431398 7.473264 1.094109 4.631729 5.679980 4.418630 4.604150 7.211011 7.489598 6.466018 6.656129 8.377932 1.789236 1.789086 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4741,1.424,2.3351;-3.9845,-2.2272,-.7731;-.0152,2.8436,-1.2751;.9985,2.4796,-.3878;2.5528,-2.8116,.6167;1.8095,.8646,1.1704;.7579,1.3764,.2097;-.4411,.5259,-.0367;2.457,-.397,.6382;-1.4948,.4434,.8748;-.5101,-.2627,-1.1893;3.4357,-.3453,-.3558;2.0575,-1.6611,1.0811;-2.5879,-.3918,.6619;-1.5856,-1.1091,-1.4269;-2.6163,-1.1637,-.4932;3.9655,-1.5331,-.8478;3.4904,-2.739,-.3319;.2903,4.1153,-1.8477;2.5532,1.6504,1.3167;1.3382,.6623,2.1363;.301,-.2119,-1.905;3.77,.6139,-.7382;1.2936,-1.746,1.8505;-3.3948,-.4357,1.3799;-1.6253,-1.7203,-2.3187;4.7307,-1.5303,-1.6153;3.8796,-3.6856,-.6956;.3444,4.8879,-1.0754;-.5328,4.3288,-2.5298;1.2339,4.0787,-2.4003; 0.3337424 0.2389671 0.1823683 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.66D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04555049335 -1646.04555049 1 1.640832769168e+03 -7.091928829644e+03 2.196928222775e+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. PT646.600S 2021-11-24T09:36:06.000 -101.56898 -101.56536 -19.17515 -14.37665 -14.31900 -10.26160 -10.25804 -10.23627 -10.22314 -10.21697 -10.21537 -10.21492 -10.20916 -10.20699 -10.20345 -10.20330 -10.20135 -10.20038 -10.19388 -9.48371 -9.47990 -7.24831 -7.24456 -7.23855 -7.23813 -7.23471 -7.23435 -1.10278 -0.95497 -0.92893 -0.90325 -0.88516 -0.84223 -0.83056 -0.79159 -0.77344 -0.75969 -0.73287 -0.68465 -0.64754 -0.64333 -0.63268 -0.62233 -0.57771 -0.54852 -0.53349 -0.51443 -0.50699 -0.49820 -0.49088 -0.47739 -0.47369 -0.47067 -0.45592 -0.43938 -0.43247 -0.42508 -0.41871 -0.41150 -0.40921 -0.40000 -0.39624 -0.38691 -0.38076 -0.37652 -0.36648 -0.33532 -0.33422 -0.32682 -0.30137 -0.29432 -0.27906 -0.27174 -0.26873 -0.26507 -0.25851 -0.05009 -0.04468 -0.04250 -0.03751 -0.01516 -0.00989 -0.00293 0.00756 0.01152 0.01386 0.01952 0.02501 0.02948 0.03485 0.03666 0.04355 0.04561 0.05111 0.05598 0.06165 0.06400 0.06642 0.07117 0.07846 0.08066 0.08574 0.08929 0.09531 0.09746 0.10113 0.10334 0.10942 0.11138 0.11591 0.11645 0.12126 0.12580 0.12688 0.13090 0.13421 0.13702 0.14055 0.14350 0.14671 0.14853 0.15613 0.15913 0.16258 0.16796 0.17034 0.17218 0.18075 0.18131 0.18281 0.18548 0.18886 0.19120 0.19494 0.19717 0.20112 0.20270 0.20432 0.20768 0.20834 0.21368 0.22167 0.22481 0.22620 0.22717 0.22924 0.23487 0.23785 0.24239 0.24942 0.25037 0.25331 0.25708 0.25797 0.25897 0.26580 0.26867 0.27223 0.27564 0.28299 0.28564 0.29070 0.29386 0.29934 0.30735 0.31112 0.31164 0.31334 0.32209 0.32364 0.32947 0.33719 0.34229 0.34904 0.35364 0.36192 0.36440 0.37102 0.37462 0.37909 0.38977 0.39168 0.42454 0.42644 0.43407 0.45571 0.46120 0.46536 0.46882 0.48213 0.48373 0.48566 0.49263 0.49901 0.50527 0.51451 0.51724 0.52846 0.53850 0.54819 0.55204 0.55724 0.56395 0.56995 0.57633 0.57928 0.58911 0.59198 0.59435 0.60266 0.61361 0.62186 0.63025 0.63456 0.63963 0.64327 0.65111 0.65506 0.66252 0.66842 0.67065 0.67902 0.68597 0.69690 0.69942 0.70576 0.71268 0.71435 0.72459 0.72862 0.73698 0.74172 0.75087 0.75478 0.76767 0.77146 0.78144 0.79580 0.80377 0.81228 0.81444 0.82067 0.83198 0.83713 0.84589 0.85089 0.85576 0.85637 0.86112 0.86720 0.87600 0.87670 0.88529 0.89637 0.90561 0.90891 0.91570 0.92696 0.93354 0.93617 0.94739 0.95828 0.96890 0.97147 0.98488 0.98727 1.00131 1.00688 1.01488 1.02434 1.02636 1.03729 1.05060 1.05362 1.07208 1.07482 1.08190 1.08835 1.10316 1.10724 1.12477 1.13396 1.15660 1.16750 1.18673 1.19510 1.20191 1.21802 1.23336 1.24565 1.26298 1.27202 1.29562 1.30128 1.31849 1.34012 1.36493 1.38103 1.40912 1.41740 1.43368 1.45814 1.46059 1.48315 1.49037 1.51666 1.52057 1.53785 1.54048 1.54933 1.55801 1.56009 1.56075 1.56929 1.57379 1.58097 1.59083 1.60171 1.61016 1.62630 1.63920 1.64248 1.65426 1.66030 1.66886 1.67210 1.68684 1.70264 1.71172 1.73682 1.74481 1.75746 1.76502 1.76952 1.77838 1.79885 1.80351 1.82682 1.84206 1.84792 1.86262 1.87483 1.88994 1.89450 1.90982 1.92538 1.92937 1.94577 1.95080 1.95703 1.96574 1.97341 1.97848 1.99667 2.00930 2.02295 2.03936 2.05631 2.07405 2.07848 2.10343 2.10807 2.11859 2.13338 2.14958 2.16507 2.18958 2.20672 2.22660 2.23768 2.26177 2.27737 2.28204 2.30102 2.30995 2.32638 2.35068 2.36991 2.39032 2.40298 2.41619 2.41903 2.42976 2.43764 2.45573 2.46411 2.47809 2.49188 2.52201 2.52632 2.54741 2.55579 2.56309 2.56661 2.58083 2.59400 2.61574 2.63523 2.64914 2.66587 2.68844 2.69707 2.70159 2.70973 2.73298 2.73460 2.75350 2.75470 2.76471 2.77748 2.78360 2.79239 2.79927 2.81020 2.82360 2.83172 2.84818 2.85262 2.86578 2.89032 2.89430 2.91886 2.93246 2.95054 2.96672 2.98032 2.99562 3.00043 3.02004 3.02760 3.03784 3.08278 3.11026 3.12739 3.14588 3.16115 3.16610 3.21877 3.24165 3.26902 3.33099 3.34076 3.35466 3.37568 3.47081 3.48370 3.50458 3.51847 3.55328 3.61970 3.63848 3.69332 