Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Chlorfenvinphos CONF561 water EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 92 92 556 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C12H14Cl3O4P)] C1[X(C12H14Cl3O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 345.45876099999987 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1909,-.5418,2.1376;-3.8144,2.8401,1.0879;-1.1526,-3.3153,.5922;2.1224,.0225,-1.481;.8732,-.9519,-1.8028;1.5296,1.3529,-.854;2.7666,-.6947,-.2308;2.9322,.1872,-2.704;-.9443,-.3354,-.3165;-.0144,-1.3608,-.8225;.9825,2.3958,-1.6972;3.6661,-.0225,.6849;-.9449,.0976,1.0072;-1.8425,.2584,-1.2004;.3982,3.4594,-.8069;4.2628,-1.0596,1.5987;-1.8304,1.066,1.4531;-2.7346,1.2295,-.7826;-2.7191,1.6204,.5467;-.0131,-2.647,-.5022;1.7798,2.8007,-2.322;.2159,1.9723,-2.3498;4.4436,.4954,.1201;3.1014,.717,1.2542;-1.8517,-.0538,-2.2365;-.0184,4.2514,-1.4292;-.4058,3.0672,-.1842;1.157,3.9044,-.1625;3.4928,-1.5766,2.1724;4.8472,-1.7963,1.0466;4.9294,-.5645,2.3058;-1.8149,1.3901,2.4846;-3.4288,1.6704,-1.4849;.6879,-3.3541,-.9262; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476233/Gau-1603219.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476233/" 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 Chlorfenvinphos CONF561 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 13 19 20 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1.7253 1.7263 1.7155 1.6166 1.5857 1.5787 1.4761 1.3842 1.4484 1.4489 1.4739 1.3927 1.3931 1.3255 1.5052 1.0909 1.0922 1.5056 1.0917 1.0908 1.386 1.3833 1.0822 1.09 1.0899 1.0904 1.0905 1.0905 1.0906 1.3852 1.0813 1.3858 1.0813 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 4 10 10 13 5 5 9 6 6 6 15 15 21 7 7 7 16 16 23 1 1 9 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 2 2 17 3 3 10 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 10 11 12 13 14 14 9 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 17 17 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 10 34 34 107.1886 101.4883 109.0406 102.7449 116.0444 118.88 122.1813 121.0065 122.8875 122.8801 119.0444 118.0537 116.2434 117.2019 126.3573 108.1232 108.9463 109.4977 111.1129 110.7898 108.3437 108.0604 109.592 108.8464 111.0084 110.8155 108.4883 120.482 117.9549 121.5512 121.5651 119.3382 119.0933 108.9093 111.72 111.5791 107.8015 107.8688 108.817 111.4714 111.7434 108.8489 108.9332 107.8016 107.9002 118.626 120.4733 120.8946 118.7181 120.2701 121.0117 118.9966 119.5304 121.4678 122.1061 115.1911 122.6885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 13 13 14 14 10 10 14 14 10 10 13 13 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 9 9 9 9 25 25 13 13 32 32 14 14 33 33 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 11 11 11 12 12 12 9 20 15 21 22 16 23 24 5 20 5 20 1 17 1 17 18 25 18 25 3 34 3 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 2 18 2 18 2 17 2 17 -57.9356 49.4328 175.6977 -81.1466 172.3715 40.9437 -160.7665 -49.9641 79.7421 71.9125 -112.8651 175.1358 -63.9953 54.3336 -170.3169 -49.2313 69.2685 -116.9565 68.3212 61.3083 -113.414 1.1543 179.8734 -177.1268 1.5924 -179.7621 0.9212 -1.4133 179.2699 -174.4757 4.0809 0.2018 178.7584 -179.9583 -60.9906 61.0768 60.5306 179.4983 -58.4343 -59.964 59.0037 -178.9289 -60.2317 61.9253 -179.0095 179.567 -58.2759 60.7893 58.9425 -178.9005 -59.8353 177.9197 -1.1829 -0.8306 -179.9333 0.4791 -179.4608 179.7974 -0.1424 -179.3243 -0.1562 -0.2256 178.9425 179.4922 0.3285 -0.5685 -179.7322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 897 576 2348.5871585246 34 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= 556 RedAO= T EigKep= 1.11D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.49D-07 NBFU= 555 Berny optimization. local minimum Step number 16 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00348 0.00672 0.00695 0.01084 0.01938 0.02040 0.02230 0.02245 0.02281 0.02287 0.02298 0.02307 0.02379 0.02493 0.03037 0.03181 0.03556 0.03656 0.04497 0.05086 0.05406 0.05595 0.05676 0.05714 0.05764 0.05924 0.06000 0.06036 0.11051 0.11262 0.12909 0.13416 0.13539 0.14081 0.14875 0.15440 0.15866 0.15999 0.16001 0.16004 0.16007 0.16021 0.16024 0.16067 0.16180 0.18229 0.19831 0.22053 0.22156 0.22348 0.22632 0.23008 0.23537 0.24336 0.24748 0.24966 0.25111 0.25557 0.26410 0.29134 0.30646 0.31526 0.31947 0.32893 0.33254 0.34588 0.34632 0.34657 0.34717 0.34740 0.34753 0.34760 0.34775 0.34813 0.34883 0.35104 0.35738 0.35756 0.35836 0.35886 0.36180 0.38403 0.43334 0.44557 0.46876 0.47343 0.47719 0.48044 0.48257 0.51672 0.54411 0.56875 0.67039 0.83488 0.85810 -2.68757019e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.32081 3.32507 3.29134 3.07164 3.00530 2.99186 2.80846 2.66095 2.78429 2.78538 2.79393 2.64555 2.64612 2.51151 2.85078 2.06176 2.06242 2.85019 2.06291 2.06100 2.62917 2.62367 2.04689 2.06606 2.06214 2.06474 2.06457 2.06426 2.06608 2.62515 2.04311 2.62851 2.04430 2.04293 1.88369 1.77398 1.89577 1.79759 2.02079 2.06987 2.13844 2.12544 2.15475 2.15274 2.06966 2.05991 2.01902 2.02295 2.23756 1.87130 1.88156 1.88899 1.95823 1.94912 1.91172 1.86873 1.88753 1.87953 1.95682 1.95463 1.91326 2.10926 2.05047 2.12269 2.12194 2.07403 2.08721 1.90223 1.93502 1.93430 1.89335 1.89325 1.90476 1.93268 1.93633 1.90259 1.90393 1.89361 1.89380 2.06549 2.10508 2.11231 2.06789 2.10633 2.10897 2.07188 2.08309 2.12808 2.14401 2.00198 2.13694 -0.96568 0.91815 3.11391 -1.42251 2.99323 0.70565 -2.79624 -0.84634 1.41141 1.27093 -1.95475 3.07431 -1.09710 0.96926 3.13913 -1.03210 1.03419 -2.03712 1.20076 1.05856 -1.98675 0.02852 3.12721 -3.06740 0.03130 -3.12059 0.02331 -0.02245 3.12145 -3.02854 0.08726 0.01658 3.13239 -3.14045 -1.05760 1.06046 1.08014 -3.12020 -1.00214 -1.07397 1.00887 3.12693 -1.05229 1.06451 -3.13425 -3.11975 -1.00296 1.08147 1.00420 3.12099 -1.07777 3.07963 -0.03610 -0.02045 -3.13618 0.00318 -3.13979 -3.14073 -0.00052 -3.12374 0.00008 -0.00813 3.11569 3.13209 0.00838 -0.00812 -3.13183 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00003 -0.00002 0.00005 0.00010 0.00012 0.00010 -0.00024 -0.00023 -0.00023 -0.00005 -0.00004 -0.00004 -0.00034 -0.00033 0.00045 0.00047 0.00047 0.00036 0.00037 0.00036 0.00029 0.00028 0.00023 0.00022 -0.00014 -0.00014 -0.00008 -0.00008 0.00013 0.00010 0.00007 0.00004 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 0.00002 0.00004 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00004 0.00002 0.00003 0.00006 0.00004 0.00007 -0.00005 -0.00007 -0.00003 -0.00006 -0.00002 -0.00003 0.00001 0.00004 0.00001 0.00003 -0.00000 -0.00003 0.00004 0.00005 0.00002 0.00002 -0.00002 0.00000 -0.00001 -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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 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0.00001 0.00004 -0.00003 -0.00002 0.00004 0.00005 -0.00002 0.00004 0.00001 -0.00002 0.00006 0.00010 0.00003 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00006 -0.00014 -0.00004 0.00002 0.00002 0.00005 0.00001 -0.00005 -0.00001 -0.00000 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00019 0.00021 0.00018 -0.00053 -0.00051 -0.00053 -0.00005 -0.00005 -0.00002 -0.00046 -0.00045 0.00044 0.00045 0.00045 0.00023 0.00023 0.00023 0.00020 0.00018 0.00017 0.00015 -0.00007 -0.00005 -0.00004 -0.00002 0.00005 0.00003 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00006 -0.00007 -0.00005 -0.00006 -0.00008 -0.00006 -0.00011 -0.00012 -0.00010 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00006 -0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 3.32078 3.32505 3.29138 3.07169 3.00528 2.99190 2.80846 2.66093 2.78435 2.78548 2.79396 2.64557 2.64610 2.51151 2.85077 2.06175 2.06243 2.85017 2.06291 2.06100 2.62917 2.62368 2.04689 2.06606 2.06214 2.06475 2.06457 2.06426 2.06609 2.62516 2.04312 2.62851 2.04430 2.04293 1.88369 1.77395 1.89577 1.79762 2.02079 2.06986 2.13846 2.12539 2.15461 2.15270 2.06969 2.05992 2.01907 2.02295 2.23751 1.87130 1.88156 1.88895 1.95824 1.94913 1.91174 1.86872 1.88752 1.87950 1.95683 1.95465 1.91328 2.10927 2.05049 2.12267 2.12193 2.07405 2.08720 1.90221 1.93504 1.93432 1.89334 1.89324 1.90476 1.93270 1.93634 1.90258 1.90394 1.89359 1.89379 2.06552 2.10506 2.11231 2.06790 2.10631 2.10898 2.07189 2.08311 2.12806 2.14400 2.00196 2.13696 -0.96550 0.91836 3.11409 -1.42304 2.99272 0.70512 -2.79628 -0.84639 1.41139 1.27047 -1.95520 3.07475 -1.09666 0.96971 3.13936 -1.03187 1.03441 -2.03692 1.20094 1.05872 -1.98660 0.02845 3.12717 -3.06743 0.03128 -3.12054 0.02334 -0.02243 3.12145 -3.02855 0.08725 0.01659 3.13239 -3.14051 -1.05768 1.06041 1.08008 -3.12028 -1.00220 -1.07408 1.00875 3.12683 -1.05231 1.06452 -3.13426 -3.11976 -1.00293 1.08147 1.00414 3.12097 -1.07781 3.07965 -0.03609 -0.02045 -3.13619 0.00318 -3.13979 -3.14072 -0.00050 -3.12373 0.00009 -0.00810 3.11572 3.13208 0.00837 -0.00814 -3.13185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001297 0.000430 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.343787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 13 19 20 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1.7573 1.7596 1.7417 1.6254 1.5903 1.5832 1.4862 1.4081 1.4734 1.474 1.4785 1.4 1.4003 1.329 1.5086 1.091 1.0914 1.5083 1.0916 1.0906 1.3913 1.3884 1.0832 1.0933 1.0912 1.0926 1.0925 1.0924 1.0933 1.3892 1.0812 1.3909 1.0818 1.0811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 4 4 4 10 10 13 5 5 9 6 6 6 15 15 21 7 7 7 16 16 23 1 1 9 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 2 2 17 3 3 10 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 10 11 12 13 14 14 9 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 17 17 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 10 34 34 107.9276 101.6415 108.6197 102.9943 115.7825 118.5948 122.5233 121.7789 123.4581 123.3427 118.583 118.0241 115.6815 115.9064 128.2029 107.2178 107.8057 108.2312 112.1983 111.6762 109.5336 107.0704 108.1477 107.6892 112.1174 111.9919 109.6217 120.8518 117.4834 121.6213 121.5779 118.8334 119.5885 108.9897 110.8687 110.8275 108.4809 108.475 109.1347 110.7345 110.9433 109.0105 109.0872 108.4957 108.5068 118.3441 120.6122 121.0267 118.4813 120.6836 120.8351 118.71 119.3524 121.9299 122.8427 114.705 122.4374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 13 13 14 14 10 10 14 14 10 10 13 13 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 9 9 9 9 25 25 13 13 32 32 14 14 33 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 10 10 11 11 11 12 12 12 9 20 15 21 22 16 23 24 5 20 5 20 1 17 1 17 18 25 18 25 3 34 3 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 2 18 2 18 2 17 2 -55.3296 52.606 178.4138 -81.5038 171.4995 40.4309 -160.2125 -48.4918 80.868 72.819 -111.9987 176.1452 -62.8594 55.5346 179.8591 -59.135 59.2545 -116.7185 68.7982 60.6508 -113.8325 1.6341 179.1762 -175.749 1.7931 -178.7966 1.3354 -1.2861 178.8459 -173.5227 4.9997 0.9501 179.4725 -179.9343 -60.5961 60.76 61.8874 -178.7745 -57.4183 -61.5342 57.804 179.1601 -60.2916 60.9919 -179.5794 -178.7488 -57.4653 61.9634 57.5362 178.8197 -61.7516 176.4497 -2.0682 -1.1718 -179.6898 0.1825 -179.8966 -179.9505 -0.0296 -178.9773 0.0046 -0.4658 178.5161 179.4555 0.4799 -0.4653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0471417922 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1909,-.5418,2.1376;-3.8144,2.8401,1.0879;-1.1526,-3.3153,.5922;2.1224,.0225,-1.481;.8732,-.9519,-1.8028;1.5296,1.3529,-.854;2.7667,-.6947,-.2308;2.9322,.1872,-2.704;-.9443,-.3354,-.3165;-.0144,-1.3608,-.8225;.9825,2.3958,-1.6972;3.6661,-.0225,.6849;-.9449,.0976,1.0072;-1.8425,.2584,-1.2004;.3982,3.4594,-.8069;4.2628,-1.0596,1.5987;-1.8304,1.066,1.4531;-2.7347,1.2295,-.7827;-2.7191,1.6204,.5468;-.0131,-2.647,-.5022;1.7798,2.8008,-2.322;.2159,1.9723,-2.3498;4.4436,.4954,.1201;3.1014,.717,1.2542;-1.8517,-.0538,-2.2365;-.0184,4.2514,-1.4292;-.4058,3.0672,-.1842;1.157,3.9044,-.1625;3.4928,-1.5766,2.1724;4.8472,-1.7963,1.0466;4.9294,-.5645,2.3058;-1.8149,1.3901,2.4846;-3.4288,1.6704,-1.4849;.6879,-3.3541,-.9262; 0.000000 5.346214 0.000000 3.447549 6.724534 0.000000 4.140426 7.055738 5.115102 0.000000 4.019997 6.686435 3.927535 1.616597 0.000000 3.785750 5.877203 5.574724 1.585670 2.577361 0.000000 3.502421 7.585778 4.785933 1.578747 2.474361 2.472110 0.000000 5.611360 8.181239 6.310136 1.476057 2.519734 2.597768 2.631001 0.000000 2.711796 4.504779 3.122337 3.299810 2.427463 3.042922 3.729292 4.582642 0.000000 3.078196 5.978018 