Gaussian 16 GINC-DEPAZ16 ALCAMI Optimization Noviflumuron CONF1 water EM64L-G16RevC.01 2-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 131 131 784 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C17H7Cl2F9N2O3)] C1[X(C17H7Cl2F9N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 522.0851287999997 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2255,-2.3047,.6098;2.4486,3.0191,-.1938;6.1409,1.3711,-.1617;3.9997,-1.0759,-1.4984;4.0877,1.0379,-1.845;7.582,-.8694,.5938;5.8337,-2.0924,.2965;5.7963,-.471,1.7171;-.5999,-1.8564,.414;-6.4488,1.4466,1.6721;-6.1555,-1.9063,-1.572;3.5895,.3147,.2062;-2.5509,2.5562,-.3811;-4.1146,-1.1938,.3053;-1.9725,.3832,.0324;-4.1953,1.0326,-.1622;5.8174,.1078,-.5844;4.326,.0923,-.9178;2.2241,.3563,.1028;-.5869,.4599,.0449;6.2504,-.8495,.5249;1.4767,-.8033,.279;1.5533,1.5557,-.0734;.1007,-.736,.2431;.1689,1.6185,-.1016;-2.8436,1.3958,-.1783;-6.2449,-.2201,.0449;-4.7569,-.1837,.0849;-7.045,.5708,.8588;-6.8961,-1.1387,-.7705;-8.4195,.4686,.8787;-8.2677,-1.2648,-.7982;-9.022,-.4551,.0388;6.3734,-.1308,-1.4967;-.3074,2.5751,-.2335;-2.3916,-.5321,.1841;-4.8152,1.8036,-.3791;-9.0028,1.0938,1.5407;-8.7357,-1.9814,-1.4591;-10.0991,-.5474,.0374; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470795/Gau-608254.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470795/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Noviflumuron CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 -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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.71 1.7198 1.3709 1.3447 1.3457 1.3335 1.3306 1.3307 1.3325 1.3356 1.3343 1.362 1.37 1.2138 1.217 1.3878 1.3523 1.0181 1.3997 1.3623 1.0129 1.5283 1.5278 1.0947 1.3908 1.3855 1.3936 1.391 1.3781 1.3861 1.0768 1.489 1.3886 1.3902 1.3784 1.3777 1.3862 1.0814 1.3875 1.0814 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 118.7922 127.1 117.352 115.5421 129.1894 113.0207 117.7858 107.8711 106.6603 109.7525 115.3815 108.1546 108.9373 105.6644 111.5308 109.8627 110.9847 108.4196 110.242 120.0506 121.2252 118.5363 116.5165 125.9824 117.4936 107.9184 107.3825 109.2633 108.2142 111.83 112.0522 121.4132 119.0247 119.5048 119.5702 118.6824 121.6949 118.7129 118.7197 122.5655 120.1814 120.8375 118.9805 125.9115 118.8762 115.2109 123.1057 120.0033 116.7538 123.7993 120.7934 115.3976 118.2406 119.0106 122.7358 118.1908 119.2002 122.597 118.2992 120.2542 121.4456 118.4001 120.2563 121.3435 121.2049 119.3861 119.4088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 40 -58.5938 58.9354 179.0769 91.3387 -93.7168 -178.0213 3.0053 1.0509 -177.9225 -0.7529 178.8085 -179.8396 -0.2782 -177.6519 2.7537 3.1116 -176.4828 -2.1392 178.9898 177.0665 -1.8045 172.1278 57.1103 -64.5656 -68.7685 176.214 54.5381 53.4802 -61.5373 176.7868 -68.4367 172.1518 50.4457 171.7927 52.3813 -69.3248 49.9636 -69.4478 168.8461 -0.6498 176.5717 -175.7291 1.4924 1.1271 -176.2033 176.1461 -1.1842 -0.4377 -179.9452 178.6258 -0.8817 -179.838 0.4524 1.1975 -178.512 -2.693 176.8144 -179.9812 -0.4738 -177.5376 2.1773 -0.1842 179.5307 122.9107 -58.1815 -52.6908 126.217 3.069 -175.6061 178.8035 0.1285 -4.6386 176.6312 179.487 0.7568 -179.3254 0.3221 -0.6601 178.9874 -179.7798 0.2893 -1.0618 179.0072 0.341 -179.7674 -179.3021 0.5896 0.4887 -179.4029 -179.5811 0.5273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 817 A 784 A 1278 817 3896.5061009471 40 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= 784 RedAO= T EigKep= 1.01D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 7.20D-07 NBFU= 781 Berny optimization. local minimum Step number 28 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00337 0.00655 0.00741 0.00950 0.01555 0.01797 0.01874 0.01965 0.02025 0.02114 0.02163 0.02193 0.02239 0.02242 0.02254 0.02266 0.02271 0.02294 0.02302 0.02312 0.02326 0.02335 0.02352 0.02365 0.02552 0.02703 0.03020 0.04475 0.04911 0.05199 0.05521 0.06117 0.08488 0.08943 0.09336 0.09706 0.09834 0.15745 0.15926 0.15995 0.16000 0.16057 0.16133 0.17181 0.18198 0.20694 0.21738 0.22304 0.22740 0.23046 0.23310 0.23452 0.23754 0.23806 0.24775 0.24837 0.24932 0.24969 0.24981 0.25001 0.25031 0.25128 0.25333 0.25413 0.25632 0.26184 0.27403 0.28979 0.29566 0.29685 0.30741 0.32379 0.34209 0.34522 0.35806 0.35829 0.35868 0.36175 0.36249 0.37991 0.38721 0.42278 0.43716 0.44286 0.44643 0.44905 0.45263 0.46039 0.46149 0.47165 0.47598 0.47862 0.48371 0.48831 0.49056 0.49242 0.49717 0.50461 0.51025 0.51619 0.52589 0.53957 0.54545 0.56750 0.57335 0.58040 0.58709 0.59086 0.59533 0.62541 0.68478 0.96232 0.98096 -1.72324115e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.28198 3.30540 2.60995 2.57381 2.57568 2.54680 2.53797 2.53707 2.54882 2.56373 2.55611 2.58780 2.63125 2.31354 2.32041 2.63921 2.57001 1.92943 2.66420 2.59585 1.91556 2.90368 2.90433 2.06280 2.64532 2.63369 2.64494 2.63850 2.61804 2.62657 2.03555 2.82209 2.64051 2.64306 2.61155 2.61134 2.63250 2.04490 2.63382 2.04495 2.04607 2.07631 2.22002 2.05155 2.01146 2.26209 1.95916 2.06160 1.89331 1.87630 1.91426 2.01087 1.88265 1.88541 1.83949 1.95336 1.90872 1.94535 1.88843 1.92556 2.08721 2.11654 2.07419 2.03543 2.18973 2.05773 1.88483 1.87300 1.90439 1.88978 1.93962 1.96928 2.12089 2.08184 2.07991 2.09627 2.06568 2.12065 2.06404 2.08258 2.13647 2.09584 2.09581 2.09146 2.19937 2.07259 2.01122 2.15601 2.10486 2.02111 2.15025 2.11796 2.01492 2.06399 2.06608 2.15286 2.06748 2.06628 2.14910 2.06554 2.08685 2.13078 2.06842 2.08580 2.12897 2.10922 2.08708 2.08689 -0.99860 1.05659 -3.12817 1.62604 -1.62679 -3.06008 0.10845 0.06171 -3.05294 0.01168 -3.13385 -3.11051 0.02715 -3.11666 0.02855 -0.00412 3.14110 -0.06996 3.08271 3.10212 -0.02840 3.00684 1.01169 -1.12063 -1.17284 3.11520 0.98288 0.93450 -1.06065 3.09021 -1.12178 3.08490 0.95843 3.04862 0.97212 -1.15435 0.94279 -1.13371 3.02300 -0.01828 3.08742 -3.05134 0.05436 0.01741 -3.08709 3.04858 -0.05592 -0.01393 -3.14063 3.10283 -0.02387 3.13739 0.00871 0.02305 -3.10563 -0.03520 3.09134 3.14147 -0.01518 -3.08842 0.04030 0.01671 -3.13775 2.28422 -0.86822 -0.80236 2.32838 0.03532 -3.08162 3.12432 0.00739 -0.07186 3.09751 3.12066 0.00684 -3.12999 0.00776 -0.01308 3.12467 -3.12842 0.01147 -0.01458 3.12531 0.00480 -3.13660 -3.13285 0.00893 0.00843 -3.13336 -3.13141 0.00998 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -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 0.00004 0.00004 0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00003 0.00005 0.00003 -0.00001 -0.00002 0.00006 0.00007 -0.00005 -0.00004 -0.00007 -0.00005 0.00004 0.00006 -0.00003 -0.00004 -0.00003 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 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 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00006 -0.00007 -0.00009 -0.00011 -0.00005 -0.00007 -0.00001 0.00001 -0.00007 -0.00006 0.00007 0.00009 0.00014 0.00015 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00010 -0.00009 -0.00010 -0.00009 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00044 0.00042 0.00043 0.00041 0.00004 0.00002 0.00005 0.00003 -0.00003 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00000 3.28199 3.30541 2.60995 2.57380 2.57568 2.54680 2.53797 2.53708 2.54882 2.56374 2.55610 2.58781 2.63125 2.31354 2.32042 2.63922 2.57002 1.92943 2.66420 2.59586 1.91556 2.90368 2.90433 2.06280 2.64532 2.63370 2.64494 2.63851 2.61804 2.62658 2.03555 2.82209 2.64052 2.64308 2.61155 2.61134 2.63250 2.04490 2.63381 2.04495 2.04607 2.07630 2.22003 2.05154 2.01145 2.26209 1.95914 2.06161 1.89332 1.87630 1.91426 2.01086 1.88265 1.88541 1.83949 1.95336 1.90872 1.94535 1.88843 1.92555 2.08722 2.11653 2.07418 2.03542 2.18974 2.05773 1.88482 1.87300 1.90439 1.88978 1.93962 1.96928 2.12089 2.08184 2.07991 2.09627 2.06568 2.12066 2.06404 2.08258 2.13647 2.09584 2.09581 2.09146 2.19938 2.07258 2.01122 2.15604 2.10486 2.02108 2.15022 2.11796 2.01495 2.06399 2.06607 2.15288 2.06750 2.06626 2.14910 2.06554 2.08685 2.13079 2.06843 2.08579 2.12896 2.10921 2.08708 2.08690 -0.99861 1.05657 -3.12819 1.62603 -1.62679 -3.06010 0.10843 0.06166 -3.05301 0.01158 -3.13395 -3.11056 0.02709 -3.11667 0.02856 -0.00419 3.14104 -0.06990 3.08279 3.10225 -0.02825 3.00680 1.01164 -1.12068 -1.17288 3.11515 0.98283 0.93445 -1.06070 3.09016 -1.12188 3.08480 0.95834 3.04852 0.97202 -1.15445 0.94270 -1.13381 3.02291 -0.01826 3.08744 -3.05133 0.05437 0.01741 -3.08711 3.04859 -0.05593 -0.01395 -3.14065 3.10283 -0.02388 3.13741 0.00872 0.02306 -3.10563 -0.03521 3.09134 3.14146 -0.01518 -3.08843 0.04030 0.01671 -3.13774 2.28467 -0.86780 -0.80193 2.32879 0.03535 -3.08160 3.12437 0.00741 -0.07189 3.09750 3.12061 0.00682 -3.13002 0.00774 -0.01309 3.12467 -3.12839 0.01150 -0.01458 3.12531 0.00478 -3.13660 -3.13287 0.00893 0.00844 -3.13336 -3.13140 0.00998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001583 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.585882e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.7367 1.7491 1.3811 1.362 1.363 1.3477 1.343 1.3426 1.3488 1.3567 1.3526 1.3694 1.3924 1.2243 1.2279 1.3966 1.36 1.021 1.4098 1.3737 1.0137 1.5366 1.5369 1.0916 1.3998 1.3937 1.3996 1.3962 1.3854 1.3899 1.0772 1.4934 1.3973 1.3986 1.382 1.3819 1.3931 1.0821 1.3938 1.0821 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 118.964 127.1977 117.5451 115.2484 129.6081 112.2515 118.1209 108.4787 107.5038 109.679 115.2143 107.8678 108.0258 105.3951 111.9195 109.3616 111.4605 108.1988 110.3263 119.5884 121.2686 118.8421 116.6213 125.462 117.8995 107.9926 107.3152 109.1134 108.2764 111.1318 112.8316 121.5182 119.2804 119.17 120.1075 118.355 121.5045 118.2608 119.3231 122.4106 120.0829 120.0809 119.8321 126.0146 118.7507 115.2344 123.5304 120.5996 115.8009 123.2001 121.3502 115.4466 118.258 118.3779 123.3495 118.4578 118.3892 123.1346 118.347 119.5679 122.0847 118.5119 119.5073 121.9807 120.8492 119.5807 119.5701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 -57.2153 60.5379 -179.2311 93.1653 -93.208 -175.3299 6.2138 3.5358 -174.9204 0.6689 -179.5561 -178.2192 1.5558 -178.5716 1.6361 -0.2361 179.9716 -4.0086 176.626 177.7381 -1.6273 172.2792 57.9656 -64.2077 -67.1985 178.4879 56.3146 53.5427 -60.7708 177.0559 -64.2734 176.7518 54.9141 174.673 55.6982 -66.1395 54.0179 -64.9569 173.2054 -1.0475 176.8964 -174.8291 3.1148 0.9976 -176.8771 174.6707 -3.204 -0.7983 -179.9447 177.7789 -1.3674 179.7593 0.4988 1.3209 -177.9395 -2.0167 177.1209 179.9928 -0.8696 -176.9532 2.3091 0.9576 -179.7801 130.8764 -49.7454 -45.972 133.4062 2.0234 -176.5639 179.0105 0.4232 -4.1173 177.4743 178.8006 0.3922 -179.3353 0.4447 -0.7496 179.0304 -179.245 0.6574 -0.8356 179.0669 0.2749 -179.714 -179.4993 0.5118 0.483 -179.528 -179.4169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0479724986 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0851287999997 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0.3226230 0.0383074 0.0357534 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= 760 760 760 760 760 MxSgAt= 40 MxSgA2= 40. 