3.75576 3.77570 3.77854 3.80800 3.82802 3.87499 3.95718 3.97692 4.01205 4.01614 4.07578 4.07703 4.11569 4.13820 4.25164 4.29074 4.36008 4.42892 4.48496 4.71909 4.82219 5.03456 5.22198 5.47649 5.73346 9.77552 9.81448 23.50315 23.68286 23.86353 23.87671 23.91493 23.92640 23.93812 23.95578 24.01193 24.04203 24.05837 24.08087 24.13197 24.14822 25.83524 25.91498 26.10522 26.28565 26.59767 26.75147 35.56469 35.65425 49.91201 215.76751 215.81473 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.417676 0.414542 0.054679 -0.138920 -0.033424 -0.751273 -0.304999 0.775084 1.182285 -0.568390 -0.685971 -0.191723 -0.803520 -0.285116 -0.793200 0.456617 -0.153490 -0.145619 -0.216959 0.176543 0.168360 0.131978 0.135561 0.131615 0.166853 0.151039 0.131855 0.135402 0.146237 0.154788 0.141488 -0.00000 1.6795 1.9722 -1.8880 3.2054 -122.2833 -128.8186 -119.4853 1.2637 -6.4837 0.8508 1.2458 -5.2895 4.0437 1.2637 -6.4837 0.8508 17.9752 76.9928 -9.6697 -10.0094 4.9965 -15.2162 -2.5559 12.5212 -37.0592 15.6177 -4312.6762 -2799.5240 -1181.5831 -20.1594 -155.1313 33.1219 -36.2536 -6.8053 -5.5091 -1220.2153 -917.9126 -630.3068 48.7584 -46.7275 22.8540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ16 PAULAPLA 2021-11-24T00:00:00.000 0 Wavefunction pyrifenox_Z CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0455505 RMSD=8.572e-09 Dipole=0.7103591,-0.7600213,0.7128231 Quadrupole=-0.2906828,-4.4814315,4.7721143,-0.8009495,3.8810125,-0.1631731 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6371371634 -1.2347086555 -2.7826512529 0 -4.4584414628 0.9920770899 0.3371263429 0 0.5431736573 -3.0753173632 0.7381600498 0 1.5578542375 -2.3104834885 0.1613334406 0 1.8472919362 3.2792306761 0.467215075 0 2.1661300206 -0.2507542154 -0.8786093226 0 1.1414033277 -1.180720762 -0.2656636415 0 -0.2585868228 -0.6885377382 -0.1260556258 0 2.3764779059 0.9692198132 -0.0059818546 0 -1.1396227399 -0.6348191463 -1.2072234422 0 -0.7091381041 -0.2125492718 1.1091317111 0 3.1650855336 0.9100065216 1.1443604909 0 1.7427905919 2.182680459 -0.288597755 0 -2.4292957843 -0.1266064045 -1.0805794821 0 -1.9889317606 0.3045936554 1.2651717467 0 -2.8373490975 0.341692296 0.1625143938 0 3.2884364389 2.04333269 1.9405578831 0 2.6091396135 3.2013624671 1.5616145341 0 1.0684757067 -4.3454466672 1.1245341395 0 3.0994552146 -0.8028804986 -1.0051932086 0 1.8185398952 0.0554588487 -1.8692573286 0 -0.036466313 -0.2450222065 1.9571204743 0 3.6681835046 -0.0143100625 1.4097677708 0 1.1149646777 2.2697221818 -1.1722468807 0 -3.0958857738 -0.0992924426 -1.9311307138 0 -2.3247277291 0.6767425119 2.2238403413 0 3.8968942991 2.0349997125 2.837365859 0 2.6805478599 4.1038012257 2.1619907955 0 1.440387163 -4.8946770318 0.2547625534 0 0.2296872366 -4.88001572 1.5706691422 0 1.8711794956 -4.229433062 1.8588923173 Gaussian 16 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6371,-1.2347,-2.7827;-4.4584,.9921,.3371;.5432,-3.0753,.7382;1.5579,-2.3105,.1613;1.8473,3.2792,.4672;2.1661,-.2508,-.8786;1.1414,-1.1807,-.2657;-.2586,-.6885,-.1261;2.3765,.9692,-.006;-1.1396,-.6348,-1.2072;-.7091,-.2125,1.1091;3.1651,.91,1.1444;1.7428,2.1827,-.2886;-2.4293,-.1266,-1.0806;-1.9889,.3046,1.2652;-2.8373,.3417,.1625;3.2884,2.0433,1.9406;2.6091,3.2014,1.5616;1.0685,-4.3454,1.1245;3.0995,-.8029,-1.0052;1.8185,.0555,-1.8693;-.0365,-.245,1.9571;3.6682,-.0143,1.4098;1.115,2.2697,-1.1722;-3.0959,-.0993,-1.9311;-2.3247,.6767,2.2238;3.8969,2.035,2.8374;2.6805,4.1038,2.162;1.4404,-4.8947,.2548;.2297,-4.88,1.5707;1.8712,-4.2294,1.8589; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF15/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrifenox_Z CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 506 A 506 814 525 76 76 1608.1552146064 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 -0.0329273996 0.000000 5.412389 0.000000 4.144525 6.459155 0.000000 3.826529 6.865393 1.395448 0.000000 6.091770 6.708969 6.492643 5.605555 0.000000 3.528718 6.848912 3.636769 2.386203 3.791266 0.000000 3.082426 6.036776 2.225991 1.277545 4.574555 1.513474 0.000000 2.738449 4.547283 2.662030 2.452093 4.530991 2.576285 1.490539 0.000000 4.652856 6.843564 4.502558 3.384463 2.416631 1.514616 2.493008 3.115468 0.000000 1.759071 4.005791 3.545751 3.457916 5.200499 3.344173 2.527375 1.395720 4.047084 0.000000 4.024422 4.013028 3.146640 3.230929 4.374919 3.495675 2.500384 1.398302 3.487274 2.393560 0.000000 5.871807 7.666585 4.787716 3.731098 2.794339 2.537259 3.233357 3.986331 1.395957 5.142659 4.033730 0.000000 4.854164 6.345419 5.489978 4.519421 1.335888 2.539475 3.416820 3.503687 1.397826 4.134064 3.701720 2.386628 0.000000 2.708648 2.716390 4.564897 4.712646 5.681954 4.601537 3.811186 2.436978 5.044904 1.391968 2.785887 6.109176 4.833875 0.000000 4.536703 2.726239 4.255949 4.542772 4.919534 4.708370 3.787956 2.432266 4.595037 2.777870 1.389121 5.190859 4.457259 2.425367 0.000000 