2.667737 2.629272 1.384218 3.122354 2.920317 3.823467 1.473863 0.000000 4.895129 5.564610 6.512798 2.641708 3.351090 1.448445 3.858093 3.113289 3.616398 3.983838 0.000000 3.802198 8.019616 5.837015 2.660040 3.853861 2.970558 1.448884 3.473786 4.728213 4.196356 4.327111 0.000000 1.725305 3.970164 3.444264 3.950277 3.507518 3.341116 3.991943 5.367742 1.392655 2.518012 4.038646 4.623737 0.000000 3.989694 3.973555 4.057190 3.981856 3.033652 3.562199 4.805554 5.006398 1.393113 2.471173 3.577169 5.829057 2.388542 0.000000 4.972179 4.660408 7.089322 3.903811 4.547166 2.391624 4.816459 4.552768 4.054977 4.837844 1.505173 5.002785 4.049250 3.927058 0.000000 4.139851 8.983829 5.952120 3.903397 4.803224 4.393853 2.391343 4.673166 5.595173 4.924189 5.793345 1.505561 5.367338 6.844488 6.414277 0.000000 2.671996 2.686430 4.516253 5.032149 4.688530 4.085959 5.202761 6.382508 2.424964 3.790218 4.427826 5.655646 1.385988 2.773691 3.975204 6.454945 0.000000 4.497198 2.694161 5.004849 5.053279 4.337730 4.266665 5.854212 6.073813 2.423148 3.756470 4.001758 6.685095 2.772785 1.383258 3.845446 7.737897 2.417239 0.000000 3.959117 1.726265 5.178541 5.486843 5.004186 4.481708 6.004852 6.675251 2.778531 4.251818 4.397611 6.594615 2.383096 2.382409 3.864147 7.552217 1.385156 1.385767 0.000000 3.382639 6.861961 1.715493 3.555872 2.313083 4.301459 3.407626 4.642734 2.499071 1.325470 5.277196 4.672620 3.267913 3.503696 6.127794 5.021639 4.573037 4.744804 5.160811 0.000000 5.795330 6.551646 7.382254 2.922951 3.895349 2.077024 4.191154 2.881780 4.612836 4.773512 1.090872 4.535452 5.080830 4.565395 2.153702 6.036534 5.504056 5.021820 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4.303114 0.000000 4.258453 7.992957 2.403362 3.688621 2.550563 4.755970 3.404285 4.560519 3.503307 2.115741 5.827990 4.716192 4.319179 4.434895 6.821831 4.839230 5.663920 5.752266 6.244528 1.081071 6.406621 5.556855 5.413033 5.201271 4.359535 7.679199 6.533567 7.276822 4.438818 4.686925 5.921106 6.412167 6.551448 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.009,1.305,1.9064;4.892,-.6003,.6142;-.3111,3.7248,-.7147;-2.0395,-1.1508,-.8041;-1.3819,.0309,-1.7059;-.8736,-1.831,.0369;-2.8273,-.3183,.2881;-2.8065,-2.058,-1.6969;.7327,.6976,-.6779;-.6179,1.0735,-1.1473;.0094,-2.8551,-.5481;-3.2538,-.8765,1.5839;1.1318,.7779,.6616;1.6462,.1846,-1.6069;1.0442,-3.2005,.4937;-3.9631,.2264,2.3292;2.4076,.3985,1.0666;2.9223,-.2111,-1.2294;3.2852,-.0921,.108;-1.1622,2.2849,-1.2001;-.6078,-3.7138,-.8166;.4662,-2.4387,-1.4476;-3.9087,-1.7277,1.3884;-2.3599,-1.2151,2.1092;1.3444,.0991,-2.6437;1.7179,-3.9601,.088;1.6342,-2.3224,.7616;.5712,-3.602,1.3931;-3.2943,1.0746,2.4932;-4.843,.5665,1.7785;-4.2876,-.1527,3.302;2.697,.4625,2.1064;3.6171,-.604,-1.9597;-2.1633,2.4551,-1.571; 0.3082437 0.1937057 0.1584217 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= 570 568 569 570 570 MxSgAt= 34 MxSgA2= 34. 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= 556 RedAO= T EigKep= 1.22D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 6.19D-07 NBFU= 555 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= 570 568 569 570 570 MxSgAt= 34 MxSgA2= 34. 1 1.17514143e+00 -5.24580869e-01 1.05942215e+00 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 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010171559 -0.003025436 0.011381099 -0.009567141 0.010664868 0.004812659 -0.008571853 -0.008159147 0.007182833 -0.002472507 -0.001516096 0.004484083 0.006438183 0.000078547 -0.011474716 0.002609958 -0.002106207 0.005289619 -0.002638105 -0.004517114 -0.003056519 0.005813945 0.001593903 -0.008109477 0.000574414 -0.000227147 -0.002335863 -0.009011434 -0.002143947 0.006569894 -0.004649476 0.009069075 -0.007128845 0.007817565 0.005363939 0.007990018 -0.004835988 0.002575276 -0.002848894 -0.001133258 -0.000538240 -0.005033631 -0.001868003 0.002143105 0.002345113 0.001480359 -0.001944339 0.002028225 -0.000503823 0.001785550 0.004374868 -0.002367906 0.000926118 -0.004567103 0.005498713 -0.005565466 -0.001947070 0.007496134 -0.001628669 -0.006535476 0.001808453 -0.000819629 0.000209303 -0.000144630 -0.001967269 0.000740658 -0.000088859 -0.000278183 -0.001906832 -0.002400898 0.000113366 -0.001115355 0.000834681 -0.000702114 -0.000636737 -0.000731877 0.001565592 -0.001736595 -0.000477968 -0.001871742 0.000515791 0.001921509 -0.000355924 0.000834616 -0.001955659 -0.000554660 -0.000132574 0.000010811 -0.000778344 -0.001772954 0.001181739 0.001266569 0.001156474 0.000037350 0.000134317 0.000127273 -0.000488588 0.000686337 0.000120102 0.000212600 0.000733112 0.000176014 0.011474716 0.004246318 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2488.98744282347 -2488.98744563828 -0.000002814810 -2488.98744562531 0.000000012968 -2488.98744567127 -0.000000045963 -2488.98744567198 -0.000000000706 -2488.98744567226 -0.000000000277 -2488.98744567212 0.000000000139 -2488.98744567226 -0.000000000138 -2488.98744567233 -0.000000000072 -2488.98744567 9 2.482095272209e+03 -1.054050763979e+04 3.241185241453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903222 LenY= 1414570870 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) PT87816.500S Wed Sep 4 20:49:03 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.307625 0.412389 0.181226 0.609078 -0.095252 -0.125451 -0.218606 -0.285369 0.126603 -0.485090 -0.085312 -0.180738 -1.077762 -0.120058 -0.625495 -0.529462 -0.091695 -0.546340 0.889299 -0.750611 0.207003 0.199636 0.210063 0.199039 0.185810 0.176420 0.197719 0.166876 0.161324 0.166098 0.171986 0.201978 0.190998 0.256070 -0.00000 -101.56879 -101.56619 -101.56530 -77.21563 -19.18455 -19.16662 -19.16589 -19.10924 -10.26759 -10.25989 -10.25590 -10.23988 -10.23442 -10.23286 -10.21686 -10.20388 -10.20153 -10.19747 -10.16128 -10.15976 -9.48314 -9.48081 -9.48027 -7.24775 -7.24534 -7.24489 -7.23809 -7.23753 -7.23574 -7.23527 -7.23511 -7.23460 -6.69534 -4.85814 -4.85744 -4.85576 -1.12369 -1.06678 -1.04870 -0.99383 -0.92312 -0.89229 -0.88213 -0.84337 -0.79504 -0.77815 -0.76575 -0.76299 -0.73853 -0.66097 -0.64109 -0.63627 -0.63190 -0.60969 -0.57543 -0.55707 -0.53938 -0.51825 -0.50953 -0.50128 -0.48885 -0.48534 -0.46793 -0.46576 -0.45530 -0.44956 -0.43990 -0.43285 -0.42302 -0.42241 -0.40546 -0.39594 -0.39105 -0.38908 -0.38763 -0.38180 -0.37626 -0.37326 -0.36913 -0.36126 -0.35414 -0.34075 -0.33653 -0.33486 -0.33206 -0.32772 -0.32482 -0.32008 -0.31122 -0.27918 -0.26873 -0.25481 -0.05423 -0.03991 -0.01447 -0.01063 -0.00109 0.00222 0.01075 0.01686 0.01951 0.02421 0.03240 0.03516 0.03990 0.04345 0.04525 0.05154 0.05642 0.06174 0.06330 0.06655 0.07033 0.07093 0.07817 0.08111 0.08183 0.08753 0.08981 0.09149 0.09340 0.10238 0.10636 0.10678 0.10938 0.11120 0.11222 0.11617 0.11799 0.11929 0.12391 0.12558 0.13244 0.13539 0.13848 0.14264 0.14444 0.14828 0.14972 0.15126 0.15444 0.16096 0.16365 0.16649 0.17354 0.17777 0.17966 0.18406 0.18710 0.19118 0.19307 0.19552 0.19867 0.20133 0.20503 0.20852 0.21268 0.21497 0.21612 0.21968 0.22142 0.22662 0.23227 0.23788 0.23959 0.24121 0.24552 0.24960 0.25120 0.25234 0.25454 0.25650 0.26013 0.26444 0.27063 0.27355 0.27572 0.28107 0.28322 0.28818 0.29271 0.29366 0.30307 0.30384 0.30944 0.31280 0.31475 0.31602 0.32517 0.32738 0.33285 0.33794 0.34270 0.35069 0.35293 0.35551 0.36010 0.37090 0.37280 0.38223 0.38483 0.39154 0.40420 0.41334 0.41696 0.42548 0.43289 0.44039 0.44662 0.45425 0.46210 0.46513 0.47025 0.47945 0.48081 0.48608 0.49475 0.49965 0.50310 0.50853 0.51437 0.52022 0.52236 0.53851 0.54627 0.55064 0.55609 0.56274 0.57014 0.57629 0.57983 0.59107 0.59440 0.60088 0.60925 0.61581 0.61891 0.62214 0.63272 0.63701 0.64547 0.64804 0.65308 0.66026 0.67129 0.67450 0.67765 0.68496 0.69204 0.69275 0.70436 0.70636 0.71596 0.71851 0.72289 0.72798 0.72874 0.73634 0.75062 0.75629 0.75953 0.77498 0.78716 0.79081 0.79952 0.80486 0.81593 0.82862 0.84093 0.84611 0.85119 0.85981 0.86325 0.87648 0.88088 0.88908 0.89440 0.89733 0.90352 0.91371 0.91540 0.92463 0.93374 0.93848 0.94588 0.94694 0.96394 0.96507 0.97172 0.97535 0.98299 0.99276 1.00503 1.00824 1.02053 1.02612 1.03115 1.03569 1.04990 1.05951 1.06093 1.08394 1.08616 1.09896 1.11910 1.13366 1.14518 1.15580 1.16935 1.18396 1.18690 1.18924 1.19923 1.21471 1.22758 1.23300 1.23675 1.24932 1.26079 1.26471 1.27364 1.28661 1.29786 1.31711 1.31980 1.32403 1.34210 1.34282 1.36710 1.38076 1.39433 1.41239 1.44709 1.46887 1.48856 1.49273 1.50472 1.52187 1.52694 1.54224 1.55147 1.55540 1.55878 1.56426 1.57369 1.57472 1.58703 1.59431 1.59614 1.60796 1.61478 1.62430 1.62490 1.63741 1.64683 1.65768 1.66803 1.68489 1.68834 1.69460 1.70574 1.70925 1.71871 1.74223 1.74971 1.75847 1.77558 1.78014 1.79470 1.81254 1.81960 1.83365 1.83800 1.84991 1.86523 1.87612 1.88505 1.88992 1.90246 1.91133 1.93243 1.95031 1.95598 1.95995 1.98004 1.99574 2.00899 2.02258 2.03773 2.04720 2.06232 2.06398 2.07371 2.08526 2.10084 2.11568 2.13224 2.15926 2.17638 2.18041 2.20388 2.24268 2.27118 2.28412 2.28666 2.29931 2.30278 2.32832 2.33586 2.34705 2.35658 2.36207 2.37088 2.39912 2.42470 2.45057 2.46834 2.47712 2.47916 2.49043 2.50148 2.51266 2.53051 2.53838 2.56093 2.56613 2.58102 2.58989 2.59521 2.60940 2.63624 2.63969 2.64292 2.65158 2.65888 2.67815 2.68292 2.70072 2.71857 2.72400 2.73529 2.74870 2.76737 2.77762 2.79240 2.79948 2.80458 2.80923 2.81568 2.82233 2.83674 2.84411 2.84913 2.85575 2.86716 2.87349 2.87847 2.89103 2.90454 2.91706 2.93025 2.94276 2.95566 2.98494 3.00462 3.02291 3.04178 3.07158 3.07484 3.08624 3.11301 3.12390 3.13832 3.15853 3.16629 3.18364 3.20259 3.24415 3.27625 3.29565 3.30936 3.35354 3.40173 3.46429 3.48485 3.51505 3.56739 3.58714 3.59785 3.69584 3.79882 3.81341 3.82332 3.82893 3.82973 3.83114 3.84480 3.86043 3.96966 4.00683 4.07261 4.11346 4.14435 4.22963 4.24470 4.27888 4.82005 5.04326 5.05460 5.08217 5.09480 5.11986 5.16088 5.17421 5.21371 5.27076 5.46643 5.50439 5.58149 7.35558 9.77873 9.80278 9.87041 13.97949 14.03224 14.14207 23.52062 23.66982 23.85462 23.87644 23.89869 23.94808 23.97701 23.99871 24.01568 24.06510 24.14539 24.21740 25.88774 25.91359 26.03868 26.05961 26.12534 26.34830 26.54870 26.68172 26.84274 49.90343 49.90810 49.93720 49.95844 163.46164 215.77208 215.79891 215.88083 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.369470 0.414325 0.202741 0.592606 -0.088559 -0.146433 -0.233171 -0.318966 -0.052631 -0.476574 -0.078303 -0.161447 -1.000864 -0.079488 -0.625955 -0.515949 -0.133445 -0.588613 0.883867 -0.683936 0.209842 0.201599 0.209189 0.203374 0.189292 0.178738 0.196569 0.168722 0.161921 0.167937 0.174440 0.204902 0.194321 0.260480 -0.00000 1.18190158e+00 -5.07305555e-01 1.16634701e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0041 -1.2894 2.9646 4.4131 -151.9251 -148.6567 -142.9801 -12.0084 -21.7002 -7.8103 -4.0711 -0.8027 4.8739 -12.0084 -21.7002 -7.8103 -47.1111 -40.0042 22.9541 13.4039 27.5097 50.6494 14.4215 8.2259 15.7403 43.2066 -5352.3330 -2836.0651 -1472.0661 -90.5850 -223.0521 -59.2792 -5.4361 -98.1486 -27.1585 -1405.4226 -1077.2701 -761.6099 -97.5578 -49.4964 -52.