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= 784 RedAO= T EigKep= 1.15D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 7.16D-07 NBFU= 781 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= 756 755 756 756 756 MxSgAt= 40 MxSgA2= 40. 1 3.59275691e+00 -3.80851611e-02 8.11144127e-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 32 33 34 35 36 37 38 39 40 17 17 9 9 9 9 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.006085215 -0.013102371 0.003497761 0.006716319 0.013666504 -0.000697250 0.003404102 0.009403314 0.001284397 -0.001398519 -0.012209676 -0.006812484 -0.001253643 0.009673148 -0.010576317 0.013571528 0.000324144 0.000361143 -0.004372176 -0.011066045 -0.003456287 -0.004433080 0.003492626 0.011292524 -0.009038576 -0.010742638 0.001874530 0.006761159 0.010609039 0.009425982 0.007386457 -0.008834984 -0.009324140 0.010047200 0.000491776 0.009480129 0.004068735 0.016688407 -0.003321928 0.009336613 -0.014300625 0.003303941 0.000124818 -0.003461507 0.000731921 -0.004024548 0.003388838 -0.001077376 0.001386910 -0.002254078 -0.005095854 0.004295700 -0.000469426 0.004885017 -0.008303647 0.000366970 -0.002160593 0.002301609 0.001244091 0.000128006 -0.002734375 0.001987412 -0.004249392 -0.001647235 0.003053676 0.000448923 -0.004869040 -0.003288511 0.001621100 0.002724633 0.004972973 -0.001473007 -0.001524230 0.004826596 -0.001357310 -0.001199427 -0.006230169 0.001306866 0.002729558 0.000029085 0.000603033 -0.009532138 0.004913888 -0.002186868 -0.005592682 -0.005291829 -0.005288777 -0.006144144 0.004523758 0.004869096 -0.003104264 0.002792004 0.002837464 -0.002639395 -0.003390128 -0.003145686 -0.005219651 -0.000433769 -0.000014543 -0.001295569 -0.000390991 0.001703189 -0.001346406 -0.000501618 -0.000046883 -0.001248219 -0.001858002 0.000249486 -0.000172617 0.001342079 0.000534303 0.000683065 0.000927038 0.000722105 0.000825165 -0.000752902 -0.000790627 -0.001355207 -0.000138097 -0.000085592 0.016688407 0.005553900 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2806.85713157340 -2806.85714258019 -0.000011006792 -2806.85714255442 0.000000025775 -2806.85714270071 -0.000000146292 -2806.85714270592 -0.000000005205 -2806.85714270736 -0.000000001445 -2806.85714270791 -0.000000000543 -2806.85714270754 0.000000000367 -2806.85714270775 -0.000000000209 -2806.85714270772 0.000000000029 -2806.85714271 10 2.798532590157e+03 -1.436441115875e+04 4.893763719770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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) PT297034.500S Tue Sep 3 05:21:35 2024 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 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.332050 0.376636 -0.103374 -0.049243 -0.075316 -0.123389 -0.085793 -0.089797 -0.160192 -0.164775 -0.169293 0.102028 -0.446180 -0.390761 -0.352285 -0.213998 -0.202723 -0.381746 -1.854836 -0.101154 0.457477 1.412959 0.246341 -0.401625 0.124118 0.583026 2.051741 -0.340594 -1.113351 -0.900049 0.272945 0.268059 -0.380018 0.309226 0.210633 0.395625 0.406682 0.180613 0.180630 0.189703 -0.00000 -101.58119 -101.57283 -24.73985 -24.73729 -24.73643 -24.72817 -24.72554 -24.72522 -24.71680 -24.71357 -24.71081 -19.21214 -19.14057 -19.12634 -14.38374 -14.37912 -10.45895 -10.43649 -10.34401 -10.32997 -10.31687 -10.29589 -10.29026 -10.28936 -10.28244 -10.27360 -10.26714 -10.26458 -10.22227 -10.20881 -10.20386 -10.19509 -10.19465 -9.49574 -9.48749 -7.26087 -7.25239 -7.25038 -7.24979 -7.24221 -7.24171 -1.34780 -1.31278 -1.26597 -1.26195 -1.25648 -1.25290 -1.25184 -1.25081 -1.24127 -1.13036 -1.10322 -1.08050 -0.98229 -0.95755 -0.93063 -0.90030 -0.89503 -0.85192 -0.84355 -0.80258 -0.78900 -0.77603 -0.76387 -0.74418 -0.71314 -0.69398 -0.67612 -0.65408 -0.65320 -0.64467 -0.63718 -0.63184 -0.62722 -0.62185 -0.60691 -0.60225 -0.59599 -0.58716 -0.57783 -0.56509 -0.55652 -0.55037 -0.54035 -0.53722 -0.52371 -0.51201 -0.51147 -0.50536 -0.49990 -0.49876 -0.49699 -0.49058 -0.48690 -0.48564 -0.48282 -0.47732 -0.47567 -0.47242 -0.47015 -0.46555 -0.46223 -0.45964 -0.45882 -0.45652 -0.45092 -0.44295 -0.44061 -0.43700 -0.43499 -0.41492 -0.41169 -0.41063 -0.40055 -0.39736 -0.38899 -0.38848 -0.38434 -0.37789 -0.37099 -0.37008 -0.34371 -0.33439 -0.32283 -0.31962 -0.31459 -0.30768 -0.28240 -0.27016 -0.26943 -0.25472 -0.07647 -0.04943 -0.04217 -0.03255 -0.02665 -0.01114 -0.00258 -0.00100 0.00764 0.01371 0.01808 0.02079 0.02369 0.03024 0.03352 0.03627 0.03887 0.04153 0.04533 0.04969 0.05066 0.05620 0.05748 0.06189 0.06466 0.06647 0.07122 0.07347 0.07734 0.07989 0.08348 0.08557 0.09032 0.09362 0.09606 0.09791 0.10009 0.10499 0.10615 0.11041 0.11304 0.11410 0.11902 0.11975 0.12065 0.12395 0.12623 0.12756 0.13022 0.13698 0.13873 0.14090 0.14264 0.14394 0.14690 0.15015 0.15393 0.15699 0.15750 0.16168 0.16337 0.16662 0.17086 0.17276 0.17365 0.17503 0.17781 0.17949 0.18288 0.18543 0.18940 0.19006 0.19246 0.19335 0.19552 0.19890 0.20111 0.20329 0.20710 0.20796 0.21325 0.21442 0.21745 0.22267 0.22363 0.22501 0.22704 0.23253 0.23414 0.23505 0.23893 0.24103 0.24433 0.24689 0.24794 0.25000 0.25416 0.25702 0.25915 0.25970 0.26490 0.26636 0.26883 0.27129 0.27175 0.27420 0.27705 0.28197 0.28606 0.28977 0.29093 0.29524 0.30167 0.30295 0.30351 0.30721 0.31070 0.31493 0.31761 0.32009 0.32118 0.32208 0.32720 0.32967 0.33234 0.33464 0.33767 0.34081 0.34163 0.34369 0.34682 0.34710 0.35191 0.35669 0.35714 0.36037 0.36151 0.36679 0.36983 0.37185 0.37708 0.38029 0.38104 0.38327 0.38698 0.38986 0.39213 0.39323 0.40085 0.40438 0.40998 0.41436 0.41922 0.42227 0.42546 0.43169 0.43402 0.43758 0.43955 0.44546 0.44927 0.45059 0.45737 0.45906 0.46306 0.47336 0.47474 0.47988 0.48531 0.48910 0.49158 0.49545 0.50238 0.50317 0.51103 0.51858 0.51972 0.52309 0.52399 0.52686 0.53771 0.54513 0.55174 0.56009 0.56833 0.57011 0.57343 0.58264 0.58599 0.59106 0.59647 0.59866 0.60710 0.61325 0.61859 0.61964 0.62609 0.62686 0.63115 0.63328 0.64018 0.64715 0.65606 0.66281 0.66550 0.67185 0.67849 0.68446 0.68690 0.69561 0.69832 0.70100 0.70797 0.70953 0.71253 0.71391 0.71751 0.72144 0.73494 0.74211 0.75207 0.75415 0.75709 0.76122 0.77049 0.77866 0.79783 0.80448 0.81557 0.81920 0.83076 0.83423 0.83785 0.84199 0.85263 0.85547 0.85771 0.86376 0.87350 0.87932 0.88777 0.88958 0.89688 0.90666 0.90797 0.91846 0.92206 0.92302 0.92709 0.93592 0.94296 0.95359 0.95578 0.96604 0.96743 0.98316 0.99149 1.00016 1.00477 1.00866 1.01386 1.01801 1.02784 1.03067 1.04086 1.04261 1.05463 1.05741 1.05849 1.06842 1.07770 1.08708 1.09397 1.11135 1.12185 1.13219 1.14126 1.15300 1.16279 1.16662 1.17265 1.17673 1.18446 1.18936 1.18996 1.19889 1.21260 1.21596 1.22978 1.23554 1.24134 1.25381 1.25876 1.26666 1.28119 1.28291 1.28892 1.29184 1.30444 1.31442 1.33152 1.34314 1.35720 1.35995 1.36498 1.37746 1.38598 1.39169 1.39972 1.40624 1.41251 1.42602 1.42810 1.42964 1.43182 1.43397 1.43409 1.44257 1.44651 1.45405 1.45657 1.46593 1.47068 1.47331 1.47829 1.48923 1.49716 1.50263 1.51130 1.51646 1.52386 1.52898 1.53140 1.53574 1.53953 1.54586 1.54845 1.55692 1.56223 1.56518 1.57177 1.57247 1.57663 1.58049 1.59403 1.59960 1.61360 1.62785 1.63248 1.63783 1.64406 1.64539 1.64869 1.65563 1.66661 1.67983 1.69684 1.70858 1.73098 1.73527 1.73642 1.74775 1.75499 1.76618 1.77202 1.77530 1.78415 1.78724 1.79459 1.81328 1.81679 1.83331 1.84238 1.84713 1.85807 1.86516 1.87382 1.88194 1.88971 1.89139 1.89800 1.90215 1.92611 1.93908 1.95012 1.95586 1.96088 1.97054 1.98304 1.99333 1.99556 2.00050 2.01307 2.02075 2.02703 2.03843 2.05278 2.05758 2.07633 2.07917 2.09252 2.10537 2.11705 2.14322 2.14993 2.16027 2.16749 2.17417 2.20357 2.21634 2.23091 2.24001 2.24200 2.26088 2.27549 2.27818 2.28510 2.29117 2.29730 2.30915 2.31932 2.32044 2.32622 2.36567 2.37272 2.40325 2.41265 2.44032 2.44672 2.44827 2.47504 2.48426 2.49849 2.53417 2.56085 2.59016 2.61129 2.62661 2.64801 2.65076 2.68284 2.69317 2.69521 2.70786 2.72287 2.73457 2.73636 2.74969 2.75615 2.75962 2.76483 2.76676 2.77812 2.78359 2.78878 2.81420 2.82789 2.84000 2.85154 2.86118 2.86541 2.87059 2.87842 2.88709 2.90546 2.91814 2.92387 2.93207 2.93712 2.94556 2.95037 2.96128 2.97133 3.00233 3.06007 3.06898 3.07319 3.07560 3.09256 3.10146 3.12785 3.14237 3.15457 3.16249 3.17028 3.17714 3.21069 3.22771 3.25568 3.26860 3.30988 3.31625 3.33452 3.33639 3.34387 3.37375 3.37689 3.39319 3.45365 3.52036 3.52711 3.52819 3.56916 3.57194 3.60940 3.61898 3.64327 3.66027 3.69034 3.70267 3.72711 3.73278 3.73582 3.75136 3.75371 3.75645 3.75760 3.76802 3.77505 3.77589 3.77711 3.78296 3.78413 3.78662 3.79853 3.81486 3.82038 3.84812 3.85333 3.86035 3.87269 3.87719 3.88681 3.89104 3.90389 3.92676 3.95525 3.95845 3.95908 3.96295 3.98266 3.99994 4.00471 4.02672 4.04503 4.05705 4.07196 4.09493 4.09700 4.10421 4.10466 4.11209 4.12202 4.16937 4.18630 4.20974 4.23999 4.28340 4.58648 4.68216 4.73796 4.80792 4.81275 4.83573 4.84330 4.84877 4.86382 4.88541 4.91393 4.92084 4.93512 4.96552 5.05061 5.06807 5.16908 5.17765 5.26612 5.32889 5.38239 5.74670 5.75926 5.83245 6.29479 6.30693 6.31007 6.31967 6.33849 6.34366 6.34730 6.36313 6.36380 6.37304 6.38401 6.40314 6.41166 6.44687 6.44771 6.46175 6.46676 6.47296 6.49503 6.57395 6.62551 6.70694 6.73445 6.74424 6.75042 6.77382 6.79253 9.80619 9.82189 23.43566 23.47347 23.50701 23.57229 23.71901 23.82477 23.82785 23.84471 23.84636 23.90637 23.94754 23.98085 24.00343 24.03115 24.07146 24.10401 24.16921 25.87898 25.88500 26.26161 26.33610 26.63693 26.84101 35.58945 35.65085 49.92468 49.99759 50.02056 66.73626 66.74477 66.76900 66.77857 66.78448 66.78677 66.79466 66.80260 66.82692 215.80489 215.82398 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 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.372159 0.401338 -0.108559 -0.059214 -0.078829 -0.126110 -0.089151 -0.088666 -0.168220 -0.171949 -0.177965 0.092210 -0.448569 -0.398356 -0.338005 -0.230998 -0.195880 -0.390580 -1.663686 -0.207920 0.450580 1.311382 0.289919 -0.457872 0.134163 0.555014 2.232332 -0.265239 -1.243375 -1.008199 0.294668 0.296679 -0.395058 0.311864 0.213152 0.395518 0.399649 0.183989 0.184056 0.193726 -0.00000 3.82240183e+00 6.77644743e-02 6.24121254e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.7156 0.1722 1.5864 9.8457 -107.5376 -216.9500 -198.6528 8.2070 -12.1819 -2.0538 66.8425 -42.5699 -24.2727 8.2070 -12.1819 -2.0538 796.9748 -41.3636 2.8124 -56.4393 -14.9365 89.4290 -57.6618 -9.5978 -5.1130 -7.7383 -19542.2883 -2888.4240 -766.1424 -13.5762 -713.5452 49.6283 -18.0815 -2.9874 -10.1224 -5378.7687 -4888.6296 -611.2163 -130.7361 28.6832 33.0182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2806.8571427 1.86E-9 3.877E-6 49.6550321,-31.5769776,-18.0780545,-6.4262677,-9.0047815,1.7183386 C01 [X(C17H7Cl2F9N2O3)] -3.8224802 0.070303 -0.6233599 -0.000001266 -0.000003649 0.000003371 0.000004281 0.000000216 -0.000000714 0.000001231 -0.000003258 0.000003165 0.000001632 0.000001380 0.000006887 0.000000731 -0.000004899 0.000002037 0.000000005 -0.000006857 0.000004551 -0.000002506 -0.000002786 0.000006125 -0.000002158 -0.000004553 0.000004510 -0.000002593 