3.999997 1.755400 4.840998 5.133405 5.537855 5.144875 4.281536 2.791892 5.254158 2.389986 2.394274 6.108701 4.956856 1.389638 1.391776 0.000000 6.961637 7.980617 5.931510 5.011613 2.403140 3.803960 4.457767 4.931063 2.402999 6.057122 4.664855 1.390530 2.716169 6.821171 5.597319 6.601687 0.000000 7.006403 7.505399 6.659054 5.783289 1.335734 4.250654 4.969492 5.118927 2.737508 6.036222 4.782311 2.394470 2.282884 6.591085 5.442555 6.308679 1.395018 0.000000 5.277490 7.723729 1.427745 2.303980 7.692485 4.688703 3.457377 4.086325 5.588794 4.907295 4.498999 5.658264 6.713277 5.907245 5.566902 6.176587 6.812534 7.714857 0.000000 4.160283 7.883242 3.838988 2.451568 4.516584 1.091771 2.126884 3.473097 2.159041 4.247216 4.395935 2.749340 3.356728 5.570468 5.680910 6.157859 4.100499 4.781514 4.605474 0.000000 2.920474 6.719068 4.269303 3.128728 3.981537 1.093604 2.134986 2.811892 2.148965 3.108939 3.915582 3.409594 2.651282 4.324265 4.937971 5.087959 4.541688 4.721508 5.375254 1.767512 0.000000 4.879111 4.869154 3.135669 3.167466 4.264824 3.590658 2.683967 2.141417 3.339230 3.373717 1.082879 3.499229 3.755362 3.868756 2.143127 3.377838 4.036313 4.362708 4.327537 4.349771 4.262922 0.000000 6.132009 8.258657 4.425665 3.359240 3.879621 2.747497 3.248415 4.269996 2.154108 5.508963 4.392109 1.085316 3.379105 6.587389 5.667941 6.633576 2.158666 3.388979 5.059504 2.603331 3.765376 3.751967 0.000000 4.236071 5.913835 5.704914 4.790916 2.059914 2.746629 3.567653 3.425268 2.154738 3.677057 3.833238 3.379126 1.087464 4.279320 4.408731 4.595614 3.803260 3.251847 7.002701 3.661557 2.425655 4.176443 4.289817 0.000000 2.838961 2.862278 5.405977 5.561031 6.449921 5.368385 4.679518 3.414055 5.898702 2.153554 3.866858 7.048198 5.596258 1.080984 3.406585 2.155147 7.767907 7.459283 6.686465 6.303542 4.917251 4.949725 7.544631 4.890746 0.000000 5.618413 2.865634 4.950763 5.315251 5.221535 5.536537 4.654231 3.413933 5.211428 3.859646 2.154889 5.599798 5.012474 3.402278 1.081804 2.150373 5.784067 5.581693 6.159926 6.483649 5.857142 2.481316 6.087303 5.089448 4.296592 0.000000 7.926729 8.783537 6.462929 5.613865 3.371438 4.693473 5.249989 5.785114 3.395906 6.989502 5.408679 2.160421 3.799161 7.748775 6.333170 7.441247 1.083769 2.155517 7.186365 4.843009 5.512753 4.630838 2.507990 4.885818 8.728845 6.397645 0.000000 7.997262 7.998633 7.624658 6.812204 2.060703 5.335919 6.015700 6.069611 3.823371 6.956999 5.588324 3.386838 3.251996 7.383841 6.086239 6.971266 2.159651 1.086253 8.663999 5.855089 5.777811 5.131901 4.301175 4.114856 8.233276 6.066411 2.493104 0.000000 5.190121 8.334077 2.085362 2.588549 8.186787 4.835003 3.762141 4.552268 5.943866 5.190399 5.222330 6.120484 7.104624 6.284273 6.309800 6.762182 7.375173 8.283701 1.093835 4.591600 5.399843 5.167050 5.487722 7.312378 6.953533 7.006716 7.792605 9.281602 0.000000 5.743783 7.614568 2.012034 3.217569 8.390921 5.583801 4.229436 4.548162 6.427137 5.254845 4.783268 6.505587 7.458420 6.057575 5.647634 6.217383 7.577963 8.424402 1.090122 5.611922 6.222255 4.658685 5.960221 7.708830 6.795392 6.150547 7.929084 9.330881 1.788189 0.000000 6.066626 8.345301 2.086054 2.581133 7.636581 4.838470 3.786946 4.584088 5.546086 5.602432 4.832756 5.347765 6.763387 6.630820 5.984176 6.778136 6.431398 7.473264 1.094109 4.631729 5.679980 4.418630 4.604150 7.211011 7.489598 6.466018 6.656129 8.377932 1.789236 1.789086 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4741,1.424,2.3351;-3.9845,-2.2272,-.7731;-.0152,2.8436,-1.2751;.9985,2.4796,-.3878;2.5528,-2.8116,.6167;1.8095,.8646,1.1704;.7579,1.3764,.2097;-.4411,.5259,-.0367;2.457,-.397,.6382;-1.4948,.4434,.8748;-.5101,-.2627,-1.1893;3.4357,-.3453,-.3558;2.0575,-1.6611,1.0811;-2.5879,-.3918,.6619;-1.5856,-1.1091,-1.4269;-2.6163,-1.1637,-.4932;3.9655,-1.5331,-.8478;3.4904,-2.739,-.3319;.2903,4.1153,-1.8477;2.5532,1.6504,1.3167;1.3382,.6623,2.1363;.301,-.2119,-1.905;3.77,.6139,-.7382;1.2936,-1.746,1.8505;-3.3948,-.4357,1.3799;-1.6253,-1.7203,-2.3187;4.7307,-1.5303,-1.6153;3.8796,-3.6856,-.6956;.3444,4.8879,-1.0754;-.5328,4.3288,-2.5298;1.2339,4.0787,-2.4003; 0.3337424 0.2389671 0.1823683 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 506 RedAO= T EigKep= 1.33D-06 NBF= 506 NBsUse= 504 1.00D-06 EigRej= 7.66D-07 NBFU= 504 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 521 521 521 521 521 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04555049335 -1646.04555049 1 1.640832769168e+03 -7.091928829644e+03 2.196928222775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246163278 LenY= 4245887128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7034 263.61 0.0043 0.000 73 77 -0.12649 73 79 0.10619 74 77 0.31563 74 78 0.19865 74 79 -0.24746 75 77 -0.29755 75 78 -0.16333 75 79 0.21451 76 77 -0.24255 76 78 -0.12364 76 79 0.14526 -1645.87270462 2 Singlet-A 4.9425 250.85 0.0018 0.000 72 77 -0.20675 72 79 -0.10333 73 77 -0.22001 73 80 -0.13072 74 79 -0.12091 75 77 0.10470 75 78 -0.27901 76 77 0.10741 76 78 0.35284 76 79 0.29344 3 Singlet-A 4.9658 249.68 0.0056 0.000 73 77 0.11188 73 79 0.12690 73 80 -0.11169 74 77 -0.11099 74 79 -0.21521 74 80 0.34230 74 82 0.11274 75 79 0.24288 75 80 -0.27758 76 78 -0.10334 76 80 -0.24451 4 Singlet-A 5.0166 247.15 0.0475 0.000 74 77 0.20986 75 78 -0.15556 76 77 0.54973 76 78 -0.29311 76 80 0.10818 5 Singlet-A 5.1795 239.38 0.0065 0.000 74 78 0.17328 75 77 -0.27774 75 78 0.23011 75 80 0.10965 76 77 0.29104 76 78 0.42397 76 80 -0.12622 6 Singlet-A 5.2126 237.86 0.0389 0.000 73 77 0.12539 74 77 0.32803 74 78 0.11190 75 77 0.39413 75 78 0.11830 75 79 0.18390 76 78 0.15973 76 79 -0.10642 76 80 0.26933 7 Singlet-A 5.2681 235.35 0.0214 0.000 72 77 0.12955 74 79 0.19987 75 78 0.23532 75 79 0.11234 75 80 0.17731 76 79 0.51864 76 80 0.15810 8 Singlet-A 5.3479 231.84 0.0196 0.000 70 80 -0.15433 71 80 -0.10197 72 77 -0.16345 73 77 0.37150 73 78 0.19154 73 79 -0.14914 74 77 0.14506 74 79 -0.14257 74 80 0.10421 75 79 -0.27234 76 79 0.21436 9 Singlet-A 5.4067 229.32 0.0436 0.000 73 78 0.21669 73 79 -0.11359 74 77 -0.32834 74 78 0.13806 75 77 -0.18964 75 79 0.20886 76 80 0.39603 10 Singlet-A 5.4320 228.25 0.0025 0.000 71 77 -0.15390 72 77 -0.19259 72 78 0.10055 73 77 0.36544 73 78 -0.11114 74 78 -0.25029 74 79 0.23331 75 77 -0.13502 75 78 -0.21367 75 79 0.26092 PT23978.900S 2021-11-24T09:52:48.000 -101.56898 -101.56536 -19.17515 -14.37665 -14.31900 -10.26160 -10.25804 -10.23627 -10.22314 -10.21697 -10.21537 -10.21492 -10.20916 -10.20699 -10.20345 -10.20330 -10.20135 -10.20038 -10.19388 -9.48371 -9.47990 -7.24831 -7.24456 -7.23855 -7.23813 -7.23471 -7.23435 -1.10278 -0.95497 -0.92893 -0.90325 -0.88516 -0.84223 -0.83056 -0.79159 -0.77344 -0.75969 -0.73287 -0.68465 -0.64754 -0.64333 -0.63268 -0.62233 -0.57771 -0.54852 -0.53349 -0.51443 -0.50699 -0.49820 -0.49088 -0.47739 -0.47369 -0.47067 -0.45592 -0.43938 -0.43247 -0.42508 -0.41871 -0.41150 -0.40921 -0.40000 -0.39624 -0.38691 -0.38076 -0.37652 -0.36648 -0.33532 -0.33422 -0.32682 -0.30137 -0.29432 -0.27906 -0.27174 -0.26873 -0.26507 -0.25851 -0.05009 -0.04468 -0.04250 -0.03751 -0.01516 -0.00989 -0.00293 0.00756 0.01152 0.01386 0.01952 0.02501 0.02948 0.03485 0.03666 0.04355 0.04561 0.05111 0.05598 0.06165 0.06400 0.06642 0.07117 0.07846 0.08066 0.08574 0.08929 0.09531 0.09746 0.10113 0.10334 0.10942 0.11138 0.11591 0.11645 0.12126 0.12580 0.12688 0.13090 0.13421 0.13702 0.14055 0.14350 0.14671 0.14853 0.15613 0.15913 0.16258 0.16796 0.17034 0.17218 0.18075 0.18131 0.18281 0.18548 0.18886 0.19120 0.19494 0.19717 0.20112 0.20270 0.20432 0.20768 0.20834 0.21368 0.22167 0.22481 0.22620 0.22717 0.22924 0.23487 0.23785 0.24239 0.24942 0.25037 0.25331 0.25708 0.25797 0.25897 0.26580 0.26867 0.27223 0.27564 0.28299 0.28564 0.29070 0.29386 0.29934 0.30735 0.31112 0.31164 0.31334 0.32209 0.32364 0.32947 0.33719 0.34229 0.34904 0.35364 0.36192 0.36440 0.37102 0.37462 0.37909 0.38977 0.39168 0.42454 0.42644 0.43407 0.45571 0.46120 0.46536 0.46882 0.48213 0.48373 0.48566 0.49263 0.49901 0.50527 0.51451 0.51724 0.52846 0.53850 0.54819 0.55204 0.55724 0.56395 0.56995 0.57633 0.57928 0.58911 0.59198 0.59435 0.60266 0.61361 0.62186 0.63025 0.63456 0.63963 0.64327 0.65111 0.65506 0.66252 0.66842 0.67065 0.67902 0.68597 0.69690 0.69942 0.70576 0.71268 0.71435 0.72459 0.72862 0.73698 0.74172 0.75087 0.75478 0.76767 0.77146 0.78144 0.79580 0.80377 0.81228 0.81444 0.82067 0.83198 0.83713 0.84589 0.85089 0.85576 0.85637 0.86112 0.86720 0.87600 0.87670 0.88529 0.89637 0.90561 0.90891 0.91570 0.92696 0.93354 0.93617 0.94739 0.95828 0.96890 0.97147 0.98488 0.98727 1.00131 1.00688 1.01488 1.02434 1.02636 1.03729 1.05060 1.05362 1.07208 1.07482 1.08190 1.08835 1.10316 1.10724 1.12477 1.13396 1.15660 1.16750 1.18673 1.19510 1.20191 1.21802 1.23336 1.24565 1.26298 1.27202 1.29562 1.30128 1.31849 1.34012 1.36493 1.38103 1.40912 1.41740 1.43368 1.45814 1.46059 1.48315 1.49037 1.51666 1.52057 1.53785 1.54048 1.54933 1.55801 1.56009 1.56075 1.56929 1.57379 1.58097 1.59083 1.60171 1.61016 1.62630 1.63920 1.64248 1.65426 1.66030 1.66886 1.67210 1.68684 1.70264 1.71172 1.73682 1.74481 1.75746 1.76502 1.76952 1.77838 1.79885 1.80351 1.82682 1.84206 1.84792 1.86262 1.87483 1.88994 1.89450 1.90982 1.92538 1.92937 1.94577 1.95080 1.95703 1.96574 1.97341 1.97848 1.99667 2.00930 2.02295 2.03936 2.05631 2.07405 2.07848 2.10343 2.10807 2.11859 2.13338 2.14958 2.16507 2.18958 2.20672 2.22660 2.23768 2.26177 2.27737 2.28204 2.30102 2.30995 2.32638 2.35068 2.36991 2.39032 2.40298 2.41619 2.41903 2.42976 2.43764 2.45573 2.46411 2.47809 2.49188 2.52201 2.52632 2.54741 2.55579 2.56309 2.56661 2.58083 2.59400 2.61574 2.63523 2.64914 2.66587 2.68844 2.69707 2.70159 2.70973 2.73298 2.73460 2.75350 2.75470 2.76471 2.77748 2.78360 2.79239 2.79927 2.81020 2.82360 2.83172 2.84818 