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2488.9874457 5.292E-9 9.535E-6 1.4475128,4.7385378,-6.1860506,-0.0219087,18.6549756,-2.3720682 C01 [X(C12H14Cl3O4P1)] -0.5552164 1.2745191 1.0401689 0.000000031 -0.000004046 -0.000007846 0.000006044 -0.000008876 0.000003816 -0.000001806 -0.000004084 -0.000005832 0.000018170 0.000026613 -0.000028921 -0.000017872 -0.000022346 0.000013741 -0.000015110 -0.000002934 0.000028340 -0.000005623 -0.000024422 0.000005472 -0.000001858 0.000002927 -0.000002531 -0.000014994 0.000010652 -0.000005619 0.000011448 0.000001521 -0.000023937 0.000004836 0.000020472 -0.000010726 0.000016906 0.000010290 0.000009007 0.000006434 -0.000003929 0.000019169 0.000007446 -0.000004228 0.000002970 -0.000001448 -0.000003238 0.000008728 -0.000001592 -0.000007307 -0.000005270 0.000003030 -0.000012089 -0.000015319 0.000003035 -0.000001306 0.000001281 -0.000013761 0.000013719 0.000008295 -0.000008737 0.000010811 -0.000004133 0.000000665 0.000004464 0.000005688 0.000000084 0.000000900 0.000002437 -0.000000895 -0.000001493 -0.000001020 -0.000002948 -0.000003786 0.000000505 0.000000676 0.000006622 -0.000001132 0.000002354 0.000002926 0.000005317 0.000002417 0.000001157 0.000005265 0.000001899 -0.000001218 0.000007723 -0.000001816 -0.000004751 -0.000004395 -0.000000841 -0.000003664 -0.000005351 0.000000399 -0.000004817 -0.000002294 0.000000928 -0.000002564 0.000005272 0.000000621 0.000005280 0.000001319 0.000001877 0.000002745 -0.000010019 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1887,-.4288,2.1801;-3.8816,2.9001,.9573;-1.0989,-3.4014,.6522;2.1164,.0239,-1.5149;.8651,-.9731,-1.8015;1.5446,1.3456,-.8401;2.8381,-.7073,-.3102;2.8682,.2183,-2.782;-.9714,-.3509,-.3138;-.0244,-1.382,-.7894;.9463,2.4287,-1.6398;3.7763,-.033,.605;-.9816,.138,.998;-1.8708,.2068,-1.2308;.4316,3.4659,-.6728;4.2366,-1.0636,1.6054;-1.8783,1.1216,1.4029;-2.7699,1.1965,-.8572;-2.7617,1.6364,.4623;.0272,-2.6673,-.4554;1.7218,2.8262,-2.2963;.141,2.004,-2.2417;4.6034,.3632,.0129;3.2409,.7887,1.0822;-1.8611,-.1485,-2.254;-.021,4.2853,-1.2376;-.3265,3.0402,-.0133;1.2461,3.871,-.0676;3.3894,-1.4605,2.1696;4.752,-1.8881,1.1075;4.931,-.5936,2.3071;-1.8686,1.491,2.419;-3.4596,1.6161,-1.5773;.7602,-3.3452,-.8699; Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Chlorfenvinphos CONF561 water EM64L-G16RevC.01 96 C1[X(C12H14Cl3O4P)] 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1887,-.4288,2.1801;-3.8816,2.9001,.9573;-1.0989,-3.4014,.6522;2.1164,.0239,-1.5149;.8651,-.9731,-1.8015;1.5446,1.3456,-.8401;2.8381,-.7073,-.3102;2.8682,.2183,-2.782;-.9714,-.3509,-.3138;-.0244,-1.382,-.7894;.9463,2.4287,-1.6398;3.7763,-.033,.605;-.9816,.138,.998;-1.8708,.2067,-1.2308;.4316,3.4659,-.6728;4.2366,-1.0636,1.6054;-1.8783,1.1216,1.4029;-2.7699,1.1965,-.8572;-2.7617,1.6364,.4623;.0272,-2.6673,-.4554;1.7218,2.8262,-2.2963;.141,2.004,-2.2417;4.6034,.3632,.0129;3.2409,.7887,1.0822;-1.8611,-.1485,-2.254;-.021,4.2853,-1.2376;-.3265,3.0402,-.0133;1.2461,3.871,-.0676;3.3894,-1.4605,2.1696;4.752,-1.8881,1.1075;4.931,-.5936,2.3071;-1.8686,1.491,2.419;-3.4596,1.6161,-1.5773;.7602,-3.3452,-.8699; Optimization Chlorfenvinphos CONF561 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 2 3 4 4 4 4 5 6 7 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 20 13 19 20 5 6 7 8 10 11 12 10 13 14 20 15 21 22 16 23 24 17 18 25 26 27 28 29 30 31 19 32 19 33 34 1.7573 1.7596 1.7417 1.6254 1.5903 1.5832 1.4862 1.4081 1.4734 1.474 1.4785 1.4 1.4003 1.329 1.5086 1.091 1.0914 1.5083 1.0916 1.0906 1.3913 1.3884 1.0832 1.0933 1.0912 1.0926 1.0925 1.0924 1.0933 1.3892 1.0812 1.3909 1.0818 1.0811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 7 4 4 4 10 10 13 5 5 9 6 6 6 15 15 21 7 7 7 16 16 23 1 1 9 9 9 18 11 11 11 26 26 27 12 12 12 29 29 30 13 13 19 14 14 19 2 2 17 3 3 10 4 4 4 4 4 4 5 6 7 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 8 7 8 8 10 11 12 13 14 14 9 20 20 15 21 22 21 22 22 16 23 24 23 24 24 9 17 17 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 19 33 33 17 18 18 10 34 34 107.9276 101.6415 108.6197 102.9943 115.7825 118.5948 122.5233 121.7789 123.4581 123.3427 118.583 118.0241 115.6815 115.9064 128.2029 107.2178 107.8057 108.2312 112.1983 111.6762 109.5336 107.0704 108.1477 107.6892 112.1174 111.9919 109.6217 120.8518 117.4834 121.6213 121.5779 118.8334 119.5885 108.9897 110.8687 110.8275 108.4809 108.475 109.1347 110.7345 110.9433 109.0105 109.0872 108.4957 108.5068 118.3441 120.6122 121.0267 118.4813 120.6836 120.8351 118.71 119.3524 121.9299 122.8427 114.705 122.4374 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 7 8 5 7 8 5 6 8 4 4 4 4 4 4 4 4 13 13 14 14 10 10 14 14 10 10 13 13 5 5 9 9 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 9 9 9 9 25 25 13 13 32 32 14 14 33 33 4 4 4 4 4 4 4 4 4 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 5 5 5 6 6 6 7 7 7 10 10 11 11 11 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 11 11 11 12 12 12 9 20 15 21 22 16 23 24 5 20 5 20 1 17 1 17 18 25 18 25 3 34 3 34 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 19 32 19 32 19 33 19 33 2 18 2 18 2 17 2 17 -55.3296 52.606 178.4138 -81.5038 171.4995 40.4309 -160.2125 -48.4918 80.868 72.819 -111.9987 176.1452 -62.8594 55.5346 179.8591 -59.135 59.2545 -116.7185 68.7982 60.6508 -113.8325 1.6341 179.1762 -175.749 1.7931 -178.7966 1.3354 -1.2861 178.8459 -173.5227 4.9997 0.9501 179.4725 -179.9343 -60.5961 60.76 61.8874 -178.7745 -57.4183 -61.5342 57.804 179.1601 -60.2916 60.9919 -179.5794 -178.7488 -57.4653 61.9634 57.5362 178.8197 -61.7516 176.4497 -2.0682 -1.1718 -179.6898 0.1825 -179.8966 -179.9505 -0.0296 -178.9773 0.0046 -0.4658 178.5161 179.4555 0.4799 -0.4653 -179.4408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00260 0.00261 0.00287 0.00406 0.00712 0.00932 0.01411 0.01688 0.01731 0.01947 0.02146 0.02244 0.02419 0.02472 0.02852 0.02907 0.03042 0.03345 0.03762 0.04265 0.04281 0.04408 0.04431 0.04453 0.04520 0.05827 0.06261 0.06410 0.09302 0.09477 0.10409 0.11131 0.11295 0.11323 0.11779 0.12184 0.12290 0.12314 0.12387 0.12445 0.12769 0.13088 0.13301 0.13795 0.14478 0.15318 0.15453 0.15559 0.16442 0.16488 0.17672 0.18344 0.18970 0.19201 0.19557 0.20097 0.21155 0.23774 0.23983 0.24636 0.25069 0.25566 0.25941 0.27045 0.27467 0.30722 0.31707 0.31869 0.33246 0.33468 0.33485 0.33585 0.33625 0.33640 0.33667 0.34015 0.34325 0.34356 0.34930 0.34983 0.36031 0.36356 0.36467 0.36545 0.37702 0.40381 0.41497 0.41842 0.44519 0.46348 0.48538 0.50799 0.59505 0.63459 0.77753 Angle between quadratic step and forces= 70.06 degrees. 1 2 0.00062843 0.00000044 0.00000021 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 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 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 3.32081 3.32507 3.29134 3.07164 3.00530 2.99186 2.80846 2.66095 2.78429 2.78538 2.79393 2.64555 2.64612 2.51151 2.85078 2.06176 2.06242 2.85019 2.06291 2.06100 2.62917 2.62367 2.04689 2.06606 2.06214 2.06474 2.06457 2.06426 2.06608 2.62515 2.04311 2.62851 2.04430 2.04293 1.88369 1.77398 1.89577 1.79759 2.02079 2.06987 2.13844 2.12544 2.15475 2.15274 2.06966 2.05991 2.01902 2.02295 2.23756 1.87130 1.88156 1.88899 1.95823 1.94912 1.91172 1.86873 1.88753 1.87953 1.95682 1.95463 1.91326 2.10926 2.05047 2.12269 2.12194 2.07403 2.08721 1.90223 1.93502 1.93430 1.89335 1.89325 1.90476 1.93268 1.93633 1.90259 1.90393 1.89361 1.89380 2.06549 2.10508 2.11231 2.06789 2.10633 2.10897 2.07188 2.08309 2.12808 2.14401 2.00198 2.13694 -0.96568 0.91815 3.11391 -1.42251 2.99323 0.70565 -2.79624 -0.84634 1.41141 1.27093 -1.95475 3.07431 -1.09710 0.96926 3.13913 -1.03210 1.03419 -2.03712 1.20076 1.05856 -1.98675 0.02852 3.12721 -3.06740 0.03130 -3.12059 0.02331 -0.02245 3.12145 -3.02854 0.08726 0.01658 3.13239 -3.14045 -1.05760 1.06046 1.08014 -3.12020 -1.00214 -1.07397 1.00887 3.12693 -1.05229 1.06451 -3.13425 -3.11975 -1.00296 1.08147 1.00420 3.12099 -1.07777 3.07963 -0.03610 -0.02045 -3.13618 0.00318 -3.13979 -3.14073 -0.00052 -3.12374 0.00008 -0.00813 3.11569 3.13209 0.00838 -0.00812 -3.13183 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00005 0.00001 0.00008 0.00003 0.00008 -0.00001 -0.00007 0.00008 0.00010 0.00003 0.00002 -0.00004 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00009 0.00002 0.00001 0.00004 0.00003 0.00003 -0.00011 -0.00018 -0.00004 0.00001 0.00003 0.00011 -0.00002 -0.00009 -0.00003 -0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00002 0.00003 -0.00000 0.00005 -0.00005 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00053 0.00050 0.00049 -0.00123 -0.00113 -0.00121 -0.00032 -0.00038 -0.00029 -0.00071 -0.00069 0.00038 0.00037 0.00037 0.00046 0.00047 0.00048 -0.00003 -0.00006 0.00005 0.00003 0.00022 0.00017 0.00013 0.00008 -0.00017 -0.00016 -0.00009 -0.00008 -0.00000 -0.00000 0.00003 0.00003 -0.00020 -0.00017 -0.00017 -0.00018 -0.00014 -0.00015 -0.00024 -0.00021 -0.00021 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00009 -0.00009 -0.00009 -0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00009 -0.00010 -0.00009 -0.00010 0.00009 0.00010 0.00009 0.00010 -0.00004 -0.00005 0.00001 0.00008 0.00003 0.00008 -0.00001 -0.00007 0.00008 0.00010 0.00003 0.00002 -0.00004 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00009 0.00002 0.00001 0.00004 0.00003 0.00003 -0.00011 -0.00018 -0.00004 0.00001 0.00003 0.00011 -0.00002 -0.00009 -0.00003 -0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00005 0.00002 0.00002 0.00003 -0.00000 0.00005 -0.00005 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00004 0.00053 0.00050 0.00049 -0.00123 -0.00113 -0.00121 -0.00032 -0.00038 -0.00029 -0.00071 -0.00069 0.00038 0.00037 0.00037 0.00046 0.00047 0.00048 -0.00003 -0.00006 0.00005 0.00003 0.00022 0.00017 0.00013 0.00008 -0.00017 -0.00016 -0.00009 -0.00008 -0.00000 -0.00000 0.00003 0.00003 -0.00020 -0.00017 -0.00017 -0.00018 -0.00014 -0.00015 -0.00024 -0.00021 -0.00021 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00009 -0.00009 -0.00009 -0.00004 -0.00004 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00009 -0.00010 -0.00009 -0.00010 0.00009 0.00010 0.00009 0.00010 3.32078 3.32502 3.29135 3.07172 3.00533 2.99194 2.80845 2.66088 2.78437 2.78548 2.79396 2.64557 2.64608 2.51150 2.85077 2.06175 2.06243 2.85018 2.06290 2.06100 2.62915 2.62368 2.04688 2.06606 2.06213 2.06475 2.06457 2.06426 2.06608 2.62517 2.04313 2.62851 2.04431 2.04294 1.88366 1.77389 1.89579 1.79760 2.02083 2.06990 2.13846 2.12534 2.15457 2.15270 2.06967 2.05994 2.01913 2.02293 2.23748 1.87127 1.88156 1.88896 1.95823 1.94916 1.91174 1.86870 1.88754 1.87948 1.95684 1.95465 1.91329 2.10926 2.05052 2.12264 2.12193 2.07404 2.08721 1.90221 1.93506 1.93428 1.89337 1.89324 1.90475 1.93267 1.93632 1.90259 1.90394 1.89361 1.89381 2.06554 2.10506 2.11228 2.06790 2.10632 2.10896 2.07189 2.08312 2.12804 2.14405 2.00198 2.13690 -0.96515 0.91865 3.11440 -1.42374 2.99210 0.70445 -2.79655 -0.84672 1.41112 1.27022 -1.95544 3.07470 -1.09674 0.96963 3.13960 -1.03163 1.03467 -2.03716 1.20069 1.05861 -1.98673 0.02874 3.12738 -3.06726 0.03138 -3.12076 0.02314 -0.02254 3.12137 -3.02854 0.08726 0.01661 3.13242 -3.14065 -1.05777 1.06029 1.07996 -3.12035 -1.00229 -1.07422 1.00866 3.12672 -1.05231 1.06449 -3.13427 -3.11977 -1.00297 1.08145 1.00410 3.12090 -1.07786 3.07959 -0.03614 -0.02044 -3.13617 0.00319 -3.13979 -3.14073 -0.00052 -3.12383 -0.00002 -0.00822 3.11560 3.13218 0.00847 -0.00803 -3.13173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.002054 0.000628 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.982955e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 897 576 92 92 2328.2727959753 34 34 34 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 -0.0468194581 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.398453 0.000000 3.581656 6.895226 0.000000 4.192132 7.096430 5.173647 0.000000 4.075206 6.718896 3.971671 1.625444 0.000000 3.756110 5.923665 5.634543 1.590336 2.600507 0.000000 3.646720 7.731281 4.866587 1.583226 2.487418 2.483562 0.000000 5.676403 8.169038 6.374455 1.486172 2.528509 2.606516 2.639622 0.000000 2.751586 4.544627 3.202282 3.334273 2.444004 3.079771 3.826053 4.599825 0.000000 3.126016 6.021947 2.703817 2.661952 1.408117 3.147041 2.979724 3.859893 1.478485 0.000000 4.830275 5.502287 6.589850 2.677323 3.406704 1.473384 3.896334 3.143927 3.627975 4.023301 0.000000 3.938085 8.207886 5.925790 2.693013 3.892334 2.994869 1.473958 3.515684 4.846163 4.267270 4.371332 0.000000 1.757298 4.005065 3.558156 3.990585 3.533002 3.349320 4.124965 5.395877 1.399964 2.534002 3.990244 4.777088 0.000000 4.034748 4.010577 4.142436 4.001460 3.033630 3.621349 4.884247 4.986402 1.400268 2.475407 3.611140 5.942780 2.400570 0.000000 4.833913 4.645467 7.159393 3.923649 4.600772 2.400520 4.830950 4.575225 4.082284 4.870643 1.508568 5.006220 3.982855 4.029152 0.000000 4.137563 9.057370 5.902644 3.926081 4.794011 4.362532 2.398450 4.771340 5.595933 4.898296 5.792638 1.508256 5.389099 6.852590 6.339184 0.000000 2.698228 2.715548 4.650658 5.067189 4.709888 4.098465 5.340804 6.392122 2.436813 3.809356 4.352614 5.826193 1.391299 2.788062 3.890974 6.496875 0.000000 4.540893 2.725827 5.119671 5.067860 4.337314 4.317048 5.947475 6.037340 2.434023 3.767026 3.992563 6.819217 2.785707 1.388386 3.928499 7.762966 2.430722 0.000000 3.989981 1.759552 5.308432 5.505003 5.008817 4.508285 6.119352 6.650730 2.785112 4.262575 4.335435 6.749209 2.387618 2.388346 3.851301 7.587667 1.389170 1.390948 0.000000 3.461568 6.947587 1.741703 3.567904 2.320428 4.307384 3.429821 4.670283 2.526400 1.329033 5.311988 4.703131 3.316535 3.530368 6.150333 4.953573 4.630340 4.786854 5.209719 0.000000 5.743170 6.479888 7.445275 2.935838 3.926017 2.084308 4.204301 2.889807 4.612742 4.798801 1.091036 4.562224 5.038531 4.572004 2.170213 6.056292 