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-0.000000953 -0.000000454 0.000001800 0.000000791 0.000000987 0.000003528 0.000000365 0.000000665 0.000006943 -0.000003851 -0.000000791 0.000005218 -0.000002207 -0.000000567 0.000007289 -0.000003727 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2814,-2.3414,.5266;2.4284,3.0885,-.0158;6.2209,1.3867,.0328;4.0689,-.9287,-1.5782;4.185,1.2288,-1.7514;7.6207,-.9164,.6377;5.9151,-2.1405,.0627;5.7471,-.728,1.71;-.5922,-1.9032,.3012;-6.4177,1.6308,1.4503;-6.2861,-2.1403,-1.3944;3.6219,.3361,.2448;-2.5634,2.5282,-.4999;-4.1288,-1.2518,.205;-1.9731,.3517,-.0296;-4.2127,.9911,-.2469;5.8785,.1659,-.5148;4.3869,.1982,-.8826;2.2356,.3696,.1189;-.5799,.4386,.0157;6.2807,-.9221,.4935;1.5014,-.8157,.2436;1.5488,1.5767,.0016;.1183,-.763,.1816;.1609,1.6197,-.0599;-2.8525,1.3611,-.2694;-6.2768,-.2515,.0273;-4.7837,-.2314,.0108;-7.053,.6552,.7539;-6.983,-1.2484,-.6537;-8.4319,.5913,.8216;-8.3611,-1.3468,-.632;-9.0826,-.4193,.1175;6.4463,.0024,-1.4326;-.3421,2.5675,-.1541;-2.3938,-.5671,.1157;-4.8271,1.7763,-.4302;-8.9714,1.3169,1.416;-8.8482,-2.1335,-1.1932;-10.1628,-.4852,.1528; Gaussian 16 GINC-DEPAZ16 ALCAMI Optimization Noviflumuron CONF1 water EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] 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 0 0 0 0 0 0 0 0 0 522.0851287999997 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Optimization Noviflumuron CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 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: "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 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 6 7 8 9 10 11 12 12 13 14 15 15 15 16 16 16 17 17 17 19 19 20 20 22 23 25 27 27 27 29 30 31 31 32 32 33 22 23 17 18 18 21 21 21 24 29 30 18 19 26 28 20 26 36 26 28 37 18 21 34 22 23 24 25 24 25 35 28 29 30 31 32 33 38 33 39 40 1.7367 1.7491 1.3811 1.362 1.363 1.3477 1.343 1.3426 1.3488 1.3567 1.3526 1.3694 1.3924 1.2243 1.2279 1.3966 1.36 1.021 1.4098 1.3737 1.0137 1.5366 1.5369 1.0916 1.3998 1.3937 1.3996 1.3962 1.3854 1.3899 1.0772 1.4934 1.3973 1.3986 1.382 1.3819 1.3931 1.0821 1.3938 1.0821 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 18 20 20 26 26 26 28 3 3 3 18 18 21 4 4 4 5 5 12 12 12 22 15 15 24 6 6 6 7 7 8 1 1 19 2 2 19 9 9 20 20 20 23 13 13 15 28 28 29 14 14 16 10 10 27 11 11 27 29 29 33 30 30 33 31 31 32 12 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 19 26 36 36 28 37 37 18 21 34 21 34 34 5 12 17 12 17 17 22 23 23 24 25 25 7 8 17 8 17 17 19 24 24 19 25 25 20 22 22 23 35 35 15 16 16 29 30 30 16 27 27 27 31 31 27 32 32 33 38 38 33 39 39 32 40 40 118.964 127.1977 117.5451 115.2484 129.6081 112.2515 118.1209 108.4787 107.5038 109.679 115.2143 107.8678 108.0258 105.3951 111.9195 109.3616 111.4605 108.1988 110.3263 119.5884 121.2686 118.8421 116.6213 125.462 117.8995 107.9926 107.3152 109.1134 108.2764 111.1318 112.8316 121.5182 119.2804 119.17 120.1075 118.355 121.5045 118.2608 119.3231 122.4106 120.0829 120.0809 119.8321 126.0146 118.7507 115.2344 123.5304 120.5996 115.8009 123.2001 121.3502 115.4466 118.258 118.3779 123.3495 118.4578 118.3892 123.1346 118.347 119.5679 122.0847 118.5119 119.5073 121.9807 120.8492 119.5807 119.5701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 19 19 19 18 18 26 26 36 36 20 20 36 36 28 28 37 37 26 26 37 37 3 3 3 21 21 21 34 34 34 3 3 3 18 18 18 34 34 34 12 12 23 23 12 12 22 22 15 15 25 25 15 15 24 24 1 1 19 19 2 2 19 19 29 29 30 30 28 28 30 30 28 28 29 29 10 10 27 27 11 11 27 27 29 29 38 38 30 30 39 39 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 18 18 18 19 19 20 20 20 20 26 26 26 26 26 26 26 26 28 28 28 28 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 4 5 17 22 23 24 25 24 25 13 16 13 16 13 15 13 15 14 27 14 27 4 5 12 4 5 12 4 5 12 6 7 8 6 7 8 6 7 8 1 24 1 24 2 25 2 25 9 22 9 22 23 35 23 35 9 20 9 20 20 35 20 35 14 16 14 16 10 31 10 31 11 32 11 32 33 38 33 38 33 39 33 39 32 40 32 40 31 40 31 40 -57.2153 60.5379 -179.2311 93.1653 -93.208 -175.3299 6.2138 3.5358 -174.9204 0.6689 -179.5561 -178.2192 1.5558 -178.5716 1.6361 -0.2361 179.9716 -4.0086 176.626 177.7381 -1.6273 172.2792 57.9656 -64.2077 -67.1985 178.4879 56.3146 53.5427 -60.7708 177.0559 -64.2734 176.7518 54.9141 174.673 55.6982 -66.1395 54.0179 -64.9569 173.2054 -1.0475 176.8964 -174.8291 3.1148 0.9976 -176.8771 174.6707 -3.204 -0.7983 -179.9447 177.7789 -1.3674 179.7593 0.4988 1.3209 -177.9395 -2.0167 177.1209 179.9928 -0.8696 -176.9532 2.3091 0.9576 -179.7801 130.8764 -49.7454 -45.972 133.4062 2.0234 -176.5639 179.0105 0.4232 -4.1173 177.4743 178.8006 0.3922 -179.3353 0.4447 -0.7496 179.0304 -179.245 0.6574 -0.8356 179.0669 0.2749 -179.714 -179.4993 0.5118 0.483 -179.528 -179.4169 0.5721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00288 0.00378 0.00520 0.00660 0.00709 0.01040 0.01116 0.01213 0.01285 0.01705 0.01738 0.01745 0.01777 0.01927 0.02113 0.02145 0.02218 0.02289 0.02333 0.02435 0.02682 0.02875 0.02881 0.03052 0.03326 0.03368 0.03470 0.04238 0.05407 0.05546 0.05776 0.06056 0.08411 0.08822 0.09707 0.10025 0.10407 0.10563 0.10936 0.11498 0.11978 0.13087 0.13782 0.14762 0.15723 0.16042 0.17334 0.17833 0.18284 0.18499 0.18691 0.18863 0.19074 0.19769 0.19882 0.20222 0.20634 0.20776 0.21349 0.21597 0.22057 0.22946 0.23341 0.23963 0.24110 0.24725 0.24893 0.25328 0.25858 0.26295 0.27602 0.28185 0.29812 0.30704 0.32055 0.32705 0.33131 0.33472 0.33640 0.33844 0.34366 0.35551 0.36077 0.36367 0.36412 0.36478 0.36910 0.37592 0.38006 0.38670 0.39426 0.40229 0.41054 0.41367 0.42724 0.42981 0.44485 0.45296 0.45815 0.46061 0.46913 0.47471 0.48152 0.49146 0.50181 0.51472 0.52014 0.52051 0.53339 0.55785 0.66616 0.76324 0.78219 Angle between quadratic step and forces= 77.63 degrees. 1 2 0.00035396 0.00000008 0.00000005 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.28198 3.30540 2.60995 2.57381 2.57568 2.54680 2.53797 2.53707 2.54882 2.56373 2.55611 2.58780 2.63125 2.31354 2.32041 2.63921 2.57001 1.92943 2.66420 2.59585 1.91556 2.90368 2.90433 2.06280 2.64532 2.63369 2.64494 2.63850 2.61804 2.62657 2.03555 2.82209 2.64051 2.64306 2.61155 2.61134 2.63250 2.04490 2.63382 2.04495 2.04607 2.07631 2.22002 2.05155 2.01146 2.26209 1.95916 2.06160 1.89331 1.87630 1.91426 2.01087 1.88265 1.88541 1.83949 1.95336 1.90872 1.94535 1.88843 1.92556 2.08721 2.11654 2.07419 2.03543 2.18973 2.05773 1.88483 1.87300 1.90439 1.88978 1.93962 1.96928 2.12089 2.08184 2.07991 2.09627 2.06568 2.12065 2.06404 2.08258 2.13647 2.09584 2.09581 2.09146 2.19937 2.07259 2.01122 2.15601 2.10486 2.02111 2.15025 2.11796 2.01492 2.06399 2.06608 2.15286 2.06748 2.06628 2.14910 2.06554 2.08685 2.13078 2.06842 2.08580 2.12897 2.10922 2.08708 2.08689 -0.99860 1.05659 -3.12817 1.62604 -1.62679 -3.06008 0.10845 0.06171 -3.05294 0.01168 -3.13385 -3.11051 0.02715 -3.11666 0.02855 -0.00412 3.14110 -0.06996 3.08271 3.10212 -0.02840 3.00684 1.01169 -1.12063 -1.17284 3.11520 0.98288 0.93450 -1.06065 3.09021 -1.12178 3.08490 0.95843 3.04862 0.97212 -1.15435 0.94279 -1.13371 3.02300 -0.01828 3.08742 -3.05134 0.05436 0.01741 -3.08709 3.04858 -0.05592 -0.01393 -3.14063 3.10283 -0.02387 3.13739 0.00871 0.02305 -3.10563 -0.03520 3.09134 3.14147 -0.01518 -3.08842 0.04030 0.01671 -3.13775 2.28422 -0.86822 -0.80236 2.32838 0.03532 -3.08162 3.12432 0.00739 -0.07186 3.09751 3.12066 0.00684 -3.12999 0.00776 -0.01308 3.12467 -3.12842 0.01147 -0.01458 3.12531 0.00480 -3.13660 -3.13285 0.00893 0.00843 -3.13336 -3.13141 0.00998 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00000 0.00000 -0.00001 -0.00000 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 0.00005 -0.00001 -0.00004 -0.00003 -0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00003 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 -0.00002 -0.00001 -0.00069 -0.00078 -0.00037 -0.00046 0.00004 -0.00003 -0.00027 -0.00033 0.00032 0.00038 -0.00003 0.00004 -0.00010 -0.00006 0.00026 0.00031 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00008 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00008 -0.00008 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00007 -0.00008 0.00002 0.00000 0.00007 0.00004 -0.00002 -0.00005 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00005 0.00051 0.00047 0.00047 0.00042 0.00001 -0.00002 0.00005 0.00002 0.00000 0.00002 -0.00004 -0.00002 -0.00004 -0.00003 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3.02293 -0.01825 3.08743 -3.05133 0.05436 0.01742 -3.08712 3.04860 -0.05593 -0.01400 -3.14071 3.10285 -0.02386 3.13746 0.00875 0.02303 -3.10568 -0.03522 3.09134 3.14146 -0.01516 -3.08842 0.04032 0.01674 -3.13770 2.28474 -0.86776 -0.80189 2.32880 0.03533 -3.08164 3.12437 0.00741 -0.07186 3.09753 3.12062 0.00682 -3.13003 0.00773 -0.01309 3.12467 -3.12839 0.01150 -0.01458 3.12531 0.00479 -3.13660 -3.13287 0.00893 0.00844 -3.13336 -3.13140 0.00998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.002574 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.513893e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 817 A 784 A 784 1278 817 131 131 3865.2848593174 40 40 40 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 -0.0480509511 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.458850 0.000000 5.446264 4.157052 0.000000 3.101750 4.611971 3.547921 0.000000 4.643181 3.091330 2.711661 2.167592 0.000000 5.527289 6.589823 2.762188 4.186400 4.702528 0.000000 3.668652 6.285298 3.540559 2.751246 4.199553 2.176756 0.000000 4.001786 5.343871 2.740320 3.697170 4.272044 2.166987 2.176494 0.000000 2.915508 5.843041 7.570528 5.119292 6.069921 8.278769 6.515916 6.599359 0.000000 9.607627 9.084478 12.720156 11.211234 11.082856 14.290747 12.970957 12.394071 6.909915 0.000000 8.782546 10.255912 13.072930 10.427262 11.005581 14.107691 12.287881 12.507169 5.945792 4.725565 0.000000 3.007494 3.011292 2.811329 2.263369 2.258043 4.208768 3.380136 2.792057 4.772374 10.194248 10.343474 0.000000 6.945358 5.046366 8.874064 7.556416 6.985320 10.810820 9.695176 9.195048 4.915751 4.411863 6.037727 6.604287 0.000000 6.510123 7.866592 10.682083 8.395615 8.893819 11.762255 10.084127 10.003609 3.597442 3.885753 2.828694 7.911745 4.151559 0.000000 5.065878 5.182947 8.259294 6.367367 6.454139 9.700217 8.273020 7.987030 2.664823 4.855991 5.164818 5.601698 2.303569 2.696920 0.000000 7.340166 6.968266 10.444833 8.604850 8.534737 12.018786 10.605440 10.294767 4.667589 2.855088 3.927069 7.877289 2.268679 2.289521 2.339241 0.000000 4.506616 4.549009 1.381127 2.367220 2.350948 2.352626 2.377838 2.401217 6.842218 12.538084 12.412475 2.387075 8.766123 10.132788 7.868734 10.128432 0.000000 3.587271 3.597332 2.369347 1.362004 1.362993 3.743110 2.949280 3.070718 5.532511 11.146075 10.938223 1.369403 7.340406 8.706498 6.418809 8.659506 1.536563 0.000000 2.741849 2.729021 4.113938 2.815490 2.834887 5.560798 4.454483 4.008335 3.632486 8.845480 9.011604 1.392395 5.298299 6.568223 4.211319 6.488508 3.703211 2.379233 0.000000 4.022029 4.009068 6.866571 5.101130 5.143087 8.335050 