2.85262 2.86578 2.89032 2.89430 2.91886 2.93246 2.95054 2.96672 2.98032 2.99562 3.00043 3.02004 3.02760 3.03784 3.08278 3.11026 3.12739 3.14588 3.16115 3.16610 3.21877 3.24165 3.26902 3.33099 3.34076 3.35466 3.37568 3.47081 3.48370 3.50458 3.51847 3.55328 3.61970 3.63848 3.69332 3.75576 3.77570 3.77854 3.80800 3.82802 3.87499 3.95718 3.97692 4.01205 4.01614 4.07578 4.07703 4.11569 4.13820 4.25164 4.29074 4.36008 4.42892 4.48496 4.71909 4.82219 5.03456 5.22198 5.47649 5.73346 9.77552 9.81448 23.50315 23.68286 23.86353 23.87671 23.91493 23.92640 23.93812 23.95578 24.01193 24.04203 24.05837 24.08087 24.13197 24.14822 25.83524 25.91498 26.10522 26.28565 26.59767 26.75147 35.56469 35.65425 49.91201 215.76751 215.81473 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.417676 0.414542 0.054679 -0.138920 -0.033424 -0.751273 -0.304999 0.775084 1.182285 -0.568390 -0.685971 -0.191723 -0.803519 -0.285116 -0.793200 0.456617 -0.153490 -0.145619 -0.216959 0.176543 0.168360 0.131978 0.135561 0.131615 0.166853 0.151039 0.131855 0.135402 0.146237 0.154788 0.141488 -0.00000 1.6795 1.9722 -1.8880 3.2054 -122.2833 -128.8186 -119.4853 1.2637 -6.4837 0.8508 1.2458 -5.2895 4.0437 1.2637 -6.4837 0.8508 17.9752 76.9928 -9.6697 -10.0094 4.9965 -15.2162 -2.5559 12.5212 -37.0592 15.6177 -4312.6762 -2799.5240 -1181.5831 -20.1594 -155.1313 33.1219 -36.2536 -6.8053 -5.5091 -1220.2153 -917.9126 -630.3068 48.7584 -46.7275 22.8540 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ16 PAULAPLA 2021-11-24T00:00:00.000 0 Electronic spectrum pyrifenox_ZCONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.0455505 RMSD=8.330e-09 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6371371634 -1.2347086555 -2.7826512529 0 -4.4584414628 0.9920770899 0.3371263429 0 0.5431736573 -3.0753173632 0.7381600498 0 1.5578542375 -2.3104834885 0.1613334406 0 1.8472919362 3.2792306761 0.467215075 0 2.1661300206 -0.2507542154 -0.8786093226 0 1.1414033277 -1.180720762 -0.2656636415 0 -0.2585868228 -0.6885377382 -0.1260556258 0 2.3764779059 0.9692198132 -0.0059818546 0 -1.1396227399 -0.6348191463 -1.2072234422 0 -0.7091381041 -0.2125492718 1.1091317111 0 3.1650855336 0.9100065216 1.1443604909 0 1.7427905919 2.182680459 -0.288597755 0 -2.4292957843 -0.1266064045 -1.0805794821 0 -1.9889317606 0.3045936554 1.2651717467 0 -2.8373490975 0.341692296 0.1625143938 0 3.2884364389 2.04333269 1.9405578831 0 2.6091396135 3.2013624671 1.5616145341 0 1.0684757067 -4.3454466672 1.1245341395 0 3.0994552146 -0.8028804986 -1.0051932086 0 1.8185398952 0.0554588487 -1.8692573286 0 -0.036466313 -0.2450222065 1.9571204743 0 3.6681835046 -0.0143100625 1.4097677708 0 1.1149646777 2.2697221818 -1.1722468807 0 -3.0958857738 -0.0992924426 -1.9311307138 0 -2.3247277291 0.6767425119 2.2238403413 0 3.8968942991 2.0349997125 2.837365859 0 2.6805478599 4.1038012257 2.1619907955 0 1.440387163 -4.8946770318 0.2547625534 0 0.2296872366 -4.88001572 1.5706691422 0 1.8711794956 -4.229433062 1.8588923173 Gaussian 16 24-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6371,-1.2347,-2.7827;-4.4584,.9921,.3371;.5432,-3.0753,.7382;1.5579,-2.3105,.1613;1.8473,3.2792,.4672;2.1661,-.2508,-.8786;1.1414,-1.1807,-.2657;-.2586,-.6885,-.1261;2.3765,.9692,-.006;-1.1396,-.6348,-1.2072;-.7091,-.2125,1.1091;3.1651,.91,1.1444;1.7428,2.1827,-.2886;-2.4293,-.1266,-1.0806;-1.9889,.3046,1.2652;-2.8373,.3417,.1625;3.2884,2.0433,1.9406;2.6091,3.2014,1.5616;1.0685,-4.3454,1.1245;3.0995,-.8029,-1.0052;1.8185,.0555,-1.8693;-.0365,-.245,1.9571;3.6682,-.0143,1.4098;1.115,2.2697,-1.1722;-3.0959,-.0993,-1.9311;-2.3247,.6767,2.2238;3.8969,2.035,2.8374;2.6805,4.1038,2.162;1.4404,-4.8947,.2548;.2297,-4.88,1.5707;1.8712,-4.2294,1.8589; oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_Z/gas/CONF15/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrifenox_Z CONF15 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 979 A 865 A 865 1268 979 76 76 1608.1552146064 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 -0.0329273996 0.000000 5.412389 0.000000 4.144525 6.459155 0.000000 3.826529 6.865393 1.395448 0.000000 6.091770 6.708969 6.492643 5.605555 0.000000 3.528718 6.848912 3.636769 2.386203 3.791266 0.000000 3.082426 6.036776 2.225991 1.277545 4.574555 1.513474 0.000000 2.738449 4.547283 2.662030 2.452093 4.530991 2.576285 1.490539 0.000000 4.652856 6.843564 4.502558 3.384463 2.416631 1.514616 2.493008 3.115468 0.000000 1.759071 4.005791 3.545751 3.457916 5.200499 3.344173 2.527375 1.395720 4.047084 0.000000 4.024422 4.013028 3.146640 3.230929 4.374919 3.495675 2.500384 1.398302 3.487274 2.393560 0.000000 5.871807 7.666585 4.787716 3.731098 2.794339 2.537259 3.233357 3.986331 1.395957 5.142659 4.033730 0.000000 4.854164 6.345419 5.489978 4.519421 1.335888 2.539475 3.416820 3.503687 1.397826 4.134064 3.701720 2.386628 0.000000 2.708648 2.716390 4.564897 4.712646 5.681954 4.601537 