5.436060 4.990163 5.396987 6.036470 0.000000 5.047113 5.217069 6.255384 2.889835 3.095381 2.090009 4.284354 3.304218 3.240349 3.687974 1.091387 5.046620 3.903555 2.880868 2.164061 6.401922 4.259074 3.322980 3.984084 5.002478 1.782627 0.000000 4.981344 8.906276 6.862644 2.938375 4.364907 3.323978 2.089633 3.292933 5.629761 5.010569 4.513581 1.091644 5.675603 6.594354 5.244142 2.169410 6.672336 7.471013 7.487779 5.508567 4.438751 5.261941 0.000000 3.464670 7.429869 6.047722 2.931546 4.130885 2.623472 2.083015 3.923822 4.581543 4.344771 3.919749 1.090634 4.273122 5.640696 4.259074 2.167097 5.140078 6.329038 6.093730 4.963433 4.227707 4.704731 1.783476 0.000000 4.892969 4.867037 4.428078 4.049276 2.883917 3.978713 5.115914 4.772798 2.144043 2.653231 3.860153 6.321966 3.380964 1.083166 4.562930 7.274245 3.871213 2.141488 3.372720 3.625590 4.656992 2.939708 6.869486 6.167550 0.000000 5.826459 4.651865 7.988623 4.775501 5.362371 3.354310 5.827589 5.222416 4.821950 5.684983 2.131780 6.038462 4.808377 4.478430 1.093311 7.404175 4.520015 4.152264 4.173465 6.996646 2.507517 2.497837 6.191315 5.314899 4.906912 0.000000 4.136470 3.687843 6.521732 4.161779 4.552426 2.656339 4.913870 5.082790 3.464926 4.499886 2.153931 5.163295 3.142360 3.448971 1.091235 6.346941 2.845121 3.175100 2.850807 5.735480 3.074655 2.501637 5.609876 4.358400 4.188487 1.772708 0.000000 4.965733 5.318487 7.674870 4.201381 5.159158 2.657670 4.853178 4.831222 4.775140 5.452373 2.154461 4.700537 4.475813 4.949172 1.092616 6.007680 4.414012 4.889180 4.619173 6.662179 2.506986 3.071406 4.856143 3.847276 5.530916 1.773762 1.779397 0.000000 3.362935 8.564530 5.119956 4.171223 4.730674 4.509480 2.649657 5.254396 5.139514 4.518431 5.967144 2.152956 4.799293 6.481625 6.410720 1.092524 5.916461 7.359196 7.095131 4.432953 6.411015 6.481842 3.074221 2.502674 6.989780 7.500310 6.231308 6.166298 0.000000 4.909563 9.873547 6.060479 4.180773 4.940378 4.953502 2.658450 4.807745 6.094221 5.164167 6.377032 2.155436 6.081975 7.329154 7.106393 1.092360 7.287448 8.363789 8.324230 5.037176 6.556898 6.901204 2.507711 3.073966 7.619613 8.148175 7.164862 6.843889 1.779713 0.000000 4.746861 9.575386 6.854264 4.786454 5.792734 5.013216 3.353104 5.550971 6.462595 5.896250 6.371049 2.131780 6.099732 7.708451 6.753039 1.093321 7.079982 8.515848 8.219008 5.998176 6.571536 7.098054 2.507192 2.503469 8.193492 7.803261 6.799215 6.256943 1.773928 1.773917 0.000000 2.824002 2.859026 5.258252 5.788567 5.599797 4.721441 5.867994 7.148922 3.415502 4.684925 5.027584 6.121875 2.153281 3.869097 4.330095 6.667961 1.081169 3.410605 2.155695 5.398799 6.075151 5.101344 6.996240 5.327947 4.952217 4.959008 3.270152 4.642050 6.034907 7.547849 7.112789 0.000000 5.622210 2.872347 5.976508 5.799205 5.045557 5.065406 6.831104 6.591358 3.414217 4.627029 4.480610 7.735612 3.867473 2.151926 4.402352 8.748842 3.409720 1.081798 2.155823 5.635943 5.369153 3.681896 8.313224 7.256291 2.475283 4.366175 3.780233 5.432027 8.391257 9.322945 9.506424 4.303114 0.000000 4.258453 7.992957 2.403362 3.688621 2.550563 4.755970 3.404285 4.560519 3.503307 2.115741 5.827990 4.716192 4.319179 4.434895 6.821831 4.839230 5.663920 5.752266 6.244528 1.081071 6.406621 5.556855 5.413033 5.201271 4.359535 7.679199 6.533567 7.276822 4.438818 4.686925 5.921106 6.412167 6.551448 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.009,1.305,1.9064;4.892,-.6003,.6142;-.3111,3.7248,-.7147;-2.0395,-1.1508,-.8041;-1.3819,.0309,-1.7059;-.8736,-1.831,.0369;-2.8273,-.3183,.2881;-2.8065,-2.058,-1.6969;.7327,.6976,-.6779;-.6179,1.0735,-1.1473;.0094,-2.8551,-.5481;-3.2538,-.8765,1.5839;1.1318,.7779,.6616;1.6462,.1846,-1.6069;1.0442,-3.2005,.4937;-3.9631,.2264,2.3292;2.4076,.3985,1.0666;2.9223,-.2111,-1.2294;3.2852,-.0921,.108;-1.1622,2.2849,-1.2001;-.6078,-3.7138,-.8166;.4662,-2.4387,-1.4476;-3.9087,-1.7277,1.3884;-2.3599,-1.2151,2.1092;1.3444,.0991,-2.6437;1.7179,-3.9601,.088;1.6342,-2.3224,.7616;.5712,-3.602,1.3931;-3.2943,1.0746,2.4932;-4.843,.5665,1.7785;-4.2876,-.1527,3.302;2.697,.4625,2.1064;3.6171,-.604,-1.9597;-2.1633,2.4551,-1.571; 0.3082437 0.1937057 0.1584217 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= 556 RedAO= T EigKep= 1.22D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 6.19D-07 NBFU= 555 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= 570 568 569 570 570 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2488.98744567206 -2488.98744567202 0.000000000035 -2488.98744567 2 2.482095272016e+03 -1.054050763899e+04 3.241185240842e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903222 LenY= 1414570870 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10483 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= 810000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.20D+02 6.54D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.01D+01 1.10D+00. 102 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 3.28D-01 5.45D-02. 102 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.74D-03 3.24D-03. 102 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 6.80D-06 2.42D-04. 92 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 1.52D-08 1.06D-05. 47 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 2.41D-11 3.40D-07. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 3.05D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 652 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.365 -39.205 277.577 7.077 14.081 284.636 338.410 -39.214 287.699 8.010 20.430 307.725 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53886.100S Wed Sep 4 22:42:06 2024 -101.56879 -101.56619 -101.56530 -77.21563 -19.18455 -19.16662 -19.16589 -19.10924 -10.26759 -10.25989 -10.25590 -10.23988 -10.23442 -10.23286 -10.21686 -10.20388 -10.20153 -10.19747 -10.16128 -10.15976 -9.48314 -9.48081 -9.48027 -7.24775 -7.24534 -7.24489 -7.23809 -7.23753 -7.23574 -7.23527 -7.23511 -7.23460 -6.69534 -4.85814 -4.85744 -4.85576 -1.12369 -1.06678 -1.04870 -0.99383 -0.92312 -0.89229 -0.88213 -0.84337 -0.79504 -0.77815 -0.76575 -0.76299 -0.73853 -0.66097 -0.64109 -0.63627 -0.63190 -0.60969 -0.57543 -0.55707 -0.53938 -0.51825 -0.50953 -0.50128 -0.48885 -0.48534 -0.46793 -0.46576 -0.45530 -0.44956 -0.43990 -0.43285 -0.42302 -0.42241 -0.40546 -0.39594 -0.39105 -0.38908 -0.38763 -0.38180 -0.37626 -0.37326 -0.36913 -0.36126 -0.35414 -0.34075 -0.33653 -0.33486 -0.33206 -0.32772 -0.32482 -0.32008 -0.31122 -0.27918 -0.26873 -0.25481 -0.05423 -0.03991 -0.01447 -0.01063 -0.00109 0.00222 0.01075 0.01686 0.01951 0.02421 0.03240 0.03516 0.03990 0.04345 0.04525 0.05154 0.05642 0.06174 0.06330 0.06655 0.07033 0.07093 0.07817 0.08111 0.08183 0.08753 0.08981 0.09149 0.09340 0.10238 0.10636 0.10678 0.10938 0.11120 0.11222 0.11617 0.11799 0.11929 0.12391 0.12558 0.13244 0.13539 0.13848 0.14264 0.14444 0.14828 0.14972 0.15126 0.15444 0.16096 0.16365 0.16649 0.17354 0.17777 0.17966 0.18406 0.18710 0.19118 0.19307 0.19552 0.19867 0.20133 0.20503 0.20852 0.21268 0.21497 0.21612 0.21968 0.22142 0.22662 0.23227 0.23788 0.23959 0.24121 0.24552 0.24960 0.25120 0.25234 0.25454 0.25650 0.26013 0.26444 0.27063 0.27355 0.27572 0.28107 0.28322 0.28818 0.29271 0.29366 0.30307 0.30384 0.30944 0.31280 0.31475 0.31602 0.32517 0.32738 0.33285 0.33794 0.34270 0.35069 0.35293 0.35551 0.36010 0.37090 0.37280 0.38223 0.38483 0.39154 0.40420 0.41334 0.41696 0.42548 0.43289 0.44039 0.44662 0.45425 0.46210 0.46513 0.47025 0.47945 0.48081 0.48608 0.49475 0.49965 0.50310 0.50853 0.51437 0.52022 0.52236 0.53851 0.54627 0.55064 0.55609 0.56274 0.57014 0.57629 0.57983 0.59107 0.59440 0.60088 0.60925 0.61581 0.61891 0.62214 0.63272 0.63701 0.64547 0.64804 0.65308 0.66026 0.67129 0.67450 0.67765 0.68496 0.69204 0.69275 0.70436 0.70636 0.71596 0.71851 0.72289 0.72798 0.72874 0.73634 0.75062 0.75629 0.75953 0.77498 0.78716 0.79081 0.79952 0.80486 0.81593 0.82862 0.84093 0.84611 0.85119 0.85981 0.86325 0.87648 0.88088 0.88908 0.89440 0.89733 0.90352 0.91371 0.91540 0.92463 0.93374 0.93848 0.94588 0.94694 0.96394 0.96507 0.97172 0.97535 0.98299 0.99276 1.00503 1.00824 1.02053 1.02612 1.03115 1.03569 1.04990 1.05951 1.06093 1.08394 1.08616 1.09896 1.11910 1.13366 1.14518 1.15580 1.16935 1.18396 1.18690 1.18924 1.19923 1.21471 1.22758 1.23300 1.23675 1.24932 1.26079 1.26471 1.27364 1.28661 1.29786 1.31711 1.31980 1.32403 1.34210 1.34282 1.36710 1.38076 1.39433 1.41239 1.44709 1.46887 1.48856 1.49273 1.50472 1.52187 1.52694 1.54224 1.55147 1.55540 1.55878 1.56426 1.57369 1.57472 1.58703 1.59431 1.59614 1.60796 1.61478 1.62430 1.62490 1.63741 1.64683 1.65768 1.66803 1.68489 1.68834 1.69460 1.70574 1.70925 1.71871 1.74223 1.74971 1.75847 1.77558 1.78014 1.79470 1.81254 1.81960 1.83365 1.83800 1.84991 1.86523 1.87612 1.88505 1.88992 1.90246 1.91133 1.93243 1.95031 1.95598 1.95995 1.98004 1.99574 2.00899 2.02258 2.03773 2.04720 2.06232 2.06398 2.07371 2.08526 2.10084 2.11568 2.13224 2.15926 2.17638 2.18041 2.20388 2.24268 2.27118 2.28412 2.28666 2.29931 2.30278 2.32832 2.33586 2.34705 2.35658 2.36207 2.37088 2.39912 2.42470 2.45057 2.46834 2.47712 2.47916 2.49043 2.50148 2.51266 2.53051 2.53838 2.56093 2.56613 2.58102 2.58989 2.59521 2.60940 2.63624 2.63969 2.64292 2.65158 2.65888 2.67815 2.68292 2.70072 2.71857 2.72400 2.73529 2.74870 2.76737 2.77762 2.79240 2.79948 2.80458 2.80923 2.81568 2.82233 2.83674 2.84411 2.84913 2.85575 2.86716 2.87349 2.87847 2.89103 2.90454 2.91706 2.93025 2.94276 2.95566 2.98494 3.00462 3.02291 3.04178 3.07158 3.07484 3.08624 3.11301 3.12390 3.13832 3.15853 3.16629 3.18364 3.20259 3.24415 3.27625 3.29565 3.30936 3.35354 3.40173 3.46429 3.48485 3.51505 3.56739 3.58714 3.59785 3.69584 3.79882 3.81341 3.82332 3.82893 3.82973 3.83114 3.84480 3.86043 3.96966 4.00683 4.07261 4.11346 4.14435 4.22963 4.24470 4.27888 4.82005 5.04326 5.05460 5.08217 5.09480 5.11986 5.16088 5.17421 5.21371 5.27076 5.46643 5.50439 5.58149 7.35558 9.77873 9.80278 9.87041 13.97949 14.03224 14.14207 23.52062 23.66982 23.85462 23.87644 23.89869 23.94808 23.97701 23.99871 24.01568 24.06510 24.14539 24.21740 25.88774 25.91359 26.03868 26.05961 26.12534 26.34830 26.54870 26.68172 26.84274 49.90343 49.90810 49.93720 49.95844 163.46164 215.77208 215.79891 215.88083 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.369470 0.414325 0.202741 0.592606 -0.088559 -0.146433 -0.233171 -0.318966 -0.052631 -0.476574 -0.078303 -0.161447 -1.000864 -0.079488 -0.625955 -0.515949 -0.133445 -0.588613 0.883867 -0.683936 0.209842 0.201599 0.209189 0.203374 0.189292 0.178738 0.196569 0.168722 0.161921 0.167937 0.174440 0.204902 0.194321 0.260480 -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 Cl Cl Cl P O O O O C C C C C C C C C C C C 0.369470 0.414325 0.202741 0.592606 -0.088559 -0.146433 -0.233171 -0.318966 -0.052631 -0.476574 0.333139 0.251115 -1.000864 0.109804 -0.081926 -0.011652 0.071457 -0.394291 0.883867 -0.423456 0.00000 1.18190153e+00 -5.07305590e-01 1.16634696e+00 3.28365494e+02 -3.92050965e+01 2.77576523e+02 7.07661300e+00 1.40805116e+01 2.84635559e+02 -15.9935 -3.6694 -0.0010 0.0005 0.0026 7.5401 18.6779 31.2358 31.4485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1315 30.8959 31.3149 46.0395 50.1297 65.6965 82.8699 94.2267 102.3479 103.2820 124.6648 144.0243 169.0786 180.0033 193.7735 219.9959 245.0410 257.7472 261.1004 285.6150 314.6359 318.5912 325.8499 346.3881 377.9575 402.2600 417.8067 427.0662 465.5212 474.8856 516.6505 541.7833 585.5513 614.3561 657.6277 687.0834 730.3135 747.2901 791.8246 800.0466 805.3766 825.4490 827.2282 842.0057 843.0509 886.9798 905.9755 968.0052 975.3112 981.1092 1006.3900 1022.9002 1058.7125 1110.0605 1119.2575 1120.4939 1146.1058 1166.9571 1167.3054 1171.7160 1213.1042 1224.9452 1284.5480 1298.9663 1307.9448 1309.3253 1341.0317 1396.2137 1397.2690 1405.3329 1420.4524 1421.3437 1464.0337 1464.6401 1479.4791 1481.5546 1499.0289 1505.0341 1505.5888 1586.5516 1618.6576 1706.8340 3036.0494 3040.7505 3063.5772 3064.0048 3102.3257 3103.5225 3107.2002 3113.6768 3127.7980 3132.9018 3194.5329 3214.3416 3218.8191 3222.5459 5.1637 6.2890 3.4586 9.0760 3.4723 2.8579 3.5595 6.4278 7.5966 1.8756 9.1468 6.1171 6.9271 6.6451 7.5306 4.7568 4.4305 1.6263 1.3102 3.9002 4.6086 4.6482 3.5266 8.8249 6.3185 12.8363 5.4962 6.2333 5.1344 9.6199 8.5670 8.0123 6.6952 4.8473 4.3103 7.1317 5.1864 4.0709 4.2433 5.1349 5.8990 1.0924 1.0899 1.5628 1.6780 1.4277 5.4762 5.0451 5.0864 1.3568 2.4843 4.0170 4.9552 3.2901 