6.988484 6.652993 2.359216 6.128559 6.418722 4.209271 2.926776 3.935462 1.396612 3.683959 6.485873 5.053147 2.818227 0.000000 4.243826 5.584315 2.355092 3.030562 3.749410 1.347708 1.343035 1.342561 6.945232 12.987829 12.766127 2.952038 9.545110 10.418765 8.367919 10.692131 1.536907 2.595222 4.262888 7.010603 0.000000 1.736750 4.021092 5.212373 3.150252 3.919443 6.132849 4.611802 4.492663 2.359827 8.375743 8.067364 2.413119 5.315642 5.647155 3.675503 6.012989 4.549483 3.259282 1.399841 2.440689 4.787100 0.000000 4.020369 1.749143 4.675999 3.888905 3.184881 6.594503 5.734545 5.084783 4.096719 8.097362 8.783578 2.428095 4.250513 6.346406 3.728980 5.796560 4.582879 3.276707 1.393691 2.413894 5.373713 2.405034 0.000000 2.699855 4.495457 6.471800 4.327946 4.923553 7.517775 5.959335 5.832650 1.348778 7.075310 6.737784 3.672415 4.299732 4.275244 2.379358 4.692423 5.875951 4.503026 2.401954 1.399642 6.172341 1.385405 2.748219 0.000000 4.531058 2.701976 6.065115 4.906294 4.382574 7.909890 6.874882 6.312595 3.620549 6.749769 7.581754 3.703850 2.905277 5.168872 2.482466 4.422548 5.916981 4.533922 2.428747 1.396236 6.649737 2.796413 1.389923 2.395271 0.000000 6.379553 5.562000 9.078407 7.406854 7.193041 10.756256 9.446753 9.068303 4.011270 3.967481 5.031441 6.575109 1.224271 2.946351 1.359992 1.409835 8.815790 7.357808 5.198274 2.469152 9.445137 4.894626 4.414907 3.679791 3.031732 0.000000 8.823858 9.324090 12.604620 10.491436 10.714716 13.926813 12.337424 12.150414 5.926105 2.363888 2.364066 9.918511 4.668487 2.376141 4.346197 2.424875 12.174548 10.711965 8.535533 5.738585 12.584110 7.801623 8.036418 6.417454 6.704773 3.796684 0.000000 7.391467 7.939524 11.122886 9.021043 9.256058 12.439083 10.867874 10.678495 4.521981 2.865277 2.806436 8.427920 3.578513 1.227910 2.870723 1.373664 10.682484 9.224035 7.045758 4.256819 11.096463 6.316427 6.585565 4.933720 5.280204 2.518716 1.493387 0.000000 9.806264 9.818897 13.313573 11.473628 11.528159 14.758097 13.284011 12.910054 6.963698 1.356666 3.608022 10.691785 5.023672 3.533928 5.148939 3.030129 13.002785 11.565441 9.314652 6.518660 13.429260 8.694894 8.683715 7.332614 7.323506 4.380634 1.397299 2.547147 0.000000 9.402994 10.382160 13.481696 11.095042 11.491938 14.664405 12.948672 12.958063 6.494845 3.610603 1.352634 10.760117 5.815441 2.980533 5.296119 3.585443 12.939700 11.463833 9.391285 6.655309 13.317216 8.542597 9.011212 7.166713 7.720999 4.900827 1.398646 2.512545 2.368518 0.000000 11.111360 11.175067 14.695482 12.819450 12.892310 16.124261 14.624410 14.267857 8.243463 2.352147 4.120279 12.070220 6.319581 4.721597 6.519020 4.370651 14.378891 12.937553 10.692852 7.894672 14.793884 10.049010 10.062672 8.680431 8.698890 5.736920 2.446517 3.826672 1.381974 2.767785 0.000000 10.751529 11.681851 14.850889 12.472990 12.856606 16.037969 14.315117 14.314648 7.844586 4.120579 2.348736 12.132318 6.974775 4.315343 6.637408 4.777420 14.320210 12.843799 10.761050 8.009661 14.691211 9.915517 10.351601 8.538400 9.041744 6.148949 2.445126 3.802064 2.764001 1.381860 2.423712 0.000000 11.532680 12.034354 15.409905 13.270143 13.499571 16.718794 15.096217 14.918120 8.621108 3.616771 3.614972 12.727545 7.181207 5.024014 7.152721 5.083107 14.985864 13.520728 11.345642 8.546472 15.376173 10.592130 10.817800 9.207588 9.467423 6.491076 2.812229 4.304359 2.382992 2.385536 1.393060 1.393755 0.000000 5.165095 5.260656 2.028414 2.557427 2.592135 2.551394 2.666497 3.301272 7.495167 13.283281 12.911529 3.301867 9.403356 10.774404 8.542642 10.770259 1.091588 2.140526 4.502477 7.187183 2.142881 5.285036 5.340456 6.575301 6.633675 9.469231 12.809146 11.324782 13.690822 13.509861 15.059484 14.890326 15.611787 0.000000 5.607445 2.822491 6.670997 5.805930 4.983814 8.727606 7.833566 7.170303 4.500780 6.353258 7.683278 4.566358 2.248302 5.390216 2.754088 4.180297 6.677862 5.339321 3.398509 2.148819 7.513936 3.873318 2.140503 3.378890 1.077169 2.787560 6.572703 5.252428 7.036854 7.675367 8.384550 8.936136 9.240701 7.368656 0.000000 5.017454 6.052656 8.833882 6.690796 7.070528 10.034214 8.456727 8.297109 2.250695 4.775327 4.461503 6.084498 3.160469 1.867302 1.021011 2.422409 8.328616 6.896456 4.723231 2.076499 8.690058 3.905211 4.489261 2.520666 3.367468 2.019062 3.896805 2.415588 4.858943 4.702779 6.188548 6.064286 6.690402 8.992757 3.756071 0.000000 8.270555 7.384863 11.064545 9.368767 9.124876 12.780423 11.444597 11.075436 5.657628 2.467295 4.289304 8.597395 2.386392 3.171788 3.214863 1.013672 10.826368 9.359152 7.222326 4.475146 11.468185 6.871831 6.393676 5.592847 5.004236 2.024227 2.534385 2.055990 2.759290 3.721083 3.995666 4.720572 4.819744 11.456063 4.562598 3.422061 0.000000 11.865971 11.625177 15.255304 13.566816 13.532628 16.759851 15.342542 14.862786 9.045699 2.573179 5.202104 12.685633 6.797166 5.613897 7.210980 5.051409 15.019080 13.600783 11.321531 8.552780 15.443238 10.751841 10.618099 9.406071 9.255825 6.346986 3.413134 4.680719 2.134645 3.849545 1.082116 3.415028 2.170951 15.733704 8.859679 6.964588 4.560162 0.000000 11.263662 12.482689 15.523293 12.978890 13.471512 16.615035 14.816632 14.947466 8.393403 5.202437 2.570014 12.793350 7.855668 5.000538 7.402566 5.669808 14.920564 13.442579 11.438438 8.743122 15.270832 10.531619 11.103678 9.174297 9.825257 7.001034 3.412245 4.646326 3.845815 2.133918 3.414280 1.082140 2.170532 15.444821 9.774070 6.769477 5.660183 4.327637 0.000000 12.587412 13.089556 16.490647 14.343393 14.574695 17.795296 16.163076 15.987691 9.676235 4.492899 4.490187 13.809372 8.201051 6.082682 8.234341 6.143461 16.068312 14.602487 12.427808 9.628242 16.452838 11.669151 11.892654 10.284898 10.538227 7.551626 3.894962 5.386939 3.366305 3.368129 2.145246 2.145758 1.082733 16.691686 10.288698 7.769445 5.824353 2.502477 2.501340 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3886,-2.3519,-.5039;-2.5214,3.0846,-.0277;-6.3183,1.3924,-.0573;-4.1731,-.909,1.5828;-4.2836,1.2508,1.7296;-7.724,-.9142,-.6347;-6.0219,-2.1357,-.0441;-5.8495,-.7438,-1.7084;.486,-1.9186,-.2827;6.3214,1.5858,-1.4721;6.1787,-2.1501,1.4182;-3.722,.3324,-.2553;2.4687,2.517,.4653;4.0244,-1.2754,-.1928;1.8728,.3366,.0213;4.1141,.9726,.2318;-5.9794,.1774,.5053;-4.4879,.2103,.8733;-2.3357,.3638,-.1293;.4799,.4266,-.0256;-6.3841,-.9217,-.4898;-1.6046,-.8249,-.2392;-1.6458,1.5703,-.0264;-.2215,-.7751,-.1772;-.2578,1.6104,.0352;2.7548,1.3464,.2492;6.175,-.2787,-.0264;4.6819,-.2544,-.0108;6.9539,.617,-.7636;6.8782,-1.2691,.667;8.3326,.5487,-.8299;8.2561,-1.3714,.6471;8.9803,-.4551,-.1134;-6.548,.0267,1.4248;.2477,2.558,.1181;2.2912,-.5851,-.1126;4.7305,1.7583,.4058;8.8743,1.2656,-1.4329;8.7409,-2.1525,1.218;10.0603,-.5242,-.1474; 0.3226230 0.0383074 0.0357534 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= 784 RedAO= T EigKep= 1.15D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 7.16D-07 NBFU= 781 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= 756 755 756 756 756 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85714270773 -2806.85714270770 0.000000000035 -2806.85714271 2 2.798532589972e+03 -1.436441115694e+04 4.893763718137e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12558 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 630000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 8.52D-14 1.00D-09 XBig12= 3.60D+02 7.47D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 8.52D-14 1.00D-09 XBig12= 6.54D+01 1.61D+00. 120 vectors produced by pass 2 Test12= 8.52D-14 1.00D-09 XBig12= 6.01D-01 8.35D-02. 120 vectors produced by pass 3 Test12= 8.52D-14 1.00D-09 XBig12= 6.11D-03 4.82D-03. 120 vectors produced by pass 4 Test12= 8.52D-14 1.00D-09 XBig12= 2.50D-05 3.16D-04. 120 vectors produced by pass 5 Test12= 8.52D-14 1.00D-09 XBig12= 5.65D-08 1.76D-05. 86 vectors produced by pass 6 Test12= 8.52D-14 1.00D-09 XBig12= 9.87D-11 6.50D-07. 3 vectors produced by pass 7 Test12= 8.52D-14 1.00D-09 XBig12= 1.51D-13 2.72D-08. 2 vectors produced by pass 8 Test12= 8.52D-14 1.00D-09 XBig12= 2.29D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 811 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 359.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.517 -2.891 383.160 -0.118 -11.491 227.271 466.872 -2.230 437.881 1.322 -18.021 253.135 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT143861.800S Tue Sep 3 10:22:56 2024 -101.58119 -101.57283 -24.73985 -24.73729 -24.73643 -24.72817 -24.72554 -24.72522 -24.71680 -24.71357 -24.71081 -19.21214 -19.14057 -19.12634 -14.38374 -14.37912 -10.45895 -10.43649 -10.34401 -10.32997 -10.31687 -10.29589 -10.29026 -10.28936 -10.28244 -10.27360 -10.26714 -10.26458 -10.22227 -10.20881 -10.20386 -10.19509 -10.19465 -9.49574 -9.48749 -7.26087 -7.25239 -7.25038 -7.24979 -7.24221 -7.24171 -1.34780 -1.31278 -1.26597 -1.26195 -1.25648 -1.25290 -1.25184 -1.25081 -1.24127 -1.13036 -1.10322 -1.08050 -0.98229 -0.95755 -0.93063 -0.90030 -0.89503 -0.85192 -0.84355 -0.80258 -0.78900 -0.77603 -0.76387 -0.74418 -0.71314 -0.69398 -0.67612 -0.65408 -0.65320 -0.64467 -0.63718 -0.63184 -0.62722 -0.62185 -0.60691 -0.60225 -0.59599 -0.58716 -0.57783 -0.56509 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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 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.372159 0.401338 -0.108559 -0.059214 -0.078829 -0.126110 -0.089151 -0.088666 -0.168220 -0.171949 -0.177965 0.092210 -0.448569 -0.398356 -0.338005 -0.230997 -0.195880 -0.390580 -1.663686 -0.207920 0.450580 1.311382 0.289919 -0.457873 0.134163 0.555014 2.232332 -0.265239 -1.243375 -1.008199 0.294668 0.296679 -0.395058 0.311864 0.213152 0.395518 0.399649 0.183989 0.184056 0.193726 -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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C 0.372159 0.401338 -0.108559 -0.059214 -0.078829 -0.126110 -0.089151 -0.088666 -0.168220 -0.171949 -0.177965 0.092210 -0.448569 -0.398356 0.057512 0.168652 0.115984 -0.390580 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Noviflumuron CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 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 817 A 784 A 784 1278 817 131 131 3865.2848593174 40 40 40 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 -0.0480509511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.458850 0.000000 5.446264 4.157052 0.000000 3.101750 4.611971 3.547921 0.000000 4.643181 3.091330 2.711661 2.167592 0.000000 5.527289 6.589823 2.762188 4.186400 4.702528 0.000000 3.668652 6.285298 3.540559 2.751246 4.199553 2.176756 0.000000 4.001786 5.343871 2.740320 3.697170 4.272044 2.166987 2.176494 0.000000 2.915508 5.843041 7.570528 5.119292 6.069921 8.278769 6.515916 6.599359 0.000000 9.607627 9.084478 12.720156 11.211234 11.082856 14.290747 12.970957 12.394071 6.909915 0.000000 8.782546 10.255912 13.072930 10.427262 11.005581 14.107691 12.287881 12.507169 5.945792 4.725565 0.000000 3.007494 3.011292 2.811329 2.263369 2.258043 4.208768 3.380136 2.792057 4.772374 10.194248 10.343474 0.000000 6.945358 5.046366 8.874064 