3.811186 2.436978 5.044904 1.391968 2.785887 6.109176 4.833875 0.000000 4.536703 2.726239 4.255949 4.542772 4.919534 4.708370 3.787956 2.432266 4.595037 2.777870 1.389121 5.190859 4.457259 2.425367 0.000000 3.999997 1.755400 4.840998 5.133405 5.537855 5.144875 4.281536 2.791892 5.254158 2.389986 2.394274 6.108701 4.956856 1.389638 1.391776 0.000000 6.961637 7.980617 5.931510 5.011613 2.403140 3.803960 4.457767 4.931063 2.402999 6.057122 4.664855 1.390530 2.716169 6.821171 5.597319 6.601687 0.000000 7.006403 7.505399 6.659054 5.783289 1.335734 4.250654 4.969492 5.118927 2.737508 6.036222 4.782311 2.394470 2.282884 6.591085 5.442555 6.308679 1.395018 0.000000 5.277490 7.723729 1.427745 2.303980 7.692485 4.688703 3.457377 4.086325 5.588794 4.907295 4.498999 5.658264 6.713277 5.907245 5.566902 6.176587 6.812534 7.714857 0.000000 4.160283 7.883242 3.838988 2.451568 4.516584 1.091771 2.126884 3.473097 2.159041 4.247216 4.395935 2.749340 3.356728 5.570468 5.680910 6.157859 4.100499 4.781514 4.605474 0.000000 2.920474 6.719068 4.269303 3.128728 3.981537 1.093604 2.134986 2.811892 2.148965 3.108939 3.915582 3.409594 2.651282 4.324265 4.937971 5.087959 4.541688 4.721508 5.375254 1.767512 0.000000 4.879111 4.869154 3.135669 3.167466 4.264824 3.590658 2.683967 2.141417 3.339230 3.373717 1.082879 3.499229 3.755362 3.868756 2.143127 3.377838 4.036313 4.362708 4.327537 4.349771 4.262922 0.000000 6.132009 8.258657 4.425665 3.359240 3.879621 2.747497 3.248415 4.269996 2.154108 5.508963 4.392109 1.085316 3.379105 6.587389 5.667941 6.633576 2.158666 3.388979 5.059504 2.603331 3.765376 3.751967 0.000000 4.236071 5.913835 5.704914 4.790916 2.059914 2.746629 3.567653 3.425268 2.154738 3.677057 3.833238 3.379126 1.087464 4.279320 4.408731 4.595614 3.803260 3.251847 7.002701 3.661557 2.425655 4.176443 4.289817 0.000000 2.838961 2.862278 5.405977 5.561031 6.449921 5.368385 4.679518 3.414055 5.898702 2.153554 3.866858 7.048198 5.596258 1.080984 3.406585 2.155147 7.767907 7.459283 6.686465 6.303542 4.917251 4.949725 7.544631 4.890746 0.000000 5.618413 2.865634 4.950763 5.315251 5.221535 5.536537 4.654231 3.413933 5.211428 3.859646 2.154889 5.599798 5.012474 3.402278 1.081804 2.150373 5.784067 5.581693 6.159926 6.483649 5.857142 2.481316 6.087303 5.089448 4.296592 0.000000 7.926729 8.783537 6.462929 5.613865 3.371438 4.693473 5.249989 5.785114 3.395906 6.989502 5.408679 2.160421 3.799161 7.748775 6.333170 7.441247 1.083769 2.155517 7.186365 4.843009 5.512753 4.630838 2.507990 4.885818 8.728845 6.397645 0.000000 7.997262 7.998633 7.624658 6.812204 2.060703 5.335919 6.015700 6.069611 3.823371 6.956999 5.588324 3.386838 3.251996 7.383841 6.086239 6.971266 2.159651 1.086253 8.663999 5.855089 5.777811 5.131901 4.301175 4.114856 8.233276 6.066411 2.493104 0.000000 5.190121 8.334077 2.085362 2.588549 8.186787 4.835003 3.762141 4.552268 5.943866 5.190399 5.222330 6.120484 7.104624 6.284273 6.309800 6.762182 7.375173 8.283701 1.093835 4.591600 5.399843 5.167050 5.487722 7.312378 6.953533 7.006716 7.792605 9.281602 0.000000 5.743783 7.614568 2.012034 3.217569 8.390921 5.583801 4.229436 4.548162 6.427137 5.254845 4.783268 6.505587 7.458420 6.057575 5.647634 6.217383 7.577963 8.424402 1.090122 5.611922 6.222255 4.658685 5.960221 7.708830 6.795392 6.150547 7.929084 9.330881 1.788189 0.000000 6.066626 8.345301 2.086054 2.581133 7.636581 4.838470 3.786946 4.584088 5.546086 5.602432 4.832756 5.347765 6.763387 6.630820 5.984176 6.778136 6.431398 7.473264 1.094109 4.631729 5.679980 4.418630 4.604150 7.211011 7.489598 6.466018 6.656129 8.377932 1.789236 1.789086 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;4;5;3;20;21;22;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4741,1.424,2.3351;-3.9845,-2.2272,-.7731;-.0152,2.8436,-1.2751;.9985,2.4796,-.3878;2.5528,-2.8116,.6167;1.8095,.8646,1.1704;.7579,1.3764,.2097;-.4411,.5259,-.0367;2.457,-.397,.6382;-1.4948,.4434,.8748;-.5101,-.2627,-1.1893;3.4357,-.3453,-.3558;2.0575,-1.6611,1.0811;-2.5879,-.3918,.6619;-1.5856,-1.1091,-1.4269;-2.6163,-1.1637,-.4932;3.9655,-1.5331,-.8478;3.4904,-2.739,-.3319;.2903,4.1153,-1.8477;2.5532,1.6504,1.3167;1.3382,.6623,2.1363;.301,-.2119,-1.905;3.77,.6139,-.7382;1.2936,-1.746,1.8505;-3.3948,-.4357,1.3799;-1.6253,-1.7203,-2.3187;4.7307,-1.5303,-1.6153;3.8796,-3.6856,-.6956;.3444,4.8879,-1.0754;-.5328,4.3288,-2.5298;1.2339,4.0787,-2.4003; 0.3337424 0.2389671 0.1823683 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= 7.02D-07 NBFU= 862 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 973 968 973 973 973 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1646.04896591651 -1646.10664788070 -0.057681964192 -1646.10650761906 0.000140261637 -1646.10700678472 -0.000499165662 -1646.10706056628 -0.000053781557 -1646.10706622395 -0.000005657675 -1646.10706728327 -0.000001059311 -1646.10706734561 -0.000000062346 -1646.10706736456 -0.000000018953 -1646.10706736510 -0.000000000531 -1646.10706736531 -0.000000000212 -1646.10706736530 0.000000000007 -1646.10706737 12 1.640560883069e+03 -7.092028662410e+03 2.197238424770e+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. PT23382S 2021-11-24T10:09:08.000 -101.56705 -101.56351 -19.17526 -14.37529 -14.31814 -10.25961 -10.25606 -10.23388 -10.22069 -10.21526 -10.21359 -10.21317 -10.20727 -10.20528 -10.20175 -10.20154 -10.19950 -10.19826 -10.19200 -9.48193 -9.47822 -7.24580 -7.24214 -7.23716 -7.23673 -7.23344 -7.23304 -1.09903 -0.95219 -0.92599 -0.90013 -0.88198 -0.83988 -0.82833 -0.78948 -0.77136 -0.75768 -0.73076 -0.68263 -0.64566 -0.64154 -0.63079 -0.62050 -0.57594 -0.54655 -0.53194 -0.51227 -0.50499 -0.49641 -0.48963 -0.47607 -0.47204 -0.46938 -0.45397 -0.43784 -0.43096 -0.42425 -0.41728 -0.41003 -0.40804 -0.39880 -0.39452 -0.38569 -0.37925 -0.37600 -0.36539 -0.33517 -0.33342 -0.32610 -0.30078 -0.29357 -0.27859 -0.27120 -0.26836 -0.26463 -0.25783 -0.05043 -0.04540 -0.04290 -0.03760 -0.01699 -0.00977 -0.00347 0.00630 0.01083 0.01276 0.01750 0.02380 0.02825 0.03320 0.03532 0.04192 0.04388 0.04950 0.05431 0.05968 0.06229 0.06414 0.06950 0.07584 0.07796 0.08395 0.08750 0.09384 0.09469 0.09942 0.10188 0.10680 0.10945 0.11249 0.11423 0.11925 0.12303 0.12486 0.12738 0.13175 0.13304 0.13668 0.13911 0.14175 0.14408 0.15174 0.15404 0.15838 0.16290 0.16570 0.16893 0.17555 0.17621 0.17829 0.17923 0.18402 0.18512 0.18860 0.18995 0.19367 0.19534 0.19720 0.19841 0.20004 0.20475 0.21094 0.21485 0.21831 0.22168 0.22253 0.22576 0.22828 0.23122 0.23857 0.24313 0.24457 0.24682 0.24896 0.25268 0.25524 0.25626 0.25917 0.26469 0.27212 0.27400 0.27607 0.28066 0.28626 0.28781 0.29432 0.29810 0.29925 0.30255 0.30599 0.31103 0.31379 0.31385 0.31682 0.32883 0.32980 0.33398 0.33727 0.34138 0.34350 0.34823 0.35813 0.35866 0.36444 0.36695 0.37101 0.37383 0.37799 0.38414 0.39004 0.39665 0.40058 0.40696 0.41485 0.41786 0.41823 0.42333 0.42900 0.43216 0.43488 0.44624 0.44908 0.45275 0.45363 0.45596 0.45809 0.46566 0.47105 0.47351 0.47896 0.48033 0.49074 0.49525 0.49953 0.50068 0.50478 0.50928 0.51500 0.52261 0.52337 0.53249 0.53872 0.54504 0.54834 0.55104 0.55475 0.55643 0.55955 0.56274 0.56293 0.57095 0.57531 0.57852 0.58290 0.58668 0.59270 0.59548 0.60276 0.60549 0.60683 0.60875 0.61309 0.62000 0.62178 0.62925 0.63479 0.63754 0.64043 0.64494 0.65202 0.66175 0.66363 0.66453 0.66850 0.67203 0.67799 0.68099 0.68830 0.69000 0.69668 0.70129 0.70346 0.71367 0.72034 0.72563 0.73235 0.73497 0.74794 0.75189 0.75715 0.76309 0.76701 0.77177 0.77839 0.78287 0.78775 0.79021 0.79492 0.80371 0.81272 0.81349 0.82774 0.82917 0.83798 0.84238 0.85259 0.85589 0.86353 0.86958 0.87919 0.88292 0.89098 0.89854 0.91006 0.91458 0.92450 0.93040 0.93654 0.94268 0.94765 0.95643 0.96238 0.97212 0.97731 0.99031 0.99190 1.00017 1.00696 1.01498 1.02383 1.02578 1.03814 1.04064 1.04723 1.05866 1.06362 1.07283 1.07373 1.08119 1.08966 1.09216 1.09739 1.10155 1.10677 1.11502 1.12117 1.12366 1.13329 1.13814 1.14214 1.14563 1.15401 1.15940 1.16162 1.16253 1.17233 1.17506 1.18338 1.18642 1.18913 1.19371 1.19760 1.20187 1.20479 1.21231 1.22213 1.22635 1.23138 1.23614 1.24186 1.24411 1.24937 1.25386 1.25973 1.26344 1.26363 1.27328 1.27641 1.28406 1.29003 1.29600 1.29923 1.30330 1.30852 1.31524 1.32111 1.32532 1.32883 1.33763 1.34379 1.34740 1.35139 1.35698 1.35915 1.36154 1.36979 1.37999 1.38396 1.39259 1.39765 1.40143 1.40858 1.41437 1.41640 1.42009 1.43485 1.44866 1.45449 1.45770 1.46400 1.46963 1.47474 1.48049 1.48693 1.49415 1.50057 1.51110 1.51445 1.52254 1.53707 1.54306 1.54770 1.56724 1.57102 1.57391 1.59242 1.60267 1.61152 1.62423 1.63472 1.63674 1.65316 1.66381 1.67842 1.68131 1.68653 1.69626 1.70541 1.70731 1.71390 1.72951 1.74595 1.76135 1.77088 1.78144 1.78539 1.80280 1.81031 1.82149 1.84053 1.86308 1.87110 1.88297 1.89915 1.90592 1.91210 1.91977 1.93105 1.94342 1.95049 1.96025 1.97132 1.98527 1.98729 1.99143 1.99960 2.01251 2.02085 2.02236 2.04062 2.05074 2.05380 2.05773 2.06449 2.09173 2.09355 2.10563 2.11002 2.11739 2.12586 2.14217 2.14650 2.15770 2.15916 2.16883 2.17215 2.18271 2.19396 2.20222 2.20444 2.20869 2.22284 2.23261 2.23979 2.25352 2.25960 2.27947 2.28913 2.30307 2.32657 2.32798 2.33563 2.36222 2.37927 2.39165 2.40166 2.41631 2.42531 2.43198 2.44477 2.46056 2.46971 2.49460 2.51649 2.51713 2.52076 2.53932 2.54624 2.57928 2.58102 2.59146 2.60010 2.61032 2.63196 2.63638 2.65377 2.67121 2.68289 2.68589 2.70332 2.72171 2.72618 2.73829 2.75274 2.76162 2.77568 2.79352 2.80207 2.81208 2.81356 2.82244 2.82634 2.82972 2.84497 2.84973 2.85370 2.85903 2.86827 2.87173 2.88731 2.88884 2.90697 2.91134 2.92150 2.92547 2.93396 2.94213 2.94880 2.95237 2.96086 2.96376 2.96821 2.97446 3.00362 3.01455 3.02942 3.03324 3.03784 3.05863 3.07021 3.07894 3.10453 3.11098 3.12509 3.12903 3.13841 3.15298 3.15390 3.17130 3.17585 3.18938 3.19712 