2.0753 2.0675 3.8563 1.5071 1.5041 1.3688 4.3282 2.2435 1.3890 7.3292 1.1015 1.0935 2.4395 1.2143 1.2193 2.8294 1.2980 1.2934 1.0374 1.0369 1.0610 1.0654 2.4987 1.0866 1.0865 7.6528 6.4102 9.6805 1.0348 1.0361 1.0581 1.0577 1.1049 1.1033 1.1015 1.1051 1.1100 1.1060 1.0906 1.0957 1.0938 1.0950 0.0008 0.0035 0.0020 0.0113 0.0051 0.0073 0.0144 0.0336 0.0469 0.0118 0.0838 0.0748 0.1167 0.1269 0.1666 0.1356 0.1567 0.0637 0.0526 0.1875 0.2688 0.2780 0.2206 0.6239 0.5318 1.2238 0.5653 0.6698 0.6556 1.2782 1.3473 1.3857 1.3525 1.0779 1.0983 1.9836 1.6298 1.3394 1.5675 1.9365 2.2544 0.4385 0.4394 0.6528 0.7027 0.6618 2.6483 2.7853 2.8507 0.7695 1.4825 2.4764 3.2724 2.3887 1.5318 1.5294 2.9845 1.2092 1.2076 1.1072 3.7528 1.9834 1.3504 7.2863 1.1102 1.1045 2.5848 1.3947 1.4026 3.2924 1.5430 1.5396 1.3101 1.3106 1.3683 1.3778 3.3081 1.4501 1.4511 11.3495 9.8954 16.6162 5.6200 5.6441 5.8511 5.8505 6.2654 6.2611 6.2656 6.3127 6.3983 6.3957 6.5572 6.6697 6.6773 6.6999 1.2364 0.0943 0.5820 0.5760 2.4224 6.6673 4.4597 5.3518 1.8944 3.5483 1.5791 4.2062 7.5391 0.1918 1.5508 0.7866 0.4111 6.6465 1.6957 21.0147 17.2018 14.4181 18.4616 3.8246 4.5717 5.6428 26.7677 48.3707 3.2491 124.1473 116.0507 13.0042 102.9243 4.9805 12.7135 12.3040 31.0493 3.9197 77.1405 94.7517 115.1877 1.9207 3.7820 83.2655 98.7701 31.5325 354.0523 477.7050 608.4024 4.1117 188.0244 249.0274 128.2570 71.3543 10.3532 15.7389 276.7530 11.6577 15.5201 23.8606 761.1604 47.5136 4.3318 3.8756 1.6262 0.3938 100.4490 7.3663 6.6776 43.8311 13.5593 26.3572 13.7678 13.2459 2.8406 3.0765 106.8886 11.4689 8.9343 44.5013 114.7338 22.5150 17.2013 20.6330 27.0921 32.2057 5.9859 19.9477 33.7709 19.1115 52.4756 41.9175 0.4924 0.2092 4.5442 21.3159 0.05 -0.09 0.01 0.06 0.00 -0.11 -0.04 -0.02 0.10 0.00 0.00 -0.00 0.03 -0.01 -0.00 -0.03 0.04 0.08 -0.06 0.02 -0.07 0.06 -0.03 -0.02 0.03 0.00 -0.02 0.02 -0.01 0.02 0.02 0.04 0.16 -0.11 0.06 -0.07 0.04 -0.03 -0.02 0.02 0.04 -0.04 -0.05 0.07 0.24 -0.22 0.05 -0.17 0.06 -0.03 -0.05 0.03 0.04 -0.07 0.05 0.00 -0.07 -0.01 -0.02 0.06 0.05 0.02 0.14 0.08 0.02 0.18 -0.05 0.01 -0.07 -0.12 0.14 0.00 0.01 0.06 -0.04 -0.01 0.07 0.30 -0.07 0.09 0.26 -0.10 0.09 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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) 0 1-A -2488.9874457 2.513E-9 9.534E-6 0.2466613 0.2687215 -2488.7187242 -2488.71778 -2488.795254 1.4475127,4.7385374,-6.1860501,-0.0219079,18.6549752,-2.3720681 C01 [X(C12H14Cl3O4P1)] -0.5552163 1.2745191 1.0401689 -0.5117304 0.2364061 -0.4443245 0.2039841 -0.1704946 0.174516 -0.4482296 0.2126826 -0.5545433 -0.5656662 0.5212926 0.1600234 0.5270403 -0.6719754 -0.1932787 0.1805564 -0.2267404 -0.2248532 -0.3535481 -0.4307186 0.3156457 -0.1227322 -0.42417 0.1806747 0.281762 0.4003859 -0.3304222 3.8369374 0.1560427 -0.3885027 0.0532116 3.6395618 -0.6554784 0.0216887 0.2678674 3.3742764 -1.9948298 -0.7721388 0.6365676 -0.6653688 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0.000005270 0.000000620 0.000005281 0.000001319 0.000001878 0.000002745 -0.000010019 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1887,-.4288,2.1801;-3.8816,2.9001,.9573;-1.0989,-3.4014,.6522;2.1164,.0239,-1.5149;.8651,-.9731,-1.8015;1.5446,1.3456,-.8401;2.8381,-.7073,-.3102;2.8682,.2183,-2.782;-.9714,-.3509,-.3138;-.0244,-1.382,-.7894;.9463,2.4287,-1.6398;3.7763,-.033,.605;-.9816,.138,.998;-1.8708,.2068,-1.2308;.4316,3.4659,-.6728;4.2366,-1.0636,1.6054;-1.8783,1.1216,1.4029;-2.7699,1.1965,-.8572;-2.7617,1.6364,.4623;.0272,-2.6673,-.4554;1.7218,2.8262,-2.2963;.141,2.004,-2.2417;4.6034,.3632,.0129;3.2409,.7887,1.0822;-1.8611,-.1485,-2.254;-.021,4.2853,-1.2376;-.3265,3.0402,-.0133;1.2461,3.871,-.0676;3.3894,-1.4605,2.1696;4.752,-1.8881,1.1075;4.931,-.5936,2.3071;-1.8686,1.491,2.419;-3.4596,1.6161,-1.5773;.7602,-3.3452,-.8699; Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H14Cl3O4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1887,-.4288,2.1801;-3.8816,2.9001,.9573;-1.0989,-3.4014,.6522;2.1164,.0239,-1.5149;.8651,-.9731,-1.8015;1.5446,1.3456,-.8401;2.8381,-.7073,-.3102;2.8682,.2183,-2.782;-.9714,-.3509,-.3138;-.0244,-1.382,-.7894;.9463,2.4287,-1.6398;3.7763,-.033,.605;-.9816,.138,.998;-1.8708,.2067,-1.2308;.4316,3.4659,-.6728;4.2366,-1.0636,1.6054;-1.8783,1.1216,1.4029;-2.7699,1.1965,-.8572;-2.7617,1.6364,.4623;.0272,-2.6673,-.4554;1.7218,2.8262,-2.2963;.141,2.004,-2.2417;4.6034,.3632,.0129;3.2409,.7887,1.0822;-1.8611,-.1485,-2.254;-.021,4.2853,-1.2376;-.3265,3.0402,-.0133;1.2461,3.871,-.0676;3.3894,-1.4605,2.1696;4.752,-1.8881,1.1075;4.931,-.5936,2.3071;-1.8686,1.491,2.419;-3.4596,1.6161,-1.5773;.7602,-3.3452,-.8699; 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 Chlorfenvinphos CONF561 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 576 A 556 A 556 897 576 92 92 2328.2727959753 34 34 34 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 -0.0468194581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398453 0.000000 3.581656 6.895226 0.000000 4.192132 7.096430 5.173647 0.000000 4.075206 6.718896 3.971671 1.625444 0.000000 3.756110 5.923665 5.634543 1.590336 2.600507 0.000000 3.646720 7.731281 4.866587 1.583226 2.487418 2.483562 0.000000 5.676403 8.169038 6.374455 1.486172 2.528509 2.606516 2.639622 0.000000 2.751586 4.544627 3.202282 3.334273 2.444004 3.079771 3.826053 4.599825 0.000000 3.126016 6.021947 2.703817 2.661952 1.408117 3.147041 2.979724 3.859893 1.478485 0.000000 4.830275 5.502287 6.589850 2.677323 3.406704 1.473384 3.896334 3.143927 3.627975 4.023301 0.000000 3.938085 8.207886 5.925790 2.693013 3.892334 2.994869 1.473958 3.515684 4.846163 4.267270 4.371332 0.000000 1.757298 4.005065 3.558156 3.990585 3.533002 3.349320 4.124965 5.395877 1.399964 2.534002 3.990244 4.777088 0.000000 4.034748 4.010577 4.142436 4.001460 3.033630 3.621349 4.884247 4.986402 1.400268 2.475407 3.611140 5.942780 2.400570 0.000000 4.833913 4.645467 7.159393 3.923649 4.600772 2.400520 4.830950 4.575225 4.082284 4.870643 1.508568 5.006220 3.982855 4.029152 0.000000 4.137563 9.057370 5.902644 3.926081 4.794011 4.362532 2.398450 4.771340 5.595933 4.898296 5.792638 1.508256 5.389099 6.852590 6.339184 0.000000 2.698228 2.715548 4.650658 5.067189 4.709888 4.098465 5.340804 6.392122 2.436813 3.809356 4.352614 5.826193 1.391299 2.788062 3.890974 6.496875 0.000000 4.540893 2.725827 5.119671 5.067860 4.337314 4.317048 5.947475 6.037340 2.434023 3.767026 3.992563 6.819217 2.785707 1.388386 3.928499 7.762966 2.430722 0.000000 3.989981 1.759552 5.308432 5.505003 5.008817 4.508285 6.119352 6.650730 2.785112 4.262575 4.335435 6.749209 2.387618 2.388346 3.851301 7.587667 1.389170 1.390948 0.000000 3.461568 6.947587 1.741703 3.567904 2.320428 4.307384 3.429821 4.670283 2.526400 1.329033 5.311988 4.703131 3.316535 3.530368 6.150333 4.953573 4.630340 4.786854 5.209719 0.000000 5.743170 6.479888 7.445275 2.935838 3.926017 2.084308 4.204301 2.889807 4.612742 4.798801 1.091036 4.562224 5.038531 4.572004 2.170213 6.056292 5.436060 4.990163 5.396987 6.036470 0.000000 5.047113 5.217069 6.255384 2.889835 3.095381 2.090009 4.284354 3.304218 3.240349 3.687974 1.091387 5.046620 3.903555 2.880868 2.164061 6.401922 4.259074 3.322980 3.984084 5.002478 1.782627 0.000000 4.981344 8.906276 6.862644 2.938375 4.364907 3.323978 2.089633 3.292933 5.629761 5.010569 4.513581 1.091644 5.675603 6.594354 5.244142 2.169410 6.672336 7.471013 7.487779 5.508567 4.438751 5.261941 0.000000 3.464670 7.429869 6.047722 2.931546 4.130885 2.623472 2.083015 3.923822 4.581543 4.344771 3.919749 1.090634 4.273122 5.640696 4.259074 2.167097 5.140078 6.329038 6.093730 4.963433 4.227707 4.704731 1.783476 0.000000 4.892969 4.867037 4.428078 4.049276 2.883917 3.978713 5.115914 4.772798 2.144043 2.653231 3.860153 6.321966 3.380964 1.083166 4.562930 7.274245 3.871213 2.141488 3.372720 3.625590 4.656992 2.939708 6.869486 6.167550 0.000000 5.826459 4.651865 7.988623 4.775501 5.362371 3.354310 5.827589 5.222416 4.821950 5.684983 2.131780 6.038462 4.808377 4.478430 1.093311 7.404175 4.520015 4.152264 4.173465 6.996646 2.507517 2.497837 6.191315 5.314899 4.906912 0.000000 4.136470 3.687843 6.521732 4.161779 4.552426 2.656339 4.913870 5.082790 3.464926 4.499886 2.153931 5.163295 3.142360 3.448971 1.091235 6.346941 2.845121 3.175100 2.850807 5.735480 3.074655 2.501637 5.609876 4.358400 4.188487 1.772708 0.000000 4.965733 5.318487 7.674870 4.201381 5.159158 2.657670 4.853178 4.831222 4.775140 5.452373 2.154461 4.700537 4.475813 4.949172 1.092616 6.007680 4.414012 4.889180 4.619173 6.662179 2.506986 3.071406 4.856143 3.847276 5.530916 1.773762 1.779397 0.000000 3.362935 8.564530 5.119956 4.171223 4.730674 4.509480 2.649657 5.254396 5.139514 4.518431 5.967144 2.152956 4.799293 6.481625 6.410720 1.092524 5.916461 7.359196 7.095131 4.432953 6.411015 6.481842 3.074221 2.502674 6.989780 7.500310 6.231308 6.166298 0.000000 4.909563 9.873547 6.060479 4.180773 4.940378 4.953502 2.658450 4.807745 6.094221 5.164167 6.377032 2.155436 6.081975 7.329154 7.106393 1.092360 7.287448 8.363789 8.324230 5.037176 6.556898 6.901204 2.507711 3.073966 7.619613 8.148175 7.164862 6.843889 1.779713 0.000000 4.746861 9.575386 6.854264 4.786454 5.792734 5.013216 3.353104 5.550971 6.462595 5.896250 6.371049 2.131780 6.099732 7.708451 6.753039 1.093321 7.079982 8.515848 8.219008 5.998176 6.571536 7.098054 2.507192 2.503469 8.193492 7.803261 6.799215 6.256943 1.773928 1.773917 0.000000 2.824002 2.859026 5.258252 5.788567 5.599797 4.721441 5.867994 7.148922 3.415502 4.684925 5.027584 6.121875 2.153281 3.869097 4.330095 6.667961 1.081169 3.410605 2.155695 5.398799 6.075151 5.101344 6.996240 5.327947 4.952217 4.959008 3.270152 4.642050 6.034907 7.547849 7.112789 0.000000 5.622210 2.872347 5.976508 5.799205 5.045557 5.065406 6.831104 6.591358 3.414217 4.627029 4.480610 7.735612 3.867473 2.151926 4.402352 8.748842 3.409720 1.081798 2.155823 5.635943 5.369153 3.681896 8.313224 7.256291 2.475283 4.366175 3.780233 5.432027 8.391257 9.322945 9.506424 4.303114 0.000000 4.258453 7.992957 2.403362 3.688621 2.550563 4.755970 3.404285 4.560519 3.503307 2.115741 5.827990 4.716192 4.319179 4.434895 6.821831 4.839230 5.663920 5.752266 6.244528 1.081071 6.406621 5.556855 5.413033 5.201271 4.359535 7.679199 6.533567 7.276822 4.438818 4.686925 5.921106 6.412167 6.551448 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.009,1.305,1.9064;4.892,-.6003,.6142;-.3111,3.7248,-.7147;-2.0395,-1.1508,-.8041;-1.3819,.0309,-1.7059;-.8736,-1.831,.0369;-2.8273,-.3183,.2881;-2.8065,-2.058,-1.6969;.7327,.6976,-.6779;-.6179,1.0735,-1.1473;.0094,-2.8551,-.5481;-3.2538,-.8765,1.5839;1.1318,.7779,.6616;1.6462,.1846,-1.6069;1.0442,-3.2005,.4937;-3.9631,.2264,2.3292;2.4076,.3985,1.0666;2.9223,-.2111,-1.2294;3.2852,-.0921,.108;-1.1622,2.2849,-1.2001;-.6078,-3.7138,-.8166;.4662,-2.4387,-1.4476;-3.9087,-1.7277,1.3884;-2.3599,-1.2151,2.1092;1.3444,.0991,-2.6437;1.7179,-3.9601,.088;1.6342,-2.3224,.7616;.5712,-3.602,1.3931;-3.2943,1.0746,2.4932;-4.843,.5665,1.7785;-4.2876,-.1527,3.302;2.697,.4625,2.1064;3.6171,-.604,-1.9597;-2.1633,2.4551,-1.571; 0.3082437 0.1937057 0.1584217 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= 556 RedAO= T EigKep= 1.22D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 6.19D-07 NBFU= 555 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= 570 568 569 570 570 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2488.98744567224 -2488.98744567206 0.000000000183 -2488.98744567 2 2.482095272067e+03 -1.054050764011e+04 3.241185241914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903222 LenY= 1414570870 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. PT856.400S Wed Sep 4 22:43:56 2024 -101.56879 -101.56619 -101.56530 -77.21563 -19.18455 -19.16662 -19.16589 -19.10924 -10.26759 -10.25989 -10.25590 -10.23988 -10.23442 -10.23286 -10.21686 -10.20388 -10.20153 -10.19747 -10.16128 -10.15976 -9.48314 -9.48081 -9.48027 -7.24775 -7.24534 -7.24489 -7.23809 -7.23753 -7.23574 -7.23527 -7.23511 -7.23460 -6.69534 -4.85814 -4.85744 -4.85576 -1.12369 -1.06678 -1.04870 -0.99383 -0.92312 -0.89229 -0.88213 -0.84337 -0.79504 -0.77815 -0.76575 -0.76299 -0.73853 -0.66097 -0.64109 -0.63627 -0.63190 -0.60969 -0.57543 -0.55707 -0.53938 -0.51825 -0.50953 -0.50128 -0.48885 -0.48534 -0.46793 -0.46576 -0.45530 -0.44956 -0.43990 -0.43285 -0.42302 -0.42241 -0.40546 -0.39594 -0.39105 -0.38908 -0.38763 -0.38180 -0.37626 -0.37326 -0.36913 -0.36126 -0.35414 -0.34075 -0.33653 -0.33486 -0.33206 -0.32772 -0.32482 -0.32008 -0.31122 -0.27918 -0.26873 -0.25481 -0.05423 -0.03991 -0.01447 -0.01063 -0.00109 0.00222 0.01075 0.01686 0.01951 0.02421 0.03240 0.03516 0.03990 0.04345 0.04525 0.05154 0.05642 0.06174 0.06330 0.06655 0.07033 0.07093 0.07817 0.08111 0.08183 0.08753 0.08981 0.09149 0.09340 0.10238 0.10636 0.10678 0.10938 0.11120 0.11222 0.11617 0.11799 0.11929 0.12391 0.12558 0.13244 0.13539 0.13848 0.14264 0.14444 0.14828 0.14972 0.15126 0.15444 0.16096 0.16365 0.16649 0.17354 0.17777 0.17966 0.18406 0.18710 0.19118 0.19307 0.19552 0.19867 0.20133 0.20503 0.20852 0.21268 0.21497 0.21612 0.21968 0.22142 0.22662 0.23227 0.23788 0.23959 0.24121 0.24552 0.24960 0.25120 0.25234 0.25454 0.25650 0.26013 0.26444 0.27063 0.27355 0.27572 0.28107 0.28322 0.28818 0.29271 0.29366 0.30307 0.30384 0.30944 0.31280 0.31475 0.31602 0.32517 0.32738 0.33285 0.33794 0.34270 0.35069 0.35293 0.35551 0.36010 0.37090 0.37280 0.38223 0.38483 0.39154 0.40420 0.41334 0.41696 0.42548 0.43289 0.44039 0.44662 0.45425 0.46210 0.46513 0.47025 0.47945 0.48081 0.48608 0.49475 0.49965 0.50310 0.50853 0.51437 0.52022 0.52236 0.53851 0.54627 0.55064 0.55609 0.56274 0.57014 0.57629 0.57983 0.59107 0.59440 0.60088 0.60925 0.61581 0.61891 0.62214 0.63272 0.63701 0.64547 0.64804 0.65308 0.66026 0.67129 0.67450 0.67765 0.68496 0.69204 0.69275 0.70436 0.70636 0.71596 0.71851 0.72289 0.72798 0.72874 0.73634 0.75062 0.75629 0.75953 0.77498 0.78716 0.79081 0.79952 0.80486 0.81593 0.82862 0.84093 0.84611 0.85119 0.85981 0.86325 0.87648 0.88088 0.88908 0.89440 0.89733 0.90352 0.91371 0.91540 0.92463 0.93374 0.93848 0.94588 0.94694 0.96394 0.96507 0.97172 0.97535 0.98299 0.99276 1.00503 1.00824 1.02053 1.02612 1.03115 1.03569 1.04990 1.05951 1.06093 1.08394 1.08616 1.09896 1.11910 1.13366 1.14518 1.15580 1.16935 1.18396 1.18690 1.18924 1.19923 1.21471 1.22758 1.23300 1.23675 1.24932 1.26079 1.26471 1.27364 1.28661 1.29786 1.31711 1.31980 1.32403 1.34210 1.34282 1.36710 1.38076 1.39433 1.41239 1.44709 1.46887 1.48856 1.49273 1.50472 1.52187 1.52694 1.54224 1.55147 1.55540 1.55878 1.56426 1.57369 1.57472 1.58703 1.59431 1.59614 1.60796 1.61478 1.62430 1.62490 1.63741 1.64683 1.65768 1.66803 1.68489 1.68834 1.69460 1.70574 1.70925 1.71871 1.74223 1.74971 1.75847 1.77558 1.78014 1.79470 1.81254 1.81960 1.83365 1.83800 1.84991 1.86523 1.87612 1.88505 1.88992 1.90246 1.91133 1.93243 1.95031 1.95598 1.95995 1.98004 1.99574 2.00899 2.02258 2.03773 2.04720 2.06232 2.06398 2.07371 2.08526 2.10084 2.11568 2.13224 2.15926 2.17638 2.18041 2.20388 2.24268 2.27118 2.28412 2.28666 2.29931 2.30278 2.32832 2.33586 2.34705 2.35658 2.36207 2.37088 2.39912 2.42470 2.45057 2.46834 2.47712 2.47916 2.49043 2.50148 2.51266 2.53051 2.53838 2.56093 2.56613 2.58102 2.58989 2.59521 2.60940 2.63624 2.63969 2.64292 2.65158 2.65888 2.67815 2.68292 2.70072 2.71857 2.72400 2.73529 2.74870 2.76737 2.77762 2.79240 2.79948 2.80458 2.80923 2.81568 2.82233 2.83674 2.84411 2.84913 2.85575 2.86716 2.87349 2.87847 2.89103 2.90454 2.91706 2.93025 2.94276 2.95566 2.98494 3.00462 3.02291 3.04178 3.07158 3.07484 3.08624 3.11301 3.12390 3.13832 3.15853 3.16629 3.18364 3.20259 3.24415 3.27625 3.29565 3.30936 3.35354 3.40173 3.46429 3.48485 3.51505 3.56739 3.58714 3.59785 3.69584 3.79882 3.81341 3.82332 3.82893 3.82973 3.83114 3.84480 3.86043 3.96966 4.00683 4.07261 4.11346 4.14435 4.22963 4.24470 4.27888 4.82005 5.04326 5.05460 5.08217 5.09480 5.11986 5.16088 5.17421 5.21371 5.27076 5.46643 5.50439 5.58149 7.35558 9.77873 9.80278 9.87041 13.97949 14.03224 14.14207 23.52062 23.66982 23.85462 23.87644 23.89869 23.94808 23.97701 23.99871 24.01568 24.06510 24.14539 24.21740 25.88774 25.91359 26.03868 26.05961 26.12534 26.34830 26.54870 26.68172 26.84274 49.90343 49.90810 49.93720 49.95844 163.46164 215.77208 215.79891 215.88083 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.369470 0.414325 0.202741 0.592606 -0.088559 -0.146433 -0.233171 -0.318966 -0.052631 -0.476574 -0.078303 -0.161447 -1.000864 -0.079488 -0.625955 -0.515949 -0.133445 -0.588613 0.883867 -0.683936 0.209842 0.201599 0.209189 0.203374 0.189292 0.178738 0.196569 0.168722 0.161921 0.167937 0.174440 0.204902 0.194321 0.260480 -0.00000 3.0041 -1.2894 2.9646 4.4131 -151.9251 -148.6567 -142.9801 -12.0084 -21.7002 -7.8103 -4.0711 -0.8027 4.8739 -12.0084 -21.7002 -7.8103 -47.1111 -40.0042 22.9541 13.4039 27.5097 50.6494 14.4215 8.2259 15.7403 43.2066 -5352.3331 -2836.0651 -1472.0661 -90.5850 -223.0521 -59.2792 -5.4361 -98.1486 -27.1585 -1405.4226 -1077.2701 -761.6099 -97.5578 -49.4964 -52.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-04T00:00:00.000 0 Wavefunction Chlorfenvinphos CONF561 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2488.9874457 RMSD=6.688e-10 Dipole=-0.5552163,1.2745191,1.0401689 Quadrupole=1.4475127,4.7385374,-6.1860501,-0.0219079,18.6549752,-2.3720681 PG=C01 [X(C12H14Cl3O4P1)] 0 0.1886503858 -0.4288050481 2.1801001834 0 -3.8815635526 2.9000531907 0.9572524488 0 -1.0988714583 -3.4013510586 0.6521882752 0 2.1164196397 0.0239135775 -1.5148589279 0 0.8651183188 -0.9731474141 -1.8015313638 0 1.5445881166 1.3455852327 -0.8400542846 0 2.8380634931 -0.7072814291 -0.3102065957 0 2.8682003514 0.2183366093 -2.782033813 0 -0.9713541972 -0.3509059684 -0.3138017481 0 -0.0244398101 -1.3819513466 -0.7894254519 0 0.9462884767 2.4287488645 -1.6398374948 0 3.7762739602 -0.0330105553 0.6050383384 0 -0.9815531552 0.138019467 0.9979711153 0 -1.8707534688 0.2067503722 -1.2307813076 0 0.4315707199 3.4658950878 -0.6727950206 0 4.2366326404 -1.0636234779 1.6054095677 0 -1.8783471763 1.121644602 1.4028852335 0 -2.7698525387 1.1965371453 -0.8572071794 0 -2.7616666667 1.6363592641 0.4623481127 0 0.027188037 -2.6672763383 -0.455355916 0 1.7217924449 2.8261789621 -2.296345004 0 0.1410420488 2.0039847439 -2.2417344011 0 4.6033727064 0.3631665172 0.0128918298 0 3.2408997608 0.7886885632 1.082183006 0 -1.8610913839 -0.1485007799 -2.2539878313 0 -0.0210495625 4.2853391088 -1.2375733836 0 -0.3264888359 3.040195493 -0.0133110339 0 1.2461330853 3.8709553056 -0.0676307019 0 3.3894015607 -1.4605082365 2.169582944 0 4.7519585785 -1.8881246476 1.107527085 0 4.9309502405 -0.5935937035 2.3070832098 0 -1.8685817064 1.4910217827 2.4189518149 0 -3.4595734405 1.616137787 -1.5772814642 0 0.7602130136 -3.3451628906 -0.8699149801 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H14Cl3O4P)] 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1887,-.4288,2.1801;-3.8816,2.9001,.9573;-1.0989,-3.4014,.6522;2.1164,.0239,-1.5149;.8651,-.9731,-1.8015;1.5446,1.3456,-.8401;2.8381,-.7073,-.3102;2.8682,.2183,-2.782;-.9714,-.3509,-.3138;-.0244,-1.382,-.7894;.9463,2.4287,-1.6398;3.7763,-.033,.605;-.9816,.138,.998;-1.8708,.2067,-1.2308;.4316,3.4659,-.6728;4.2366,-1.0636,1.6054;-1.8783,1.1216,1.4029;-2.7699,1.1965,-.8572;-2.7617,1.6364,.4623;.0272,-2.6673,-.4554;1.7218,2.8262,-2.2963;.141,2.004,-2.2417;4.6034,.3632,.0129;3.2409,.7887,1.0822;-1.8611,-.1485,-2.254;-.021,4.2853,-1.2376;-.3265,3.0402,-.0133;1.2461,3.871,-.0676;3.3894,-1.4605,2.1696;4.752,-1.8881,1.1075;4.931,-.5936,2.3071;-1.8686,1.491,2.419;-3.4596,1.6161,-1.5773;.7602,-3.3452,-.8699; 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 Chlorfenvinphos CONF561 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 576 A 556 A 556 897 576 92 92 2328.2727959753 34 34 34 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 -0.0468194581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398453 0.000000 3.581656 6.895226 0.000000 4.192132 7.096430 5.173647 0.000000 4.075206 6.718896 3.971671 1.625444 0.000000 3.756110 5.923665 5.634543 1.590336 2.600507 0.000000 3.646720 7.731281 4.866587 1.583226 2.487418 2.483562 0.000000 5.676403 8.169038 6.374455 1.486172 2.528509 2.606516 2.639622 0.000000 2.751586 4.544627 3.202282 3.334273 2.444004 3.079771 3.826053 4.599825 0.000000 3.126016 6.021947 2.703817 2.661952 1.408117 3.147041 2.979724 3.859893 1.478485 0.000000 4.830275 5.502287 6.589850 2.677323 3.406704 1.473384 3.896334 3.143927 3.627975 4.023301 0.000000 3.938085 8.207886 5.925790 2.693013 3.892334 2.994869 1.473958 3.515684 4.846163 4.267270 4.371332 0.000000 1.757298 4.005065 3.558156 3.990585 3.533002 3.349320 4.124965 5.395877 1.399964 2.534002 3.990244 4.777088 0.000000 4.034748 4.010577 4.142436 4.001460 3.033630 3.621349 4.884247 4.986402 1.400268 2.475407 3.611140 5.942780 2.400570 0.000000 4.833913 4.645467 7.159393 3.923649 4.600772 2.400520 4.830950 4.575225 4.082284 4.870643 1.508568 5.006220 3.982855 4.029152 0.000000 4.137563 9.057370 5.902644 3.926081 4.794011 4.362532 2.398450 4.771340 5.595933 4.898296 5.792638 1.508256 5.389099 6.852590 6.339184 0.000000 2.698228 2.715548 4.650658 5.067189 4.709888 4.098465 5.340804 6.392122 2.436813 3.809356 4.352614 5.826193 1.391299 2.788062 3.890974 6.496875 0.000000 4.540893 2.725827 5.119671 5.067860 4.337314 4.317048 5.947475 6.037340 2.434023 3.767026 3.992563 6.819217 2.785707 1.388386 3.928499 7.762966 2.430722 0.000000 3.989981 1.759552 5.308432 5.505003 5.008817 4.508285 6.119352 6.650730 2.785112 4.262575 4.335435 6.749209 2.387618 2.388346 3.851301 7.587667 1.389170 1.390948 0.000000 3.461568 6.947587 1.741703 3.567904 2.320428 4.307384 3.429821 4.670283 2.526400 1.329033 5.311988 4.703131 3.316535 3.530368 6.150333 4.953573 4.630340 4.786854 5.209719 0.000000 5.743170 6.479888 7.445275 2.935838 3.926017 2.084308 4.204301 2.889807 4.612742 4.798801 1.091036 4.562224 5.038531 4.572004 2.170213 6.056292 5.436060 4.990163 5.396987 6.036470 0.000000 5.047113 5.217069 6.255384 2.889835 3.095381 2.090009 4.284354 3.304218 3.240349 3.687974 1.091387 5.046620 3.903555 2.880868 2.164061 6.401922 4.259074 3.322980 3.984084 5.002478 1.782627 0.000000 4.981344 8.906276 6.862644 2.938375 4.364907 3.323978 2.089633 3.292933 5.629761 5.010569 4.513581 1.091644 5.675603 6.594354 5.244142 2.169410 6.672336 7.471013 7.487779 5.508567 4.438751 5.261941 0.000000 3.464670 7.429869 6.047722 2.931546 4.130885 2.623472 2.083015 3.923822 4.581543 4.344771 3.919749 1.090634 4.273122 5.640696 4.259074 2.167097 5.140078 6.329038 6.093730 4.963433 4.227707 4.704731 1.783476 0.000000 4.892969 4.867037 4.428078 4.049276 2.883917 3.978713 5.115914 4.772798 2.144043 2.653231 3.860153 6.321966 3.380964 1.083166 4.562930 7.274245 3.871213 2.141488 3.372720 3.625590 4.656992 2.939708 6.869486 6.167550 0.000000 5.826459 4.651865 7.988623 4.775501 5.362371 3.354310 5.827589 5.222416 4.821950 5.684983 2.131780 6.038462 4.808377 4.478430 1.093311 7.404175 4.520015 4.152264 4.173465 6.996646 2.507517 2.497837 6.191315 5.314899 4.906912 0.000000 4.136470 3.687843 6.521732 4.161779 4.552426 2.656339 4.913870 5.082790 3.464926 4.499886 2.153931 5.163295 3.142360 3.448971 1.091235 6.346941 2.845121 3.175100 2.850807 5.735480 3.074655 2.501637 5.609876 4.358400 4.188487 1.772708 0.000000 4.965733 5.318487 7.674870 4.201381 5.159158 2.657670 4.853178 4.831222 4.775140 5.452373 2.154461 4.700537 4.475813 4.949172 1.092616 6.007680 4.414012 4.889180 4.619173 6.662179 2.506986 3.071406 4.856143 3.847276 5.530916 1.773762 1.779397 0.000000 3.362935 8.564530 5.119956 4.171223 4.730674 4.509480 2.649657 5.254396 5.139514 4.518431 5.967144 2.152956 4.799293 6.481625 6.410720 1.092524 5.916461 7.359196 7.095131 4.432953 6.411015 6.481842 3.074221 2.502674 6.989780 7.500310 6.231308 6.166298 0.000000 4.909563 9.873547 6.060479 4.180773 4.940378 4.953502 2.658450 4.807745 6.094221 5.164167 6.377032 2.155436 6.081975 7.329154 7.106393 1.092360 7.287448 8.363789 8.324230 5.037176 6.556898 6.901204 2.507711 3.073966 7.619613 8.148175 7.164862 6.843889 1.779713 0.000000 4.746861 9.575386 6.854264 4.786454 5.792734 5.013216 3.353104 5.550971 6.462595 5.896250 6.371049 2.131780 6.099732 7.708451 6.753039 1.093321 7.079982 8.515848 8.219008 5.998176 6.571536 7.098054 2.507192 2.503469 8.193492 7.803261 6.799215 6.256943 1.773928 1.773917 0.000000 2.824002 2.859026 5.258252 5.788567 5.599797 4.721441 5.867994 7.148922 3.415502 4.684925 5.027584 6.121875 2.153281 3.869097 4.330095 6.667961 1.081169 3.410605 2.155695 5.398799 6.075151 5.101344 6.996240 5.327947 4.952217 4.959008 3.270152 4.642050 6.034907 7.547849 7.112789 0.000000 5.622210 2.872347 5.976508 5.799205 5.045557 5.065406 6.831104 6.591358 3.414217 4.627029 4.480610 7.735612 3.867473 2.151926 4.402352 8.748842 3.409720 