7.556416 6.985320 10.810820 9.695176 9.195048 4.915751 4.411863 6.037727 6.604287 0.000000 6.510123 7.866592 10.682083 8.395615 8.893819 11.762255 10.084127 10.003609 3.597442 3.885753 2.828694 7.911745 4.151559 0.000000 5.065878 5.182947 8.259294 6.367367 6.454139 9.700217 8.273020 7.987030 2.664823 4.855991 5.164818 5.601698 2.303569 2.696920 0.000000 7.340166 6.968266 10.444833 8.604850 8.534737 12.018786 10.605440 10.294767 4.667589 2.855088 3.927069 7.877289 2.268679 2.289521 2.339241 0.000000 4.506616 4.549009 1.381127 2.367220 2.350948 2.352626 2.377838 2.401217 6.842218 12.538084 12.412475 2.387075 8.766123 10.132788 7.868734 10.128432 0.000000 3.587271 3.597332 2.369347 1.362004 1.362993 3.743110 2.949280 3.070718 5.532511 11.146075 10.938223 1.369403 7.340406 8.706498 6.418809 8.659506 1.536563 0.000000 2.741849 2.729021 4.113938 2.815490 2.834887 5.560798 4.454483 4.008335 3.632486 8.845480 9.011604 1.392395 5.298299 6.568223 4.211319 6.488508 3.703211 2.379233 0.000000 4.022029 4.009068 6.866571 5.101130 5.143087 8.335050 6.988484 6.652993 2.359216 6.128559 6.418722 4.209271 2.926776 3.935462 1.396612 3.683959 6.485873 5.053147 2.818227 0.000000 4.243826 5.584315 2.355092 3.030562 3.749410 1.347708 1.343035 1.342561 6.945232 12.987829 12.766127 2.952038 9.545110 10.418765 8.367919 10.692131 1.536907 2.595222 4.262888 7.010603 0.000000 1.736750 4.021092 5.212373 3.150252 3.919443 6.132849 4.611802 4.492663 2.359827 8.375743 8.067364 2.413119 5.315642 5.647155 3.675503 6.012989 4.549483 3.259282 1.399841 2.440689 4.787100 0.000000 4.020369 1.749143 4.675999 3.888905 3.184881 6.594503 5.734545 5.084783 4.096719 8.097362 8.783578 2.428095 4.250513 6.346406 3.728980 5.796560 4.582879 3.276707 1.393691 2.413894 5.373713 2.405034 0.000000 2.699855 4.495457 6.471800 4.327946 4.923553 7.517775 5.959335 5.832650 1.348778 7.075310 6.737784 3.672415 4.299732 4.275244 2.379358 4.692423 5.875951 4.503026 2.401954 1.399642 6.172341 1.385405 2.748219 0.000000 4.531058 2.701976 6.065115 4.906294 4.382574 7.909890 6.874882 6.312595 3.620549 6.749769 7.581754 3.703850 2.905277 5.168872 2.482466 4.422548 5.916981 4.533922 2.428747 1.396236 6.649737 2.796413 1.389923 2.395271 0.000000 6.379553 5.562000 9.078407 7.406854 7.193041 10.756256 9.446753 9.068303 4.011270 3.967481 5.031441 6.575109 1.224271 2.946351 1.359992 1.409835 8.815790 7.357808 5.198274 2.469152 9.445137 4.894626 4.414907 3.679791 3.031732 0.000000 8.823858 9.324090 12.604620 10.491436 10.714716 13.926813 12.337424 12.150414 5.926105 2.363888 2.364066 9.918511 4.668487 2.376141 4.346197 2.424875 12.174548 10.711965 8.535533 5.738585 12.584110 7.801623 8.036418 6.417454 6.704773 3.796684 0.000000 7.391467 7.939524 11.122886 9.021043 9.256058 12.439083 10.867874 10.678495 4.521981 2.865277 2.806436 8.427920 3.578513 1.227910 2.870723 1.373664 10.682484 9.224035 7.045758 4.256819 11.096463 6.316427 6.585565 4.933720 5.280204 2.518716 1.493387 0.000000 9.806264 9.818897 13.313573 11.473628 11.528159 14.758097 13.284011 12.910054 6.963698 1.356666 3.608022 10.691785 5.023672 3.533928 5.148939 3.030129 13.002785 11.565441 9.314652 6.518660 13.429260 8.694894 8.683715 7.332614 7.323506 4.380634 1.397299 2.547147 0.000000 9.402994 10.382160 13.481696 11.095042 11.491938 14.664405 12.948672 12.958063 6.494845 3.610603 1.352634 10.760117 5.815441 2.980533 5.296119 3.585443 12.939700 11.463833 9.391285 6.655309 13.317216 8.542597 9.011212 7.166713 7.720999 4.900827 1.398646 2.512545 2.368518 0.000000 11.111360 11.175067 14.695482 12.819450 12.892310 16.124261 14.624410 14.267857 8.243463 2.352147 4.120279 12.070220 6.319581 4.721597 6.519020 4.370651 14.378891 12.937553 10.692852 7.894672 14.793884 10.049010 10.062672 8.680431 8.698890 5.736920 2.446517 3.826672 1.381974 2.767785 0.000000 10.751529 11.681851 14.850889 12.472990 12.856606 16.037969 14.315117 14.314648 7.844586 4.120579 2.348736 12.132318 6.974775 4.315343 6.637408 4.777420 14.320210 12.843799 10.761050 8.009661 14.691211 9.915517 10.351601 8.538400 9.041744 6.148949 2.445126 3.802064 2.764001 1.381860 2.423712 0.000000 11.532680 12.034354 15.409905 13.270143 13.499571 16.718794 15.096217 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1.021011 2.422409 8.328616 6.896456 4.723231 2.076499 8.690058 3.905211 4.489261 2.520666 3.367468 2.019062 3.896805 2.415588 4.858943 4.702779 6.188548 6.064286 6.690402 8.992757 3.756071 0.000000 8.270555 7.384863 11.064545 9.368767 9.124876 12.780423 11.444597 11.075436 5.657628 2.467295 4.289304 8.597395 2.386392 3.171788 3.214863 1.013672 10.826368 9.359152 7.222326 4.475146 11.468185 6.871831 6.393676 5.592847 5.004236 2.024227 2.534385 2.055990 2.759290 3.721083 3.995666 4.720572 4.819744 11.456063 4.562598 3.422061 0.000000 11.865971 11.625177 15.255304 13.566816 13.532628 16.759851 15.342542 14.862786 9.045699 2.573179 5.202104 12.685633 6.797166 5.613897 7.210980 5.051409 15.019080 13.600783 11.321531 8.552780 15.443238 10.751841 10.618099 9.406071 9.255825 6.346986 3.413134 4.680719 2.134645 3.849545 1.082116 3.415028 2.170951 15.733704 8.859679 6.964588 4.560162 0.000000 11.263662 12.482689 15.523293 12.978890 13.471512 16.615035 14.816632 14.947466 8.393403 5.202437 2.570014 12.793350 7.855668 5.000538 7.402566 5.669808 14.920564 13.442579 11.438438 8.743122 15.270832 10.531619 11.103678 9.174297 9.825257 7.001034 3.412245 4.646326 3.845815 2.133918 3.414280 1.082140 2.170532 15.444821 9.774070 6.769477 5.660183 4.327637 0.000000 12.587412 13.089556 16.490647 14.343393 14.574695 17.795296 16.163076 15.987691 9.676235 4.492899 4.490187 13.809372 8.201051 6.082682 8.234341 6.143461 16.068312 14.602487 12.427808 9.628242 16.452838 11.669151 11.892654 10.284898 10.538227 7.551626 3.894962 5.386939 3.366305 3.368129 2.145246 2.145758 1.082733 16.691686 10.288698 7.769445 5.824353 2.502477 2.501340 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 522.0851287999997 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0.3226230 0.0383074 0.0357534 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= 784 RedAO= T EigKep= 1.15D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 7.16D-07 NBFU= 781 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= 756 755 755 755 756 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85714270751 -2806.85714270797 -0.000000000457 -2806.85714271 2 2.798532590038e+03 -1.436441115733e+04 4.893763718469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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. 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0.24433 0.24689 0.24794 0.25000 0.25416 0.25702 0.25915 0.25970 0.26490 0.26636 0.26883 0.27129 0.27175 0.27420 0.27705 0.28197 0.28606 0.28977 0.29093 0.29524 0.30167 0.30295 0.30351 0.30721 0.31070 0.31493 0.31761 0.32009 0.32118 0.32208 0.32720 0.32967 0.33234 0.33464 0.33767 0.34081 0.34163 0.34369 0.34682 0.34710 0.35191 0.35669 0.35714 0.36037 0.36151 0.36679 0.36983 0.37185 0.37708 0.38029 0.38104 0.38327 0.38698 0.38986 0.39213 0.39323 0.40085 0.40438 0.40998 0.41436 0.41922 0.42227 0.42546 0.43169 0.43402 0.43758 0.43955 0.44546 0.44927 0.45059 0.45737 0.45906 0.46306 0.47336 0.47474 0.47988 0.48531 0.48910 0.49158 0.49545 0.50238 0.50317 0.51103 0.51858 0.51972 0.52309 0.52399 0.52686 0.53771 0.54513 0.55174 0.56009 0.56833 0.57011 0.57343 0.58264 0.58599 0.59106 0.59647 0.59866 0.60710 0.61325 0.61859 0.61964 0.62609 0.62686 0.63115 0.63328 0.64018 0.64715 0.65606 0.66281 0.66550 0.67185 0.67849 0.68446 0.68690 0.69561 0.69832 0.70100 0.70797 0.70953 0.71253 0.71391 0.71751 0.72144 0.73494 0.74211 0.75207 0.75415 0.75709 0.76122 0.77049 0.77866 0.79783 0.80448 0.81557 0.81920 0.83076 0.83423 0.83785 0.84199 0.85263 0.85547 0.85771 0.86376 0.87350 0.87932 0.88777 0.88958 0.89688 0.90666 0.90797 0.91846 0.92206 0.92302 0.92709 0.93592 0.94296 0.95359 0.95578 0.96604 0.96743 0.98316 0.99149 1.00016 1.00477 1.00866 1.01386 1.01801 1.02784 1.03067 1.04086 1.04261 1.05463 1.05741 1.05849 1.06842 1.07770 1.08708 1.09397 1.11135 1.12185 1.13219 1.14126 1.15300 1.16279 1.16662 1.17265 1.17673 1.18446 1.18936 1.18996 1.19889 1.21260 1.21596 1.22978 1.23554 1.24134 1.25381 1.25876 1.26666 1.28119 1.28291 1.28892 1.29184 1.30444 1.31442 1.33152 1.34314 1.35720 1.35995 1.36498 1.37746 1.38598 1.39169 1.39972 1.40624 1.41251 1.42602 1.42810 1.42964 1.43182 1.43397 1.43409 1.44257 1.44651 1.45405 1.45657 1.46593 1.47068 1.47331 1.47829 1.48923 1.49716 1.50263 1.51130 1.51646 1.52386 1.52898 1.53140 1.53574 1.53953 1.54586 1.54845 1.55692 1.56223 1.56518 1.57177 1.57247 1.57663 1.58049 1.59403 1.59960 1.61360 1.62785 1.63248 1.63783 1.64406 1.64539 1.64869 1.65563 1.66661 1.67983 1.69684 1.70858 1.73098 1.73527 1.73642 1.74775 1.75499 1.76618 1.77202 1.77530 1.78415 1.78724 1.79459 1.81328 1.81679 1.83331 1.84238 1.84713 1.85807 1.86516 1.87382 1.88194 1.88971 1.89139 1.89800 1.90215 1.92611 1.93908 1.95012 1.95586 1.96088 1.97054 1.98304 1.99333 1.99556 2.00050 2.01307 2.02075 2.02703 2.03843 2.05278 2.05758 2.07633 2.07917 2.09252 2.10537 2.11705 2.14322 2.14993 2.16027 2.16749 2.17417 2.20357 2.21634 2.23091 2.24001 2.24200 2.26088 2.27549 2.27818 2.28510 2.29117 2.29730 2.30915 2.31932 2.32044 2.32622 2.36567 2.37272 2.40325 2.41265 2.44032 2.44672 2.44827 2.47504 2.48426 2.49849 2.53417 2.56085 2.59016 2.61129 2.62661 2.64801 2.65076 2.68284 2.69317 2.69521 2.70786 2.72287 2.73457 2.73636 2.74969 2.75615 2.75962 2.76483 2.76676 2.77812 2.78359 2.78878 2.81420 2.82789 2.84000 2.85154 2.86118 2.86541 2.87059 2.87842 2.88709 2.90546 2.91814 2.92387 2.93207 2.93712 2.94556 2.95037 2.96128 2.97133 3.00233 3.06007 3.06898 3.07319 3.07560 3.09256 3.10146 3.12785 3.14237 3.15457 3.16249 3.17028 3.17714 3.21069 3.22771 3.25568 3.26860 3.30988 3.31625 3.33452 3.33639 3.34387 3.37375 3.37689 3.39319 3.45365 3.52036 3.52711 3.52819 3.56916 3.57194 3.60940 3.61898 3.64327 3.66027 3.69034 3.70267 3.72711 3.73278 3.73582 3.75136 3.75371 3.75645 3.75760 3.76802 3.77505 3.77589 3.77711 3.78296 3.78413 3.78662 3.79853 3.81486 3.82038 3.84812 3.85333 3.86035 3.87269 3.87719 3.88681 3.89104 3.90389 3.92676 3.95525 3.95845 3.95908 3.96295 3.98266 3.99994 4.00471 4.02672 4.04503 4.05705 4.07196 4.09493 4.09700 4.10421 4.10466 4.11209 4.12202 4.16937 4.18630 4.20974 4.23999 4.28340 4.58648 4.68216 4.73796 4.80792 4.81275 4.83573 4.84330 4.84877 4.86382 4.88541 4.91393 4.92084 4.93512 4.96552 5.05061 5.06807 5.16908 5.17765 5.26612 5.32889 5.38239 5.74670 5.75926 5.83245 6.29479 6.30693 6.31007 6.31967 6.33849 6.34366 6.34730 6.36313 6.36380 6.37304 6.38401 6.40314 6.41166 6.44687 6.44771 6.46175 6.46676 6.47296 6.49503 6.57395 6.62551 6.70694 6.73445 6.74424 6.75042 6.77382 6.79253 9.80619 9.82189 23.43566 23.47347 23.50701 23.57229 23.71901 23.82477 23.82785 23.84471 23.84636 23.90637 23.94754 23.98085 24.00343 24.03115 24.07146 24.10401 24.16921 25.87898 25.88500 26.26161 26.33610 26.63693 26.84101 35.58945 35.65085 49.92468 49.99759 