3.20907 3.21192 3.23108 3.23616 3.24253 3.25790 3.26851 3.27767 3.28635 3.29401 3.30105 3.31112 3.31601 3.32397 3.34089 3.34767 3.35244 3.36072 3.37400 3.37945 3.39478 3.40196 3.41694 3.41775 3.42675 3.44631 3.44908 3.46366 3.47877 3.48575 3.49397 3.49943 3.51325 3.52378 3.52962 3.55019 3.55635 3.56129 3.57619 3.58775 3.59593 3.60846 3.61488 3.62815 3.63291 3.63796 3.65204 3.66295 3.67535 3.68945 3.69825 3.71210 3.72606 3.74262 3.74599 3.75699 3.77232 3.78823 3.79947 3.80881 3.83842 3.84407 3.85072 3.86982 3.88105 3.90993 3.93600 3.95131 3.96851 3.98525 4.00252 4.02694 4.04540 4.06215 4.09831 4.11579 4.12160 4.13416 4.14265 4.16981 4.18212 4.18563 4.20809 4.21597 4.21944 4.22393 4.23198 4.23988 4.24593 4.25390 4.26422 4.27189 4.27668 4.27873 4.29164 4.30552 4.32433 4.32599 4.34638 4.35430 4.35587 4.36482 4.38100 4.39063 4.41448 4.42913 4.43872 4.44194 4.45818 4.46918 4.47667 4.48167 4.49315 4.49555 4.50452 4.51753 4.53821 4.56262 4.56835 4.57364 4.58316 4.60967 4.62180 4.65397 4.67833 4.69092 4.70023 4.71128 4.72197 4.74922 4.76873 4.79636 4.81463 4.85087 4.87364 4.88252 4.92361 4.93089 4.98758 4.99993 5.06925 5.09622 5.10700 5.13977 5.15065 5.15608 5.19832 5.20124 5.20793 5.23270 5.26101 5.26529 5.27620 5.27792 5.29289 5.34711 5.38224 5.41377 5.43051 5.47749 5.50723 5.54914 5.57896 5.65999 5.67088 5.71064 5.75634 5.80458 5.81118 5.81625 5.83016 5.84426 5.85175 5.88400 5.90977 5.92098 5.93152 5.98579 6.00485 6.03642 6.06664 6.11567 6.14160 6.31912 6.47972 6.53381 6.88688 6.99770 7.07709 7.08979 7.11451 7.12881 7.13922 7.15649 7.18023 7.19136 7.20431 7.22661 7.25465 7.26896 7.27703 7.28892 7.29666 7.31364 7.34088 7.35089 7.36224 7.37849 7.39386 7.39706 7.41592 7.42213 7.43849 7.45699 7.47341 7.47921 7.51215 7.53613 7.54461 7.57083 7.57668 7.60736 7.61514 7.62805 7.67816 7.70824 7.76397 7.82349 7.83807 7.84179 7.84714 7.86775 7.90727 7.93027 7.94472 7.95108 7.95803 7.96867 7.97059 7.99710 8.00544 8.07941 8.13230 8.14366 8.15717 8.25204 8.26989 8.30887 8.32109 8.38785 8.39058 8.41006 8.41552 8.44748 8.61094 8.73004 8.85326 9.34842 10.03338 10.08257 10.30542 10.39649 10.44750 10.50729 10.62766 10.70165 11.14293 11.15388 11.24920 11.46811 14.42102 14.49605 14.50801 14.86541 15.16049 23.99319 24.25848 24.30449 24.50224 24.90106 24.91178 24.94602 25.09134 25.19302 25.34593 25.38721 25.39721 25.66147 25.76831 26.03271 26.20077 27.06550 27.25879 28.13227 28.47243 36.28405 36.31785 50.24650 216.03997 216.10305 1-A. Mulliken charges: 1 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 Cl Cl O N N C C C C C C C C C C C C C C H H H H H H H H H H H H -0.558471 -0.347596 -0.328338 -0.645555 -0.968542 -0.426182 0.641393 1.337803 1.103385 0.486215 -0.240942 -0.161494 -0.405081 -1.147657 -1.059224 1.192663 -0.196033 0.082284 -0.113787 0.148056 0.142157 0.146300 0.144994 0.158955 0.156591 0.151585 0.133095 0.145355 0.144899 0.140551 0.142621 -0.00000 1.5816 1.8828 -1.8160 3.0568 -122.0194 -128.6813 -119.3407 0.9952 -6.1266 0.8424 1.3277 -5.3342 4.0064 0.9952 -6.1266 0.8424 16.7415 73.1522 -9.0364 -10.5568 5.5953 -14.3824 -3.0121 12.0276 -35.1344 15.4439 -4306.7037 -2806.2340 -1181.1437 -20.1787 -149.4047 30.9039 -30.9844 -5.7338 -4.7164 -1218.4101 -916.2323 -632.5164 46.9295 -44.5579 22.3856 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ16 PAULAPLA 2021-11-24T00:00:00.000 0 Single Point pyrifenox_Z CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1646.1070674 RMSD=7.592e-09 Dipole=0.6691565,-0.7286313,0.6838728 Quadrupole=-0.2554528,-4.3989924,4.6544451,-0.5450195,3.6894302,-0.16134 PG=C01 [X(C14H12Cl2N2O1)] 0 -0.6371371634 -1.2347086555 -2.7826512529 0 -4.4584414628 0.9920770899 0.3371263429 0 0.5431736573 -3.0753173632 0.7381600498 0 1.5578542375 -2.3104834885 0.1613334406 0 1.8472919362 3.2792306761 0.467215075 0 2.1661300206 -0.2507542154 -0.8786093226 0 1.1414033277 -1.180720762 -0.2656636415 0 -0.2585868228 -0.6885377382 -0.1260556258 0 2.3764779059 0.9692198132 -0.0059818546 0 -1.1396227399 -0.6348191463 -1.2072234422 0 -0.7091381041 -0.2125492718 1.1091317111 0 3.1650855336 0.9100065216 1.1443604909 0 1.7427905919 2.182680459 -0.288597755 0 -2.4292957843 -0.1266064045 -1.0805794821 0 -1.9889317606 0.3045936554 1.2651717467 0 -2.8373490975 0.341692296 0.1625143938 0 3.2884364389 2.04333269 1.9405578831 0 2.6091396135 3.2013624671 1.5616145341 0 1.0684757067 -4.3454466672 1.1245341395 0 3.0994552146 -0.8028804986 -1.0051932086 0 1.8185398952 0.0554588487 -1.8692573286 0 -0.036466313 -0.2450222065 1.9571204743 0 3.6681835046 -0.0143100625 1.4097677708 0 1.1149646777 2.2697221818 -1.1722468807 0 -3.0958857738 -0.0992924426 -1.9311307138 0 -2.3247277291 0.6767425119 2.2238403413 0 3.8968942991 2.0349997125 2.837365859 0 2.6805478599 4.1038012257 2.1619907955 0 1.440387163 -4.8946770318 0.2547625534 0 0.2296872366 -4.88001572 1.5706691422 0 1.8711794956 -4.229433062 1.8588923173