1.081798 2.155823 5.635943 5.369153 3.681896 8.313224 7.256291 2.475283 4.366175 3.780233 5.432027 8.391257 9.322945 9.506424 4.303114 0.000000 4.258453 7.992957 2.403362 3.688621 2.550563 4.755970 3.404285 4.560519 3.503307 2.115741 5.827990 4.716192 4.319179 4.434895 6.821831 4.839230 5.663920 5.752266 6.244528 1.081071 6.406621 5.556855 5.413033 5.201271 4.359535 7.679199 6.533567 7.276822 4.438818 4.686925 5.921106 6.412167 6.551448 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.009,1.305,1.9064;4.892,-.6003,.6142;-.3111,3.7248,-.7147;-2.0395,-1.1508,-.8041;-1.3819,.0309,-1.7059;-.8736,-1.831,.0369;-2.8273,-.3183,.2881;-2.8065,-2.058,-1.6969;.7327,.6976,-.6779;-.6179,1.0735,-1.1473;.0094,-2.8551,-.5481;-3.2538,-.8765,1.5839;1.1318,.7779,.6616;1.6462,.1846,-1.6069;1.0442,-3.2005,.4937;-3.9631,.2264,2.3292;2.4076,.3985,1.0666;2.9223,-.2111,-1.2294;3.2852,-.0921,.108;-1.1622,2.2849,-1.2001;-.6078,-3.7138,-.8166;.4662,-2.4387,-1.4476;-3.9087,-1.7277,1.3884;-2.3599,-1.2151,2.1092;1.3444,.0991,-2.6437;1.7179,-3.9601,.088;1.6342,-2.3224,.7616;.5712,-3.602,1.3931;-3.2943,1.0746,2.4932;-4.843,.5665,1.7785;-4.2876,-.1527,3.302;2.697,.4625,2.1064;3.6171,-.604,-1.9597;-2.1633,2.4551,-1.571; 0.3082437 0.1937057 0.1584217 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= 556 RedAO= T EigKep= 1.22D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 6.19D-07 NBFU= 555 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= 570 568 569 570 570 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2488.98744567226 -2488.98744567230 -0.000000000043 -2488.98744567 2 2.482095272067e+03 -1.054050764011e+04 3.241185241913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903222 LenY= 1414570870 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 4.8034 258.12 0.0939 0.000 90 93 0.17936 90 94 0.11320 91 93 -0.27698 92 93 0.50265 92 94 -0.34376 -2488.81092392 2 Singlet-A 4.8492 255.68 0.1083 0.000 91 93 0.40259 92 93 0.44993 92 94 0.33945 3 Singlet-A 5.3270 232.75 0.0700 0.000 90 93 -0.23157 90 94 0.23217 91 93 -0.40356 92 93 0.10838 92 94 0.42523 92 95 -0.11266 92 96 0.10526 4 Singlet-A 5.4264 228.48 0.0267 0.000 90 93 0.49620 90 94 0.21882 91 94 0.35478 92 94 0.17442 92 95 0.17807 5 Singlet-A 5.7019 217.44 0.0276 0.000 91 94 -0.18639 91 95 -0.10918 91 96 -0.12516 92 95 0.46498 92 96 0.43595 6 Singlet-A 5.8466 212.06 0.1631 0.000 90 93 -0.29817 90 94 0.39599 91 93 0.22180 91 94 0.21114 91 95 -0.31345 92 94 -0.14556 92 95 0.10237 7 Singlet-A 5.8788 210.90 0.2436 0.000 90 94 -0.23743 90 96 -0.13479 91 94 0.43507 91 95 0.10765 92 95 -0.18849 92 96 0.39637 8 Singlet-A 5.9773 207.43 0.0166 0.000 90 93 -0.10890 90 97 0.11338 91 95 0.16923 91 96 0.16427 91 97 0.12340 92 95 0.14645 92 96 -0.12486 92 97 0.46065 92 98 -0.29949 92 101 0.10058 9 Singlet-A 6.0140 206.16 0.0043 0.000 90 94 0.10013 90 95 -0.16070 90 96 -0.12355 91 95 0.31825 91 96 0.47625 92 95 0.15743 92 97 -0.22387 92 98 0.11682 10 Singlet-A 6.2150 199.49 0.2559 0.000 90 93 0.12021 90 94 0.34783 90 95 0.13320 91 93 0.15263 91 94 -0.22440 91 95 0.27227 91 96 -0.10307 92 95 -0.23606 92 96 0.23429 PT23318.100S Wed Sep 4 23:32:49 2024 -101.56879 -101.56619 -101.56530 -77.21563 -19.18455 -19.16662 -19.16589 -19.10924 -10.26759 -10.25989 -10.25590 -10.23988 -10.23442 -10.23286 -10.21686 -10.20388 -10.20153 -10.19747 -10.16128 -10.15976 -9.48314 -9.48081 -9.48027 -7.24775 -7.24534 -7.24489 -7.23809 -7.23753 -7.23574 -7.23527 -7.23511 -7.23460 -6.69534 -4.85814 -4.85744 -4.85576 -1.12369 -1.06678 -1.04870 -0.99383 -0.92312 -0.89229 -0.88213 -0.84337 -0.79504 -0.77815 -0.76575 -0.76299 -0.73853 -0.66097 -0.64109 -0.63627 -0.63190 -0.60969 -0.57543 -0.55707 -0.53938 -0.51825 -0.50953 -0.50128 -0.48885 -0.48534 -0.46793 -0.46576 -0.45530 -0.44956 -0.43990 -0.43285 -0.42302 -0.42241 -0.40546 -0.39594 -0.39105 -0.38908 -0.38763 -0.38180 -0.37626 -0.37326 -0.36913 -0.36126 -0.35414 -0.34075 -0.33653 -0.33486 -0.33206 -0.32772 -0.32482 -0.32008 -0.31122 -0.27918 -0.26873 -0.25481 -0.05423 -0.03991 -0.01447 -0.01063 -0.00109 0.00222 0.01075 0.01686 0.01951 0.02421 0.03240 0.03516 0.03990 0.04345 0.04525 0.05154 0.05642 0.06174 0.06330 0.06655 0.07033 0.07093 0.07817 0.08111 0.08183 0.08753 0.08981 0.09149 0.09340 0.10238 0.10636 0.10678 0.10938 0.11120 0.11222 0.11617 0.11799 0.11929 0.12391 0.12558 0.13244 0.13539 0.13848 0.14264 0.14444 0.14828 0.14972 0.15126 0.15444 0.16096 0.16365 0.16649 0.17354 0.17777 0.17966 0.18406 0.18710 0.19118 0.19307 0.19552 0.19867 0.20133 0.20503 0.20852 0.21268 0.21497 0.21612 0.21968 0.22142 0.22662 0.23227 0.23788 0.23959 0.24121 0.24552 0.24960 0.25120 0.25234 0.25454 0.25650 0.26013 0.26444 0.27063 0.27355 0.27572 0.28107 0.28322 0.28818 0.29271 0.29366 0.30307 0.30384 0.30944 0.31280 0.31475 0.31602 0.32517 0.32738 0.33285 0.33794 0.34270 0.35069 0.35293 0.35551 0.36010 0.37090 0.37280 0.38223 0.38483 0.39154 0.40420 0.41334 0.41696 0.42548 0.43289 0.44039 0.44662 0.45425 0.46210 0.46513 0.47025 0.47945 0.48081 0.48608 0.49475 0.49965 0.50310 0.50853 0.51437 0.52022 0.52236 0.53851 0.54627 0.55064 0.55609 0.56274 0.57014 0.57629 0.57983 0.59107 0.59440 0.60088 0.60925 0.61581 0.61891 0.62214 0.63272 0.63701 0.64547 0.64804 0.65308 0.66026 0.67129 0.67450 0.67765 0.68496 0.69204 0.69275 0.70436 0.70636 0.71596 0.71851 0.72289 0.72798 0.72874 0.73634 0.75062 0.75629 0.75953 0.77498 0.78716 0.79081 0.79952 0.80486 0.81593 0.82862 0.84093 0.84611 0.85119 0.85981 0.86325 0.87648 0.88088 0.88908 0.89440 0.89733 0.90352 0.91371 0.91540 0.92463 0.93374 0.93848 0.94588 0.94694 0.96394 0.96507 0.97172 0.97535 0.98299 0.99276 1.00503 1.00824 1.02053 1.02612 1.03115 1.03569 1.04990 1.05951 1.06093 1.08394 1.08616 1.09896 1.11910 1.13366 1.14518 1.15580 1.16935 1.18396 1.18690 1.18924 1.19923 1.21471 1.22758 1.23300 1.23675 1.24932 1.26079 1.26471 1.27364 1.28661 1.29786 1.31711 1.31980 1.32403 1.34210 1.34282 1.36710 1.38076 1.39433 1.41239 1.44709 1.46887 1.48856 1.49273 1.50472 1.52187 1.52694 1.54224 1.55147 1.55540 1.55878 1.56426 1.57369 1.57472 1.58703 1.59431 1.59614 1.60796 1.61478 1.62430 1.62490 1.63741 1.64683 1.65768 1.66803 1.68489 1.68834 1.69460 1.70574 1.70925 1.71871 1.74223 1.74971 1.75847 1.77558 1.78014 1.79470 1.81254 1.81960 1.83365 1.83800 1.84991 1.86523 1.87612 1.88505 1.88992 1.90246 1.91133 1.93243 1.95031 1.95598 1.95995 1.98004 1.99574 2.00899 2.02258 2.03773 2.04720 2.06232 2.06398 2.07371 2.08526 2.10084 2.11568 2.13224 2.15926 2.17638 2.18041 2.20388 2.24268 2.27118 2.28412 2.28666 2.29931 2.30278 2.32832 2.33586 2.34705 2.35658 2.36207 2.37088 2.39912 2.42470 2.45057 2.46834 2.47712 2.47916 2.49043 2.50148 2.51266 2.53051 2.53838 2.56093 2.56613 2.58102 2.58989 2.59521 2.60940 2.63624 2.63969 2.64292 2.65158 2.65888 2.67815 2.68292 2.70072 2.71857 2.72400 2.73529 2.74870 2.76737 2.77762 2.79240 2.79948 2.80458 2.80923 2.81568 2.82233 2.83674 2.84411 2.84913 2.85575 2.86716 2.87349 2.87847 2.89103 2.90454 2.91706 2.93025 2.94276 2.95566 2.98494 3.00462 3.02291 3.04178 3.07158 3.07484 3.08624 3.11301 3.12390 3.13832 3.15853 3.16629 3.18364 3.20259 3.24415 3.27625 3.29565 3.30936 3.35354 3.40173 3.46429 3.48485 3.51505 3.56739 3.58714 3.59785 3.69584 3.79882 3.81341 3.82332 3.82893 3.82973 3.83114 3.84480 3.86043 3.96966 4.00683 4.07261 4.11346 4.14435 4.22963 4.24470 4.27888 4.82005 5.04326 5.05460 5.08217 5.09480 5.11986 5.16088 5.17421 5.21371 5.27076 5.46643 5.50439 5.58149 7.35558 9.77873 9.80278 9.87041 13.97949 14.03224 14.14207 23.52062 23.66982 23.85462 23.87644 23.89869 23.94808 23.97701 23.99871 24.01568 24.06510 24.14539 24.21740 25.88774 25.91359 26.03868 26.05961 26.12534 26.34830 26.54870 26.68172 26.84274 49.90343 49.90810 49.93720 49.95844 163.46164 215.77208 215.79891 215.88083 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H 0.369470 0.414325 0.202741 0.592606 -0.088559 -0.146433 -0.233171 -0.318966 -0.052631 -0.476574 -0.078303 -0.161447 -1.000864 -0.079488 -0.625955 -0.515949 -0.133445 -0.588613 0.883867 -0.683936 0.209842 0.201599 0.209189 0.203374 0.189292 0.178738 0.196569 0.168722 0.161921 0.167937 0.174440 0.204902 0.194321 0.260480 -0.00000 3.0041 -1.2894 2.9646 4.4131 -151.9251 -148.6567 -142.9801 -12.0084 -21.7002 -7.8103 -4.0711 -0.8027 4.8739 -12.0084 -21.7002 -7.8103 -47.1111 -40.0042 22.9541 13.4039 27.5097 50.6494 14.4215 8.2259 15.7403 43.2066 -5352.3331 -2836.0651 -1472.0661 -90.5850 -223.0521 -59.2792 -5.4361 -98.1486 -27.1585 -1405.4226 -1077.2701 -761.6099 -97.5578 -49.4964 -52.3154 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-04T00:00:00.000 0 Electronic spectrum Chlorfenvinphos CONF561 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2488.9874457 RMSD=6.852e-10 PG=C01 [X(C12H14Cl3O4P1)] 0 0.1886503858 -0.4288050481 2.1801001834 0 -3.8815635526 2.9000531907 0.9572524488 0 -1.0988714583 -3.4013510586 0.6521882752 0 2.1164196397 0.0239135775 -1.5148589279 0 0.8651183188 -0.9731474141 -1.8015313638 0 1.5445881166 1.3455852327 -0.8400542846 0 2.8380634931 -0.7072814291 -0.3102065957 0 2.8682003514 0.2183366093 -2.782033813 0 -0.9713541972 -0.3509059684 -0.3138017481 0 -0.0244398101 -1.3819513466 -0.7894254519 0 0.9462884767 2.4287488645 -1.6398374948 0 3.7762739602 -0.0330105553 0.6050383384 0 -0.9815531552 0.138019467 0.9979711153 0 -1.8707534688 0.2067503722 -1.2307813076 0 0.4315707199 3.4658950878 -0.6727950206 0 4.2366326404 -1.0636234779 1.6054095677 0 -1.8783471763 1.121644602 1.4028852335 0 -2.7698525387 1.1965371453 -0.8572071794 0 -2.7616666667 1.6363592641 0.4623481127 0 0.027188037 -2.6672763383 -0.455355916 0 1.7217924449 2.8261789621 -2.296345004 0 0.1410420488 2.0039847439 -2.2417344011 0 4.6033727064 0.3631665172 0.0128918298 0 3.2408997608 0.7886885632 1.082183006 0 -1.8610913839 -0.1485007799 -2.2539878313 0 -0.0210495625 4.2853391088 -1.2375733836 0 -0.3264888359 3.040195493 -0.0133110339 0 1.2461330853 3.8709553056 -0.0676307019 0 3.3894015607 -1.4605082365 2.169582944 0 4.7519585785 -1.8881246476 1.107527085 0 4.9309502405 -0.5935937035 2.3070832098 0 -1.8685817064 1.4910217827 2.4189518149 0 -3.4595734405 1.616137787 -1.5772814642 0 0.7602130136 -3.3451628906 -0.8699149801 Gaussian 16 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H14Cl3O4P)] 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1887,-.4288,2.1801;-3.8816,2.9001,.9573;-1.0989,-3.4014,.6522;2.1164,.0239,-1.5149;.8651,-.9731,-1.8015;1.5446,1.3456,-.8401;2.8381,-.7073,-.3102;2.8682,.2183,-2.782;-.9714,-.3509,-.3138;-.0244,-1.382,-.7894;.9463,2.4287,-1.6398;3.7763,-.033,.605;-.9816,.138,.998;-1.8708,.2067,-1.2308;.4316,3.4659,-.6728;4.2366,-1.0636,1.6054;-1.8783,1.1216,1.4029;-2.7699,1.1965,-.8572;-2.7617,1.6364,.4623;.0272,-2.6673,-.4554;1.7218,2.8262,-2.2963;.141,2.004,-2.2417;4.6034,.3632,.0129;3.2409,.7887,1.0822;-1.8611,-.1485,-2.254;-.021,4.2853,-1.2376;-.3265,3.0402,-.0133;1.2461,3.871,-.0676;3.3894,-1.4605,2.1696;4.752,-1.8881,1.1075;4.931,-.5936,2.3071;-1.8686,1.491,2.419;-3.4596,1.6161,-1.5773;.7602,-3.3452,-.8699; 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 Chlorfenvinphos CONF561 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1058 A 938 A 938 1379 1058 92 92 2328.2727959753 34 34 34 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 -0.0468194581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398453 0.000000 3.581656 6.895226 0.000000 4.192132 7.096430 5.173647 0.000000 4.075206 6.718896 3.971671 1.625444 0.000000 3.756110 5.923665 5.634543 1.590336 2.600507 0.000000 3.646720 7.731281 4.866587 1.583226 2.487418 2.483562 0.000000 5.676403 8.169038 6.374455 1.486172 2.528509 2.606516 2.639622 0.000000 2.751586 4.544627 3.202282 3.334273 2.444004 3.079771 3.826053 4.599825 0.000000 3.126016 6.021947 2.703817 2.661952 1.408117 3.147041 2.979724 3.859893 1.478485 0.000000 4.830275 5.502287 6.589850 2.677323 3.406704 1.473384 3.896334 3.143927 3.627975 4.023301 0.000000 3.938085 8.207886 5.925790 2.693013 3.892334 2.994869 1.473958 3.515684 4.846163 4.267270 4.371332 0.000000 1.757298 4.005065 3.558156 3.990585 3.533002 3.349320 4.124965 5.395877 1.399964 2.534002 3.990244 4.777088 0.000000 4.034748 4.010577 4.142436 4.001460 3.033630 3.621349 4.884247 4.986402 1.400268 2.475407 3.611140 5.942780 2.400570 0.000000 4.833913 4.645467 7.159393 3.923649 4.600772 2.400520 4.830950 4.575225 4.082284 4.870643 1.508568 5.006220 3.982855 4.029152 0.000000 4.137563 9.057370 5.902644 