50.02056 66.73626 66.74477 66.76900 66.77857 66.78448 66.78677 66.79466 66.80260 66.82692 215.80489 215.82398 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 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.372159 0.401338 -0.108559 -0.059214 -0.078829 -0.126110 -0.089151 -0.088666 -0.168220 -0.171949 -0.177965 0.092210 -0.448569 -0.398356 -0.338005 -0.230997 -0.195880 -0.390580 -1.663686 -0.207920 0.450580 1.311382 0.289919 -0.457872 0.134163 0.555014 2.232332 -0.265239 -1.243375 -1.008199 0.294668 0.296679 -0.395058 0.311864 0.213152 0.395518 0.399649 0.183989 0.184056 0.193726 -0.00000 9.7156 0.1722 1.5864 9.8457 -107.5376 -216.9500 -198.6528 8.2070 -12.1819 -2.0538 66.8425 -42.5699 -24.2727 8.2070 -12.1819 -2.0538 796.9748 -41.3636 2.8124 -56.4393 -14.9365 89.4290 -57.6618 -9.5978 -5.1130 -7.7383 -19542.2882 -2888.4240 -766.1424 -13.5763 -713.5452 49.6283 -18.0815 -2.9874 -10.1224 -5378.7687 -4888.6296 -611.2163 -130.7361 28.6832 33.0182 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction Noviflumuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.8571427 RMSD=1.011e-10 Dipole=-3.8224802,0.0703029,-0.6233599 Quadrupole=49.6550332,-31.5769784,-18.0780548,-6.4262671,-9.0047811,1.7183386 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.2814162282 -2.3413931692 0.5265773606 0 2.4283959233 3.0884608405 -0.0157521677 0 6.2208594783 1.3867127179 0.032814676 0 4.0688747544 -0.9287236949 -1.5782287869 0 4.1849853463 1.2288182334 -1.7513912111 0 7.6206968429 -0.91638296 0.6377030473 0 5.915069499 -2.1404901568 0.0626686129 0 5.7470602756 -0.727976572 1.7100012679 0 -0.5921544847 -1.9032253319 0.3012128942 0 -6.4177122604 1.6308061296 1.4503122776 0 -6.286123093 -2.1403390686 -1.3943512776 0 3.6218603847 0.3360706141 0.2447671317 0 -2.5633505386 2.5281718208 -0.4998574568 0 -4.1288109355 -1.2517666569 0.2050097719 0 -1.9730942598 0.3517420898 -0.0295585316 0 -4.2127329049 0.9911487091 -0.2468707443 0 5.878466289 0.1658796485 -0.5147673549 0 4.3869272935 0.1982108109 -0.8825884558 0 2.2355687217 0.3695946924 0.1189276328 0 -0.5799213664 0.4386182998 0.0156951705 0 6.2807417478 -0.922113277 0.4934630134 0 1.5013505068 -0.8157026404 0.2436197815 0 1.5488235715 1.5766568683 0.0016428942 0 0.1183390188 -0.7630107379 0.1815799134 0 0.1609298224 1.6196772929 -0.0598932213 0 -2.8524813087 1.3610748343 -0.2693610072 0 -6.2768409115 -0.2515454624 0.0273311143 0 -4.7836812241 -0.2313696078 0.0108478998 0 -7.0530286117 0.6551514826 0.7538826939 0 -6.9829585892 -1.2484340412 -0.6537142446 0 -8.431865779 0.5913284059 0.8216089065 0 -8.3611394587 -1.3468341566 -0.6319743041 0 -9.0826101758 -0.4193362453 0.1175457722 0 6.446299861 0.0024450154 -1.4326005684 0 -0.3421472123 2.567483989 -0.1540650177 0 -2.3938410031 -0.5671384251 0.1156769412 0 -4.8271262696 1.7762810346 -0.4302239659 0 -8.9714446296 1.3169197003 1.4160397684 0 -8.8482420653 -2.1334759272 -1.1931809443 0 -10.1627648254 -0.4851535749 0.1528373257 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2814,-2.3414,.5266;2.4284,3.0885,-.0158;6.2209,1.3867,.0328;4.0689,-.9287,-1.5782;4.185,1.2288,-1.7514;7.6207,-.9164,.6377;5.9151,-2.1405,.0627;5.7471,-.728,1.71;-.5922,-1.9032,.3012;-6.4177,1.6308,1.4503;-6.2861,-2.1403,-1.3944;3.6219,.3361,.2448;-2.5634,2.5282,-.4999;-4.1288,-1.2518,.205;-1.9731,.3517,-.0296;-4.2127,.9911,-.2469;5.8785,.1659,-.5148;4.3869,.1982,-.8826;2.2356,.3696,.1189;-.5799,.4386,.0157;6.2807,-.9221,.4935;1.5014,-.8157,.2436;1.5488,1.5767,.0016;.1183,-.763,.1816;.1609,1.6197,-.0599;-2.8525,1.3611,-.2694;-6.2768,-.2515,.0273;-4.7837,-.2314,.0108;-7.053,.6552,.7539;-6.983,-1.2484,-.6537;-8.4319,.5913,.8216;-8.3611,-1.3468,-.632;-9.0826,-.4193,.1175;6.4463,.0024,-1.4326;-.3421,2.5675,-.1541;-2.3938,-.5671,.1157;-4.8271,1.7763,-.4302;-8.9714,1.3169,1.416;-8.8482,-2.1335,-1.1932;-10.1628,-.4852,.1528; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Noviflumuron CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 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 817 A 784 A 784 1278 817 131 131 3865.2848593174 40 40 40 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 -0.0480509511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.458850 0.000000 5.446264 4.157052 0.000000 3.101750 4.611971 3.547921 0.000000 4.643181 3.091330 2.711661 2.167592 0.000000 5.527289 6.589823 2.762188 4.186400 4.702528 0.000000 3.668652 6.285298 3.540559 2.751246 4.199553 2.176756 0.000000 4.001786 5.343871 2.740320 3.697170 4.272044 2.166987 2.176494 0.000000 2.915508 5.843041 7.570528 5.119292 6.069921 8.278769 6.515916 6.599359 0.000000 9.607627 9.084478 12.720156 11.211234 11.082856 14.290747 12.970957 12.394071 6.909915 0.000000 8.782546 10.255912 13.072930 10.427262 11.005581 14.107691 12.287881 12.507169 5.945792 4.725565 0.000000 3.007494 3.011292 2.811329 2.263369 2.258043 4.208768 3.380136 2.792057 4.772374 10.194248 10.343474 0.000000 6.945358 5.046366 8.874064 7.556416 6.985320 10.810820 9.695176 9.195048 4.915751 4.411863 6.037727 6.604287 0.000000 6.510123 7.866592 10.682083 8.395615 8.893819 11.762255 10.084127 10.003609 3.597442 3.885753 2.828694 7.911745 4.151559 0.000000 5.065878 5.182947 8.259294 6.367367 6.454139 9.700217 8.273020 7.987030 2.664823 4.855991 5.164818 5.601698 2.303569 2.696920 0.000000 7.340166 6.968266 10.444833 8.604850 8.534737 12.018786 10.605440 10.294767 4.667589 2.855088 3.927069 7.877289 2.268679 2.289521 2.339241 0.000000 4.506616 4.549009 1.381127 2.367220 2.350948 2.352626 2.377838 2.401217 6.842218 12.538084 12.412475 2.387075 8.766123 10.132788 7.868734 10.128432 0.000000 3.587271 3.597332 2.369347 1.362004 1.362993 3.743110 2.949280 3.070718 5.532511 11.146075 10.938223 1.369403 7.340406 8.706498 6.418809 8.659506 1.536563 0.000000 2.741849 2.729021 4.113938 2.815490 2.834887 5.560798 4.454483 4.008335 3.632486 8.845480 9.011604 1.392395 5.298299 6.568223 4.211319 6.488508 3.703211 2.379233 0.000000 4.022029 4.009068 6.866571 5.101130 5.143087 8.335050 6.988484 6.652993 2.359216 6.128559 6.418722 4.209271 2.926776 3.935462 1.396612 3.683959 6.485873 5.053147 2.818227 0.000000 4.243826 5.584315 2.355092 3.030562 3.749410 1.347708 1.343035 1.342561 6.945232 12.987829 12.766127 2.952038 9.545110 10.418765 8.367919 10.692131 1.536907 2.595222 4.262888 7.010603 0.000000 1.736750 4.021092 5.212373 3.150252 3.919443 6.132849 4.611802 4.492663 2.359827 8.375743 8.067364 2.413119 5.315642 5.647155 3.675503 6.012989 4.549483 3.259282 1.399841 2.440689 4.787100 0.000000 4.020369 1.749143 4.675999 3.888905 3.184881 6.594503 5.734545 5.084783 4.096719 8.097362 8.783578 2.428095 4.250513 6.346406 3.728980 5.796560 4.582879 3.276707 1.393691 2.413894 5.373713 2.405034 0.000000 2.699855 4.495457 6.471800 4.327946 4.923553 7.517775 5.959335 5.832650 1.348778 7.075310 6.737784 3.672415 4.299732 4.275244 2.379358 4.692423 5.875951 4.503026 2.401954 1.399642 6.172341 1.385405 2.748219 0.000000 4.531058 2.701976 6.065115 4.906294 4.382574 7.909890 6.874882 6.312595 3.620549 6.749769 7.581754 3.703850 2.905277 5.168872 2.482466 4.422548 5.916981 4.533922 2.428747 1.396236 6.649737 2.796413 1.389923 2.395271 0.000000 6.379553 5.562000 9.078407 7.406854 7.193041 10.756256 9.446753 9.068303 4.011270 3.967481 5.031441 6.575109 1.224271 2.946351 1.359992 1.409835 8.815790 7.357808 5.198274 2.469152 9.445137 4.894626 4.414907 3.679791 3.031732 0.000000 8.823858 9.324090 12.604620 10.491436 10.714716 13.926813 12.337424 12.150414 5.926105 2.363888 2.364066 9.918511 4.668487 2.376141 4.346197 2.424875 12.174548 10.711965 8.535533 5.738585 12.584110 7.801623 8.036418 6.417454 6.704773 3.796684 0.000000 7.391467 7.939524 11.122886 9.021043 9.256058 12.439083 10.867874 10.678495 4.521981 2.865277 2.806436 8.427920 3.578513 1.227910 2.870723 1.373664 10.682484 9.224035 7.045758 4.256819 11.096463 6.316427 6.585565 4.933720 5.280204 2.518716 1.493387 0.000000 9.806264 9.818897 13.313573 11.473628 11.528159 14.758097 13.284011 12.910054 6.963698 1.356666 3.608022 10.691785 5.023672 3.533928 5.148939 3.030129 13.002785 11.565441 9.314652 6.518660 13.429260 8.694894 8.683715 7.332614 7.323506 4.380634 1.397299 2.547147 0.000000 9.402994 10.382160 13.481696 11.095042 11.491938 14.664405 12.948672 12.958063 6.494845 3.610603 1.352634 10.760117 5.815441 2.980533 5.296119 3.585443 12.939700 11.463833 9.391285 6.655309 13.317216 8.542597 9.011212 7.166713 7.720999 4.900827 1.398646 2.512545 2.368518 0.000000 11.111360 11.175067 14.695482 12.819450 12.892310 16.124261 14.624410 14.267857 8.243463 2.352147 4.120279 12.070220 6.319581 4.721597 6.519020 4.370651 14.378891 12.937553 10.692852 7.894672 14.793884 10.049010 10.062672 8.680431 8.698890 5.736920 2.446517 3.826672 1.381974 2.767785 0.000000 10.751529 11.681851 14.850889 12.472990 12.856606 16.037969 14.315117 14.314648 7.844586 4.120579 2.348736 12.132318 6.974775 4.315343 6.637408 4.777420 14.320210 12.843799 10.761050 8.009661 14.691211 9.915517 10.351601 8.538400 9.041744 6.148949 2.445126 3.802064 2.764001 1.381860 2.423712 0.000000 11.532680 12.034354 15.409905 13.270143 13.499571 16.718794 15.096217 14.918120 8.621108 3.616771 3.614972 12.727545 7.181207 5.024014 7.152721 5.083107 14.985864 13.520728 11.345642 8.546472 15.376173 10.592130 10.817800 9.207588 9.467423 6.491076 2.812229 4.304359 2.382992 2.385536 1.393060 1.393755 0.000000 5.165095 5.260656 2.028414 2.557427 2.592135 2.551394 2.666497 3.301272 7.495167 13.283281 12.911529 3.301867 9.403356 10.774404 8.542642 10.770259 1.091588 2.140526 4.502477 7.187183 2.142881 5.285036 5.340456 6.575301 6.633675 9.469231 12.809146 11.324782 13.690822 13.509861 15.059484 14.890326 15.611787 0.000000 5.607445 2.822491 6.670997 5.805930 4.983814 8.727606 7.833566 7.170303 4.500780 6.353258 7.683278 4.566358 2.248302 5.390216 2.754088 4.180297 6.677862 5.339321 3.398509 2.148819 7.513936 3.873318 2.140503 3.378890 1.077169 2.787560 6.572703 5.252428 7.036854 7.675367 8.384550 8.936136 9.240701 7.368656 0.000000 5.017454 6.052656 8.833882 6.690796 7.070528 10.034214 8.456727 8.297109 2.250695 4.775327 4.461503 6.084498 3.160469 1.867302 1.021011 2.422409 8.328616 6.896456 4.723231 2.076499 8.690058 3.905211 4.489261 2.520666 3.367468 2.019062 3.896805 2.415588 4.858943 4.702779 6.188548 6.064286 6.690402 8.992757 3.756071 0.000000 8.270555 7.384863 11.064545 9.368767 9.124876 12.780423 11.444597 11.075436 5.657628 2.467295 4.289304 8.597395 2.386392 3.171788 3.214863 1.013672 10.826368 9.359152 7.222326 4.475146 11.468185 6.871831 6.393676 5.592847 5.004236 2.024227 2.534385 2.055990 2.759290 3.721083 3.995666 4.720572 4.819744 11.456063 4.562598 3.422061 0.000000 11.865971 11.625177 15.255304 13.566816 13.532628 16.759851 15.342542 14.862786 9.045699 2.573179 5.202104 12.685633 6.797166 5.613897 7.210980 5.051409 15.019080 13.600783 11.321531 8.552780 15.443238 10.751841 10.618099 9.406071 9.255825 6.346986 3.413134 4.680719 2.134645 3.849545 1.082116 3.415028 2.170951 15.733704 