3.926081 4.794011 4.362532 2.398450 4.771340 5.595933 4.898296 5.792638 1.508256 5.389099 6.852590 6.339184 0.000000 2.698228 2.715548 4.650658 5.067189 4.709888 4.098465 5.340804 6.392122 2.436813 3.809356 4.352614 5.826193 1.391299 2.788062 3.890974 6.496875 0.000000 4.540893 2.725827 5.119671 5.067860 4.337314 4.317048 5.947475 6.037340 2.434023 3.767026 3.992563 6.819217 2.785707 1.388386 3.928499 7.762966 2.430722 0.000000 3.989981 1.759552 5.308432 5.505003 5.008817 4.508285 6.119352 6.650730 2.785112 4.262575 4.335435 6.749209 2.387618 2.388346 3.851301 7.587667 1.389170 1.390948 0.000000 3.461568 6.947587 1.741703 3.567904 2.320428 4.307384 3.429821 4.670283 2.526400 1.329033 5.311988 4.703131 3.316535 3.530368 6.150333 4.953573 4.630340 4.786854 5.209719 0.000000 5.743170 6.479888 7.445275 2.935838 3.926017 2.084308 4.204301 2.889807 4.612742 4.798801 1.091036 4.562224 5.038531 4.572004 2.170213 6.056292 5.436060 4.990163 5.396987 6.036470 0.000000 5.047113 5.217069 6.255384 2.889835 3.095381 2.090009 4.284354 3.304218 3.240349 3.687974 1.091387 5.046620 3.903555 2.880868 2.164061 6.401922 4.259074 3.322980 3.984084 5.002478 1.782627 0.000000 4.981344 8.906276 6.862644 2.938375 4.364907 3.323978 2.089633 3.292933 5.629761 5.010569 4.513581 1.091644 5.675603 6.594354 5.244142 2.169410 6.672336 7.471013 7.487779 5.508567 4.438751 5.261941 0.000000 3.464670 7.429869 6.047722 2.931546 4.130885 2.623472 2.083015 3.923822 4.581543 4.344771 3.919749 1.090634 4.273122 5.640696 4.259074 2.167097 5.140078 6.329038 6.093730 4.963433 4.227707 4.704731 1.783476 0.000000 4.892969 4.867037 4.428078 4.049276 2.883917 3.978713 5.115914 4.772798 2.144043 2.653231 3.860153 6.321966 3.380964 1.083166 4.562930 7.274245 3.871213 2.141488 3.372720 3.625590 4.656992 2.939708 6.869486 6.167550 0.000000 5.826459 4.651865 7.988623 4.775501 5.362371 3.354310 5.827589 5.222416 4.821950 5.684983 2.131780 6.038462 4.808377 4.478430 1.093311 7.404175 4.520015 4.152264 4.173465 6.996646 2.507517 2.497837 6.191315 5.314899 4.906912 0.000000 4.136470 3.687843 6.521732 4.161779 4.552426 2.656339 4.913870 5.082790 3.464926 4.499886 2.153931 5.163295 3.142360 3.448971 1.091235 6.346941 2.845121 3.175100 2.850807 5.735480 3.074655 2.501637 5.609876 4.358400 4.188487 1.772708 0.000000 4.965733 5.318487 7.674870 4.201381 5.159158 2.657670 4.853178 4.831222 4.775140 5.452373 2.154461 4.700537 4.475813 4.949172 1.092616 6.007680 4.414012 4.889180 4.619173 6.662179 2.506986 3.071406 4.856143 3.847276 5.530916 1.773762 1.779397 0.000000 3.362935 8.564530 5.119956 4.171223 4.730674 4.509480 2.649657 5.254396 5.139514 4.518431 5.967144 2.152956 4.799293 6.481625 6.410720 1.092524 5.916461 7.359196 7.095131 4.432953 6.411015 6.481842 3.074221 2.502674 6.989780 7.500310 6.231308 6.166298 0.000000 4.909563 9.873547 6.060479 4.180773 4.940378 4.953502 2.658450 4.807745 6.094221 5.164167 6.377032 2.155436 6.081975 7.329154 7.106393 1.092360 7.287448 8.363789 8.324230 5.037176 6.556898 6.901204 2.507711 3.073966 7.619613 8.148175 7.164862 6.843889 1.779713 0.000000 4.746861 9.575386 6.854264 4.786454 5.792734 5.013216 3.353104 5.550971 6.462595 5.896250 6.371049 2.131780 6.099732 7.708451 6.753039 1.093321 7.079982 8.515848 8.219008 5.998176 6.571536 7.098054 2.507192 2.503469 8.193492 7.803261 6.799215 6.256943 1.773928 1.773917 0.000000 2.824002 2.859026 5.258252 5.788567 5.599797 4.721441 5.867994 7.148922 3.415502 4.684925 5.027584 6.121875 2.153281 3.869097 4.330095 6.667961 1.081169 3.410605 2.155695 5.398799 6.075151 5.101344 6.996240 5.327947 4.952217 4.959008 3.270152 4.642050 6.034907 7.547849 7.112789 0.000000 5.622210 2.872347 5.976508 5.799205 5.045557 5.065406 6.831104 6.591358 3.414217 4.627029 4.480610 7.735612 3.867473 2.151926 4.402352 8.748842 3.409720 1.081798 2.155823 5.635943 5.369153 3.681896 8.313224 7.256291 2.475283 4.366175 3.780233 5.432027 8.391257 9.322945 9.506424 4.303114 0.000000 4.258453 7.992957 2.403362 3.688621 2.550563 4.755970 3.404285 4.560519 3.503307 2.115741 5.827990 4.716192 4.319179 4.434895 6.821831 4.839230 5.663920 5.752266 6.244528 1.081071 6.406621 5.556855 5.413033 5.201271 4.359535 7.679199 6.533567 7.276822 4.438818 4.686925 5.921106 6.412167 6.551448 0.000000 C12H14Cl3O4P 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 0 345.45876099999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;1;2;3;5;6;7;8;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.009,1.305,1.9064;4.892,-.6003,.6142;-.3111,3.7248,-.7147;-2.0395,-1.1508,-.8041;-1.3819,.0309,-1.7059;-.8736,-1.831,.0369;-2.8273,-.3183,.2881;-2.8065,-2.058,-1.6969;.7327,.6976,-.6779;-.6179,1.0735,-1.1473;.0094,-2.8551,-.5481;-3.2538,-.8765,1.5839;1.1318,.7779,.6616;1.6462,.1846,-1.6069;1.0442,-3.2005,.4937;-3.9631,.2264,2.3292;2.4076,.3985,1.0666;2.9223,-.2111,-1.2294;3.2852,-.0921,.108;-1.1622,2.2849,-1.2001;-.6078,-3.7138,-.8166;.4662,-2.4387,-1.4476;-3.9087,-1.7277,1.3884;-2.3599,-1.2151,2.1092;1.3444,.0991,-2.6437;1.7179,-3.9601,.088;1.6342,-2.3224,.7616;.5712,-3.602,1.3931;-3.2943,1.0746,2.4932;-4.843,.5665,1.7785;-4.2876,-.1527,3.302;2.697,.4625,2.1064;3.6171,-.604,-1.9597;-2.1633,2.4551,-1.571; 0.3082437 0.1937057 0.1584217 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= 938 RedAO= T EigKep= 1.17D-06 NBF= 938 NBsUse= 935 1.00D-06 EigRej= 6.89D-07 NBFU= 935 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= 1035 1034 1035 1035 1035 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2488.99134520306 -2489.09375767194 -0.102412468877 -2489.09325443320 0.000503238741 -2489.09558435578 -0.002329922583 -2489.09565748570 -0.000073129921 -2489.09566535927 -0.000007873570 -2489.09566690842 -0.000001549142 -2489.09566697045 -0.000000062035 -2489.09566698507 -0.000000014619 -2489.09566698586 -0.000000000789 -2489.09566698632 -0.000000000460 -2489.09566698627 0.000000000046 -2489.09566698636 -0.000000000088 -2489.09566699 13 2.481739595529e+03 -1.054097015331e+04 3.241895210334e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413320842 LenY= 1412200420 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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1.94584 1.95103 1.96263 1.96598 1.97370 1.99091 1.99469 2.01343 2.01521 2.02523 2.03413 2.04534 2.05671 2.06068 2.07000 2.07701 2.08073 2.08683 2.09708 2.10154 2.11033 2.11731 2.12063 2.13045 2.14044 2.14488 2.15732 2.16308 2.17066 2.17911 2.19118 2.19457 2.20412 2.20994 2.21396 2.22384 2.23268 2.23666 2.24669 2.24727 2.25174 2.26562 2.27126 2.28812 2.28939 2.29426 2.30497 2.31130 2.32411 2.33887 2.34812 2.35891 2.36423 2.38435 2.38593 2.39123 2.39641 2.40702 2.42142 2.43397 2.46375 2.47368 2.48301 2.49377 2.50572 2.51807 2.52458 2.54154 2.56714 2.57818 2.60658 2.61321 2.65179 2.66418 2.67045 2.67559 2.68846 2.70037 2.71526 2.73069 2.73938 2.77038 2.79219 2.80009 2.80841 2.81520 2.82258 2.82985 2.84522 2.86194 2.86874 2.88169 2.89059 2.89770 2.90931 2.91438 2.92030 2.93250 2.94340 2.95440 2.96468 2.96927 2.97682 2.98411 2.99262 2.99777 3.00979 3.02168 3.02735 3.05508 3.06186 3.06742 3.07906 3.08962 3.09498 3.10828 3.11555 3.13306 3.15247 3.15290 3.16336 3.17568 3.17859 3.19375 3.20520 3.21102 3.22234 3.22576 3.22666 3.23982 3.24272 3.24872 3.26178 3.26991 3.27728 3.28495 3.29852 3.30756 3.32087 3.32583 3.33045 3.35002 3.35605 3.36803 3.36857 3.37207 3.38621 3.38800 3.39355 3.40797 3.41037 3.42908 3.43896 3.45515 3.45772 3.47676 3.49252 3.50993 3.52242 3.52570 3.54288 3.56610 3.57979 3.58808 3.59569 3.60642 3.61120 3.61825 3.61929 3.63597 3.64246 3.64795 3.66574 3.67381 3.67764 3.69212 3.69494 3.70589 3.71046 3.71718 3.72749 3.74909 3.75624 3.75960 3.78289 3.79998 3.81120 3.83188 3.84774 3.86096 3.86597 3.87315 3.89306 3.90440 3.91295 3.92938 3.94645 3.95212 3.97720 3.98791 4.01408 4.01917 4.10173 4.11583 4.12217 4.14415 4.15962 4.16972 4.18629 4.22036 4.22607 4.24570 4.25775 4.26274 4.26920 4.28197 4.28322 4.30824 4.31189 4.31600 4.32184 4.33321 4.34657 4.35073 4.35786 4.36345 4.36565 4.37411 4.39385 4.39829 4.40367 4.42296 4.43012 4.44851 4.45348 4.45953 4.48234 4.50023 4.51202 4.52327 4.54404 4.55716 4.56529 4.57727 4.58497 4.58761 4.61328 4.61740 4.63235 4.65203 4.66887 4.68458 4.68869 4.70180 4.70975 4.73956 4.75541 4.76960 4.81811 4.83995 4.88094 4.92954 4.99189 5.04472 5.05661 5.06728 5.07102 5.11823 5.13734 5.14153 5.15239 5.16342 5.16944 5.18823 5.18963 5.20107 5.21488 5.21647 5.23801 5.24583 5.25220 5.25713 5.26461 5.27611 5.28296 5.28602 5.31137 5.31919 5.32918 5.34442 5.35381 5.39118 5.40704 5.42401 5.42903 5.45094 5.46339 5.48806 5.50505 5.51699 5.52580 5.55863 5.56909 5.58023 5.60037 5.60156 5.61033 5.66473 5.70128 5.74704 5.75287 5.76693 5.77184 5.78077 5.78556 5.80270 5.81347 5.82811 5.83743 5.84656 5.85115 5.86706 5.89263 5.92302 5.92952 5.93842 5.97291 6.00899 6.07829 6.13702 6.21070 6.28489 6.31211 6.40047 6.48726 6.53507 6.55303 6.62414 7.10489 7.12795 7.13370 7.16444 7.18176 7.20060 7.21543 7.21959 7.22926 7.23300 7.26089 7.27336 7.28821 7.30944 7.31603 7.37784 7.40491 7.41848 7.42474 7.42865 7.43152 7.44027 7.45268 7.45870 7.48872 7.51403 7.57817 7.60943 7.62122 7.62617 7.68289 7.75808 7.77151 7.82223 7.84148 7.85242 7.88555 7.89757 7.90481 7.93324 7.94640 7.96491 7.97363 7.98282 8.02367 8.15733 8.21935 8.23479 8.24532 8.25608 8.27509 8.28809 8.31013 8.38692 8.39533 8.41492 8.42303 8.49523 8.54100 8.64132 9.34809 10.03387 10.05007 10.13483 14.22174 14.25041 14.25688 14.37628 14.39369 14.40706 14.42085 14.42873 14.44049 14.44439 14.48720 14.49463 14.51883 14.52622 14.53493 14.59083 14.67078 14.80349 14.87802 14.90844 14.91793 15.01151 15.18268 24.00400 24.22307 24.23502 24.25587 24.52241 24.53272 24.91267 24.97428 25.33862 25.39449 25.72842 25.78076 26.08720 26.10892 26.35732 26.61849 27.05564 27.31761 27.96569 28.21668 28.54539 50.15978 50.18702 50.20215 50.24183 164.66753 216.04166 216.06332 216.16889 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 Cl Cl Cl P O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.735586 -0.500678 -0.362176 0.817142 -0.640060 -0.419273 -0.483553 -0.475992 1.459068 0.645534 0.084770 0.128761 0.866107 -0.794463 -0.699269 -0.554788 -0.995451 -0.701554 1.393062 -0.592904 0.175196 0.198547 0.189337 0.193466 0.165713 0.166798 0.259897 0.165081 0.178241 0.162781 0.164702 0.170724 0.173528 0.197289 -0.00000 2.9198 -1.1539 2.8885 4.2662 -151.3802 -148.3789 -142.2253 -12.0489 -21.2646 -7.8147 -4.0521 -1.0507 5.1028 -12.0489 -21.2646 -7.8147 -48.7066 -39.6964 20.4241 13.0462 28.5044 49.0658 13.3901 8.0470 15.7160 42.4362 -5338.6669 -2834.3923 -1467.6139 -86.9503 -217.7867 -56.6174 -4.5950 -91.2439 -26.1063 -1401.1210 -1075.2635 -759.2807 -94.5679 -47.4324 -50.6364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Chlorfenvinphos CONF561 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2489.095667 RMSD=3.733e-09 Dipole=-0.5524333,1.2060441,1.0283263 Quadrupole=1.2696136,4.7228461,-5.9924598,-0.1316743,18.4807115,-2.126468 PG=C01 [X(C12H14Cl3O4P1)] 0 0.1886503858 -0.4288050481 2.1801001834 0 -3.8815635526 2.9000531907 0.9572524488 0 -1.0988714583 -3.4013510586 0.6521882752 0 2.1164196397 0.0239135775 -1.5148589279 0 0.8651183188 -0.9731474141 -1.8015313638 0 1.5445881166 1.3455852327 -0.8400542846 0 2.8380634931 -0.7072814291 -0.3102065957 0 2.8682003514 0.2183366093 -2.782033813 0 -0.9713541972 -0.3509059684 -0.3138017481 0 -0.0244398101 -1.3819513466 -0.7894254519 0 0.9462884767 2.4287488645 -1.6398374948 0 3.7762739602 -0.0330105553 0.6050383384 0 -0.9815531552 0.138019467 0.9979711153 0 -1.8707534688 0.2067503722 -1.2307813076 0 0.4315707199 3.4658950878 -0.6727950206 0 4.2366326404 -1.0636234779 1.6054095677 0 -1.8783471763 1.121644602 1.4028852335 0 -2.7698525387 1.1965371453 -0.8572071794 0 -2.7616666667 1.6363592641 0.4623481127 0 0.027188037 -2.6672763383 -0.455355916 0 1.7217924449 2.8261789621 -2.296345004 0 0.1410420488 2.0039847439 -2.2417344011 0 4.6033727064 0.3631665172 0.0128918298 0 3.2408997608 0.7886885632 1.082183006 0 -1.8610913839 -0.1485007799 -2.2539878313 0 -0.0210495625 4.2853391088 -1.2375733836 0 -0.3264888359 3.040195493 -0.0133110339 0 1.2461330853 3.8709553056 -0.0676307019 0 3.3894015607 -1.4605082365 2.169582944 0 4.7519585785 -1.8881246476 1.107527085 0 4.9309502405 -0.5935937035 2.3070832098 0 -1.8685817064 1.4910217827 2.4189518149 0 -3.4595734405 1.616137787 -1.5772814642 0 0.7602130136 -3.3451628906 -0.8699149801