8.859679 6.964588 4.560162 0.000000 11.263662 12.482689 15.523293 12.978890 13.471512 16.615035 14.816632 14.947466 8.393403 5.202437 2.570014 12.793350 7.855668 5.000538 7.402566 5.669808 14.920564 13.442579 11.438438 8.743122 15.270832 10.531619 11.103678 9.174297 9.825257 7.001034 3.412245 4.646326 3.845815 2.133918 3.414280 1.082140 2.170532 15.444821 9.774070 6.769477 5.660183 4.327637 0.000000 12.587412 13.089556 16.490647 14.343393 14.574695 17.795296 16.163076 15.987691 9.676235 4.492899 4.490187 13.809372 8.201051 6.082682 8.234341 6.143461 16.068312 14.602487 12.427808 9.628242 16.452838 11.669151 11.892654 10.284898 10.538227 7.551626 3.894962 5.386939 3.366305 3.368129 2.145246 2.145758 1.082733 16.691686 10.288698 7.769445 5.824353 2.502477 2.501340 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 522.0851287999997 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0.3226230 0.0383074 0.0357534 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= 784 RedAO= T EigKep= 1.15D-06 NBF= 784 NBsUse= 781 1.00D-06 EigRej= 7.16D-07 NBFU= 781 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= 756 755 755 755 756 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85714270752 -2806.85714270781 -0.000000000294 -2806.85714271 2 2.798532590038e+03 -1.436441115733e+04 4.893763718469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414227834 LenY= 1413559528 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 4.3177 287.15 0.3953 0.000 131 132 0.69521 -2806.69846967 2 Singlet-A 4.5733 271.11 0.0263 0.000 128 136 -0.16030 129 132 0.68131 3 Singlet-A 4.6154 268.63 0.0202 0.000 130 132 0.53966 130 133 0.13176 130 134 -0.17370 131 133 0.30972 131 134 0.24167 4 Singlet-A 4.8504 255.62 0.1744 0.000 124 132 -0.19105 127 132 0.32320 128 132 0.55077 131 133 0.13292 5 Singlet-A 4.9740 249.27 0.0871 0.000 127 132 -0.16841 130 132 -0.40039 130 133 0.12655 130 134 -0.17707 131 133 0.46062 131 135 -0.16436 6 Singlet-A 5.0842 243.86 0.0086 0.000 130 132 -0.13928 130 133 0.12167 131 134 0.28396 131 135 0.59953 7 Singlet-A 5.1325 241.57 0.0978 0.000 127 132 0.53930 128 132 -0.36747 130 132 -0.11822 131 134 0.11727 8 Singlet-A 5.2849 234.60 0.1043 0.000 130 133 0.33865 130 135 -0.16653 131 133 -0.32497 131 134 0.37197 131 135 -0.28183 9 Singlet-A 5.4091 229.21 0.0266 0.000 130 134 0.10857 130 135 0.63719 131 134 0.19580 131 135 -0.13280 10 Singlet-A 5.5027 225.32 0.0035 0.000 128 136 0.24438 129 132 0.13504 129 133 0.59157 129 134 -0.19207 129 137 0.14662 PT48668.100S Tue Sep 3 12:08:10 2024 -101.58119 -101.57283 -24.73985 -24.73729 -24.73643 -24.72817 -24.72554 -24.72522 -24.71680 -24.71357 -24.71081 -19.21214 -19.14057 -19.12634 -14.38374 -14.37912 -10.45895 -10.43649 -10.34401 -10.32997 -10.31687 -10.29589 -10.29026 -10.28936 -10.28244 -10.27360 -10.26714 -10.26458 -10.22227 -10.20881 -10.20386 -10.19509 -10.19465 -9.49574 -9.48749 -7.26087 -7.25239 -7.25038 -7.24979 -7.24221 -7.24171 -1.34780 -1.31278 -1.26597 -1.26195 -1.25648 -1.25290 -1.25184 -1.25081 -1.24127 -1.13036 -1.10322 -1.08050 -0.98229 -0.95755 -0.93063 -0.90030 -0.89503 -0.85192 -0.84355 -0.80258 -0.78900 -0.77603 -0.76387 -0.74418 -0.71314 -0.69398 -0.67612 -0.65408 -0.65320 -0.64467 -0.63718 -0.63184 -0.62722 -0.62185 -0.60691 -0.60225 -0.59599 -0.58716 -0.57783 -0.56509 -0.55652 -0.55037 -0.54035 -0.53722 -0.52371 -0.51201 -0.51147 -0.50536 -0.49990 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2.78359 2.78878 2.81420 2.82789 2.84000 2.85154 2.86118 2.86541 2.87059 2.87842 2.88709 2.90546 2.91814 2.92387 2.93207 2.93712 2.94556 2.95037 2.96128 2.97133 3.00233 3.06007 3.06898 3.07319 3.07560 3.09256 3.10146 3.12785 3.14237 3.15457 3.16249 3.17028 3.17714 3.21069 3.22771 3.25568 3.26860 3.30988 3.31625 3.33452 3.33639 3.34387 3.37375 3.37689 3.39319 3.45365 3.52036 3.52711 3.52819 3.56916 3.57194 3.60940 3.61898 3.64327 3.66027 3.69034 3.70267 3.72711 3.73278 3.73582 3.75136 3.75371 3.75645 3.75760 3.76802 3.77505 3.77589 3.77711 3.78296 3.78413 3.78662 3.79853 3.81486 3.82038 3.84812 3.85333 3.86035 3.87269 3.87719 3.88681 3.89104 3.90389 3.92676 3.95525 3.95845 3.95908 3.96295 3.98266 3.99994 4.00471 4.02672 4.04503 4.05705 4.07196 4.09493 4.09700 4.10421 4.10466 4.11209 4.12202 4.16937 4.18630 4.20974 4.23999 4.28340 4.58648 4.68216 4.73796 4.80792 4.81275 4.83573 4.84330 4.84877 4.86382 4.88541 4.91393 4.92084 4.93512 4.96552 5.05061 5.06807 5.16908 5.17765 5.26612 5.32889 5.38239 5.74670 5.75926 5.83245 6.29479 6.30693 6.31007 6.31967 6.33849 6.34366 6.34730 6.36313 6.36380 6.37304 6.38401 6.40314 6.41166 6.44687 6.44771 6.46175 6.46676 6.47296 6.49503 6.57395 6.62551 6.70694 6.73445 6.74424 6.75042 6.77382 6.79253 9.80619 9.82189 23.43566 23.47347 23.50701 23.57229 23.71901 23.82477 23.82785 23.84471 23.84636 23.90637 23.94754 23.98085 24.00343 24.03115 24.07146 24.10401 24.16921 25.87898 25.88500 26.26161 26.33610 26.63693 26.84101 35.58945 35.65085 49.92468 49.99759 50.02056 66.73626 66.74477 66.76900 66.77857 66.78448 66.78677 66.79466 66.80260 66.82692 215.80489 215.82398 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 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H 0.372159 0.401338 -0.108559 -0.059214 -0.078829 -0.126110 -0.089151 -0.088666 -0.168220 -0.171949 -0.177965 0.092210 -0.448569 -0.398356 -0.338005 -0.230997 -0.195880 -0.390580 -1.663686 -0.207920 0.450580 1.311382 0.289919 -0.457872 0.134163 0.555014 2.232332 -0.265239 -1.243375 -1.008199 0.294668 0.296679 -0.395058 0.311864 0.213152 0.395518 0.399649 0.183989 0.184056 0.193726 -0.00000 9.7156 0.1722 1.5864 9.8457 -107.5376 -216.9500 -198.6528 8.2070 -12.1819 -2.0538 66.8425 -42.5699 -24.2727 8.2070 -12.1819 -2.0538 796.9748 -41.3636 2.8124 -56.4393 -14.9365 89.4290 -57.6618 -9.5978 -5.1130 -7.7383 -19542.2882 -2888.4240 -766.1424 -13.5763 -713.5452 49.6283 -18.0815 -2.9874 -10.1224 -5378.7687 -4888.6296 -611.2163 -130.7361 28.6832 33.0182 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum Noviflumuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.8571427 RMSD=1.595e-10 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.2814162282 -2.3413931692 0.5265773606 0 2.4283959233 3.0884608405 -0.0157521677 0 6.2208594783 1.3867127179 0.032814676 0 4.0688747544 -0.9287236949 -1.5782287869 0 4.1849853463 1.2288182334 -1.7513912111 0 7.6206968429 -0.91638296 0.6377030473 0 5.915069499 -2.1404901568 0.0626686129 0 5.7470602756 -0.727976572 1.7100012679 0 -0.5921544847 -1.9032253319 0.3012128942 0 -6.4177122604 1.6308061296 1.4503122776 0 -6.286123093 -2.1403390686 -1.3943512776 0 3.6218603847 0.3360706141 0.2447671317 0 -2.5633505386 2.5281718208 -0.4998574568 0 -4.1288109355 -1.2517666569 0.2050097719 0 -1.9730942598 0.3517420898 -0.0295585316 0 -4.2127329049 0.9911487091 -0.2468707443 0 5.878466289 0.1658796485 -0.5147673549 0 4.3869272935 0.1982108109 -0.8825884558 0 2.2355687217 0.3695946924 0.1189276328 0 -0.5799213664 0.4386182998 0.0156951705 0 6.2807417478 -0.922113277 0.4934630134 0 1.5013505068 -0.8157026404 0.2436197815 0 1.5488235715 1.5766568683 0.0016428942 0 0.1183390188 -0.7630107379 0.1815799134 0 0.1609298224 1.6196772929 -0.0598932213 0 -2.8524813087 1.3610748343 -0.2693610072 0 -6.2768409115 -0.2515454624 0.0273311143 0 -4.7836812241 -0.2313696078 0.0108478998 0 -7.0530286117 0.6551514826 0.7538826939 0 -6.9829585892 -1.2484340412 -0.6537142446 0 -8.431865779 0.5913284059 0.8216089065 0 -8.3611394587 -1.3468341566 -0.6319743041 0 -9.0826101758 -0.4193362453 0.1175457722 0 6.446299861 0.0024450154 -1.4326005684 0 -0.3421472123 2.567483989 -0.1540650177 0 -2.3938410031 -0.5671384251 0.1156769412 0 -4.8271262696 1.7762810346 -0.4302239659 0 -8.9714446296 1.3169197003 1.4160397684 0 -8.8482420653 -2.1334759272 -1.1931809443 0 -10.1627648254 -0.4851535749 0.1528373257 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C17H7Cl2F9N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2814,-2.3414,.5266;2.4284,3.0885,-.0158;6.2209,1.3867,.0328;4.0689,-.9287,-1.5782;4.185,1.2288,-1.7514;7.6207,-.9164,.6377;5.9151,-2.1405,.0627;5.7471,-.728,1.71;-.5922,-1.9032,.3012;-6.4177,1.6308,1.4503;-6.2861,-2.1403,-1.3944;3.6219,.3361,.2448;-2.5634,2.5282,-.4999;-4.1288,-1.2518,.205;-1.9731,.3517,-.0296;-4.2127,.9911,-.2469;5.8785,.1659,-.5148;4.3869,.1982,-.8826;2.2356,.3696,.1189;-.5799,.4386,.0157;6.2807,-.9221,.4935;1.5014,-.8157,.2436;1.5488,1.5767,.0016;.1183,-.763,.1816;.1609,1.6197,-.0599;-2.8525,1.3611,-.2694;-6.2768,-.2515,.0273;-4.7837,-.2314,.0108;-7.053,.6552,.7539;-6.983,-1.2484,-.6537;-8.4319,.5913,.8216;-8.3611,-1.3468,-.632;-9.0826,-.4193,.1175;6.4463,.0024,-1.4326;-.3421,2.5675,-.1541;-2.3938,-.5671,.1157;-4.8271,1.7763,-.4302;-8.9714,1.3169,1.416;-8.8482,-2.1335,-1.1932;-10.1628,-.4852,.1528; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Noviflumuron CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 35 35 19 19 19 19 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 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 1564 A 1366 A 1366 2025 1564 131 131 3865.2848593174 40 40 40 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 -0.0480509511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.458850 0.000000 5.446264 4.157052 0.000000 3.101750 4.611971 3.547921 0.000000 4.643181 3.091330 2.711661 2.167592 0.000000 5.527289 6.589823 2.762188 4.186400 4.702528 0.000000 3.668652 6.285298 3.540559 2.751246 4.199553 2.176756 0.000000 4.001786 5.343871 2.740320 3.697170 4.272044 2.166987 2.176494 0.000000 2.915508 5.843041 7.570528 5.119292 6.069921 8.278769 6.515916 6.599359 0.000000 9.607627 9.084478 12.720156 11.211234 11.082856 14.290747 12.970957 12.394071 6.909915 0.000000 8.782546 10.255912 13.072930 10.427262 11.005581 14.107691 12.287881 12.507169 5.945792 4.725565 0.000000 3.007494 3.011292 2.811329 2.263369 2.258043 4.208768 3.380136 2.792057 4.772374 10.194248 10.343474 0.000000 6.945358 5.046366 8.874064 7.556416 6.985320 10.810820 9.695176 9.195048 4.915751 4.411863 6.037727 6.604287 0.000000 6.510123 7.866592 10.682083 8.395615 8.893819 11.762255 10.084127 10.003609 3.597442 3.885753 2.828694 7.911745 4.151559 0.000000 5.065878 5.182947 8.259294 6.367367 6.454139 9.700217 8.273020 7.987030 2.664823 4.855991 5.164818 5.601698 2.303569 2.696920 0.000000 7.340166 6.968266 10.444833 8.604850 8.534737 12.018786 10.605440 10.294767 4.667589 2.855088 3.927069 7.877289 2.268679 2.289521 2.339241 0.000000 4.506616 4.549009 1.381127 2.367220 2.350948 2.352626 2.377838 2.401217 6.842218 12.538084 12.412475 2.387075 8.766123 10.132788 7.868734 10.128432 0.000000 3.587271 3.597332 2.369347 1.362004 1.362993 3.743110 2.949280 3.070718 5.532511 11.146075 10.938223 1.369403 7.340406 8.706498 6.418809 8.659506 1.536563 0.000000 2.741849 2.729021 4.113938 2.815490 2.834887 5.560798 4.454483 4.008335 3.632486 8.845480 9.011604 1.392395 5.298299 6.568223 4.211319 6.488508 3.703211 2.379233 0.000000 4.022029 4.009068 6.866571 5.101130 5.143087 8.335050 6.988484 6.652993 2.359216 6.128559 6.418722 4.209271 2.926776 3.935462 1.396612 3.683959 6.485873 5.053147 2.818227 0.000000 4.243826 5.584315 2.355092 3.030562 3.749410 1.347708 1.343035 1.342561 6.945232 12.987829 12.766127 2.952038 9.545110 10.418765 8.367919 10.692131 1.536907 2.595222 4.262888 7.010603 0.000000 1.736750 4.021092 5.212373 3.150252 3.919443 6.132849 4.611802 4.492663 2.359827 8.375743 8.067364 2.413119 5.315642 5.647155 3.675503 6.012989 4.549483 3.259282 1.399841 2.440689 4.787100 0.000000 4.020369 1.749143 4.675999 3.888905 3.184881 6.594503 5.734545 5.084783 4.096719 8.097362 8.783578 2.428095 4.250513 6.346406 3.728980 5.796560 4.582879 3.276707 1.393691 2.413894 5.373713 2.405034 0.000000 2.699855 4.495457 6.471800 4.327946 4.923553 7.517775 5.959335 5.832650 1.348778 7.075310 6.737784 3.672415 4.299732 4.275244 2.379358 4.692423 5.875951 4.503026 2.401954 1.399642 6.172341 1.385405 2.748219 0.000000 4.531058 2.701976 6.065115 4.906294 4.382574 7.909890 6.874882 6.312595 3.620549 6.749769 7.581754 3.703850 2.905277 5.168872 2.482466 4.422548 5.916981 4.533922 2.428747 1.396236 6.649737 2.796413 1.389923 2.395271 0.000000 6.379553 5.562000 9.078407 7.406854 7.193041 10.756256 9.446753 9.068303 4.011270 3.967481 5.031441 6.575109 1.224271 2.946351 1.359992 1.409835 8.815790 7.357808 5.198274 2.469152 9.445137 4.894626 4.414907 3.679791 3.031732 0.000000 8.823858 9.324090 12.604620 10.491436 10.714716 13.926813 12.337424 12.150414 5.926105 2.363888 2.364066 9.918511 4.668487 2.376141 4.346197 2.424875 12.174548 10.711965 8.535533 5.738585 12.584110 7.801623 8.036418 6.417454 6.704773 3.796684 0.000000 7.391467 7.939524 11.122886 9.021043 9.256058 12.439083 10.867874 10.678495 4.521981 2.865277 2.806436 8.427920 3.578513 1.227910 2.870723 1.373664 10.682484 9.224035 7.045758 4.256819 11.096463 6.316427 6.585565 4.933720 5.280204 2.518716 1.493387 0.000000 9.806264 9.818897 13.313573 11.473628 11.528159 14.758097 13.284011 12.910054 6.963698 1.356666 3.608022 10.691785 5.023672 3.533928 5.148939 3.030129 13.002785 11.565441 9.314652 6.518660 13.429260 8.694894 8.683715 7.332614 7.323506 4.380634 1.397299 2.547147 0.000000 9.402994 10.382160 13.481696 11.095042 11.491938 14.664405 12.948672 12.958063 6.494845 3.610603 1.352634 10.760117 5.815441 2.980533 5.296119 3.585443 12.939700 11.463833 9.391285 6.655309 13.317216 8.542597 9.011212 7.166713 7.720999 4.900827 1.398646 2.512545 2.368518 0.000000 11.111360 11.175067 14.695482 12.819450 12.892310 16.124261 14.624410 14.267857 8.243463 2.352147 4.120279 12.070220 6.319581 4.721597 6.519020 4.370651 14.378891 12.937553 10.692852 7.894672 14.793884 10.049010 10.062672 8.680431 8.698890 5.736920 2.446517 3.826672 1.381974 2.767785 0.000000 10.751529 11.681851 14.850889 12.472990 12.856606 16.037969 14.315117 14.314648 7.844586 4.120579 2.348736 12.132318 6.974775 4.315343 6.637408 4.777420 14.320210 12.843799 10.761050 8.009661 14.691211 9.915517 10.351601 8.538400 9.041744 6.148949 2.445126 3.802064 2.764001 1.381860 2.423712 0.000000 11.532680 12.034354 15.409905 13.270143 13.499571 16.718794 15.096217 14.918120 8.621108 3.616771 3.614972 12.727545 7.181207 5.024014 7.152721 5.083107 14.985864 13.520728 11.345642 8.546472 15.376173 10.592130 10.817800 9.207588 9.467423 6.491076 2.812229 4.304359 2.382992 2.385536 1.393060 1.393755 0.000000 5.165095 5.260656 2.028414 2.557427 2.592135 2.551394 2.666497 3.301272 7.495167 13.283281 12.911529 3.301867 9.403356 10.774404 8.542642 10.770259 1.091588 2.140526 4.502477 7.187183 2.142881 5.285036 5.340456 6.575301 6.633675 9.469231 12.809146 11.324782 13.690822 13.509861 15.059484 14.890326 15.611787 0.000000 5.607445 2.822491 6.670997 5.805930 4.983814 8.727606 7.833566 7.170303 4.500780 6.353258 7.683278 4.566358 2.248302 5.390216 2.754088 4.180297 6.677862 5.339321 3.398509 2.148819 7.513936 3.873318 2.140503 3.378890 1.077169 2.787560 6.572703 5.252428 7.036854 7.675367 8.384550 8.936136 9.240701 7.368656 0.000000 5.017454 6.052656 8.833882 6.690796 7.070528 10.034214 8.456727 8.297109 2.250695 4.775327 4.461503 6.084498 3.160469 1.867302 1.021011 2.422409 8.328616 6.896456 4.723231 2.076499 8.690058 3.905211 4.489261 2.520666 3.367468 2.019062 3.896805 2.415588 4.858943 4.702779 6.188548 6.064286 6.690402 8.992757 3.756071 0.000000 8.270555 7.384863 11.064545 9.368767 9.124876 12.780423 11.444597 11.075436 5.657628 2.467295 4.289304 8.597395 2.386392 3.171788 3.214863 1.013672 10.826368 9.359152 7.222326 4.475146 11.468185 6.871831 6.393676 5.592847 5.004236 2.024227 2.534385 2.055990 2.759290 3.721083 3.995666 4.720572 4.819744 11.456063 4.562598 3.422061 0.000000 11.865971 11.625177 15.255304 13.566816 13.532628 16.759851 15.342542 14.862786 9.045699 2.573179 5.202104 12.685633 6.797166 5.613897 7.210980 5.051409 15.019080 13.600783 11.321531 8.552780 15.443238 10.751841 10.618099 9.406071 9.255825 6.346986 3.413134 4.680719 2.134645 3.849545 1.082116 3.415028 2.170951 15.733704 8.859679 6.964588 4.560162 0.000000 11.263662 12.482689 15.523293 12.978890 13.471512 16.615035 14.816632 14.947466 8.393403 5.202437 2.570014 12.793350 7.855668 5.000538 7.402566 5.669808 14.920564 13.442579 11.438438 8.743122 15.270832 10.531619 11.103678 9.174297 9.825257 7.001034 3.412245 4.646326 3.845815 2.133918 3.414280 1.082140 2.170532 15.444821 9.774070 6.769477 5.660183 4.327637 0.000000 12.587412 13.089556 16.490647 14.343393 14.574695 17.795296 16.163076 15.987691 9.676235 4.492899 4.490187 13.809372 8.201051 6.082682 8.234341 6.143461 16.068312 14.602487 12.427808 9.628242 16.452838 11.669151 11.892654 10.284898 10.538227 7.551626 3.894962 5.386939 3.366305 3.368129 2.145246 2.145758 1.082733 16.691686 10.288698 7.769445 5.824353 2.502477 2.501340 0.000000 C17H7Cl2F9N2O3 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 0 0 0 0 0 0 0 0 0 522.0851287999997 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;1;2;3;4;5;6;7;8;9;10;11;15;16;12;13;14;34;35;36;37;38;39;40/rA:40nCl0Cl0F0F0F0F0F0F0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3886,-2.3519,-.5039;-2.5214,3.0846,-.0277;-6.3183,1.3924,-.0573;-4.1731,-.909,1.5828;-4.2836,1.2508,1.7296;-7.724,-.9142,-.6347;-6.0219,-2.1357,-.0441;-5.8495,-.7438,-1.7084;.486,-1.9186,-.2827;6.3214,1.5858,-1.4721;6.1787,-2.1501,1.4182;-3.722,.3324,-.2553;2.4687,2.517,.4653;4.0244,-1.2754,-.1928;1.8728,.3366,.0213;4.1141,.9726,.2318;-5.9794,.1774,.5053;-4.4879,.2103,.8733;-2.3357,.3638,-.1293;.4799,.4266,-.0256;-6.3841,-.9217,-.4898;-1.6046,-.8249,-.2392;-1.6458,1.5703,-.0264;-.2215,-.7751,-.1772;-.2578,1.6104,.0352;2.7548,1.3464,.2492;6.175,-.2787,-.0264;4.6819,-.2544,-.0108;6.9539,.617,-.7636;6.8782,-1.2691,.667;8.3326,.5487,-.8299;8.2561,-1.3714,.6471;8.9803,-.4551,-.1134;-6.548,.0267,1.4248;.2477,2.558,.1181;2.2912,-.5851,-.1126;4.7305,1.7583,.4058;8.8743,1.2656,-1.4329;8.7409,-2.1525,1.218;10.0603,-.5242,-.1474; 0.3226230 0.0383074 0.0357534 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= 1366 RedAO= T EigKep= 1.08D-06 NBF= 1366 NBsUse= 1360 1.00D-06 EigRej= 8.46D-07 NBFU= 1360 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= 1399 1398 1398 1398 1399 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -2806.85964234341 -2806.99253838567 -0.132896042261 -2806.99238211066 0.000156275004 -2806.99379686401 -0.001414753344 -2806.99391572548 -0.000118861475 -2806.99392149446 -0.000005768975 -2806.99392325580 -0.000001761344 -2806.99392333389 -0.000000078091 -2806.99392334919 -0.000000015300 -2806.99392335025 -0.000000001061 -2806.99392335047 -0.000000000218 -2806.99392335050 -0.000000000029 -2806.99392335 12 2.797839279879e+03 -1.436488828003e+04 4.894797370681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410659474 LenY= 1408211814 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. 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25.78991 26.08683 26.29957 27.06413 27.37118 28.41933 28.48178 36.11086 36.16722 50.27862 50.42441 50.45886 66.96302 67.00681 67.01454 67.02270 67.02737 67.02747 67.03939 67.04574 67.06778 216.06961 216.23045 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 32 33 34 35 36 37 38 39 40 Cl Cl F F F F F F F F F O O O N N C C C C C C C C C C C C C C C C C H H H H H H H -0.280677 -0.350702 -0.516134 -0.453121 -0.481728 -0.490868 -0.469257 -0.465041 -0.584909 -0.569300 -0.581847 -0.611036 -0.843632 -0.823363 -1.053671 -0.831168 0.340630 1.030978 -0.011969 0.823050 1.451634 1.031190 0.477681 -0.074814 -0.360337 1.484508 1.556536 0.813524 -0.077523 -0.288358 -0.221927 -0.168136 -0.035122 0.218922 0.201723 0.412152 0.288742 0.174678 0.173563 0.165129 -0.00000 9.5393 0.0697 1.4861 9.6547 -108.4577 -215.5216 -197.1664 7.9291 -11.7147 -2.2835 65.2575 -41.8064 -23.4512 7.9291 -11.7147 -2.2835 769.1393 -42.8315 2.6691 -56.4692 -13.3275 85.4396 -58.0188 -9.4802 -4.7585 -8.3183 -19643.8759 -2878.3117 -759.1097 -10.2871 -688.3980 50.5019 -19.6666 -2.0950 -10.5824 -5344.7189 -4859.7650 -606.9886 -134.9767 26.5959 32.9146 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 ALCAMI 2024-09-03T00:00:00.000 0 Single Point Noviflumuron CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2806.9939234 RMSD=2.497e-09 Dipole=-3.7532332,0.030264,-0.5834743 Quadrupole=48.4780288,-31.006309,-17.4717198,-6.2107367,-8.6588227,1.8886416 PG=C01 [X(C17H7Cl2F9N2O3)] 0 2.2814162282 -2.3413931692 0.5265773606 0 2.4283959233 3.0884608405 -0.0157521677 0 6.2208594783 1.3867127179 0.032814676 0 4.0688747544 -0.9287236949 -1.5782287869 0 4.1849853463 1.2288182334 -1.7513912111 0 7.6206968429 -0.91638296 0.6377030473 0 5.915069499 -2.1404901568 0.0626686129 0 5.7470602756 -0.727976572 1.7100012679 0 -0.5921544847 -1.9032253319 0.3012128942 0 -6.4177122604 1.6308061296 1.4503122776 0 -6.286123093 -2.1403390686 -1.3943512776 0 3.6218603847 0.3360706141 0.2447671317 0 -2.5633505386 2.5281718208 -0.4998574568 0 -4.1288109355 -1.2517666569 0.2050097719 0 -1.9730942598 0.3517420898 -0.0295585316 0 -4.2127329049 0.9911487091 -0.2468707443 0 5.878466289 0.1658796485 -0.5147673549 0 4.3869272935 0.1982108109 -0.8825884558 0 2.2355687217 0.3695946924 0.1189276328 0 -0.5799213664 0.4386182998 0.0156951705 0 6.2807417478 -0.922113277 0.4934630134 0 1.5013505068 -0.8157026404 0.2436197815 0 1.5488235715 1.5766568683 0.0016428942 0 0.1183390188 -0.7630107379 0.1815799134 0 0.1609298224 1.6196772929 -0.0598932213 0 -2.8524813087 1.3610748343 -0.2693610072 0 -6.2768409115 -0.2515454624 0.0273311143 0 -4.7836812241 -0.2313696078 0.0108478998 0 -7.0530286117 0.6551514826 0.7538826939 0 -6.9829585892 -1.2484340412 -0.6537142446 0 -8.431865779 0.5913284059 0.8216089065 0 -8.3611394587 -1.3468341566 -0.6319743041 0 -9.0826101758 -0.4193362453 0.1175457722 0 6.446299861 0.0024450154 -1.4326005684 0 -0.3421472123 2.567483989 -0.1540650177 0 -2.3938410031 -0.5671384251 0.1156769412 0 -4.8271262696 1.7762810346 -0.4302239659 0 -8.9714446296 1.3169197003 1.4160397684 0 -8.8482420653 -2.1334759272 -1.1931809443 0 -10.1627648254 -0.4851535749 0.1528373257