Gaussian 16 GINC-HAMILTON11 ALCAMI Optimization Fenamiphos CONF348 water EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 81 81 566 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C13H22NO3PS)] C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 281.1827609999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4521,-1.0527,-.6949;2.0637,.8745,.8927;.5834,1.5251,1.0435;2.3931,1.3537,-.5947;2.9247,1.4159,1.9713;1.9912,-.7565,.8544;1.6202,-1.6358,-.2585;.4648,-2.5411,.1368;2.8248,-2.4464,-.7143;-.5791,.8968,.6419;-2.1042,.2285,-1.1043;-.9201,.8311,-.7004;3.7337,1.2296,-1.1161;-1.4195,.373,1.6053;-2.9608,-.3056,-.1267;-2.6113,-.2219,1.2176;-2.4517,.1588,-2.5594;4.4632,2.5466,-1.027;-5.2668,-1.568,.8251;1.2953,-1.0036,-1.0859;2.2208,-1.2301,1.7188;.1858,-3.1856,-.6973;.7438,-3.1844,.9742;-.4149,-1.9679,.4284;3.6372,-1.7998,-1.0464;2.5557,-3.1008,-1.5441;3.2001,-3.0737,.0971;-.2631,1.2566,-1.4491;4.2835,.4447,-.5915;3.6236,.9106,-2.1517;-1.1551,.4276,2.6534;-3.2551,-.6246,1.9867;-2.553,-.8744,-2.8991;-3.3991,.6587,-2.7725;-1.6833,.6323,-3.168;3.9292,3.3351,-1.5572;4.6053,2.8565,.0083;5.4479,2.4443,-1.4837;-4.6881,-2.3136,1.3676;-6.2089,-2.0214,.5209;-5.4885,-.7237,1.4755; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476303/Gau-3141293.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476303/" 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 Fenamiphos CONF348 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7621 1.7999 1.624 1.597 1.4825 1.633 1.3811 1.4438 1.4661 1.012 1.5201 1.5218 1.0908 1.0903 1.0923 1.0897 1.0902 1.0905 1.0921 1.3864 1.3815 1.3887 1.4052 1.4976 1.0832 1.5082 1.0925 1.0891 1.3874 1.0823 1.3915 1.0808 1.0923 1.0922 1.0886 1.09 1.0899 1.0903 1.0886 1.0889 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.4242 98.8769 108.3931 111.2119 116.6303 106.6795 114.051 123.9164 120.1381 128.9045 115.9322 115.1574 110.6177 110.2724 107.6715 111.243 108.4196 108.5045 110.3398 110.8527 111.7141 107.6762 108.006 108.1088 111.4181 110.6216 110.8248 107.9383 108.1196 107.782 120.6698 118.7948 120.5009 118.835 120.0442 121.1207 120.7894 120.1 119.1099 110.6541 110.8276 105.943 110.8288 111.1546 107.2798 119.3598 120.5073 120.1326 116.9158 123.3362 119.7474 120.7627 118.2063 121.0292 111.5737 111.6823 111.0482 106.9685 107.6468 107.7012 111.4654 111.5638 109.2762 108.6777 107.8529 107.8698 112.1062 105.9579 112.0043 108.3002 109.98 108.2782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 -178.8414 0.894 -63.1118 178.942 61.0771 86.725 -151.2679 -25.128 168.3614 52.5397 -76.2291 78.2982 -100.7717 -28.505 152.4251 -158.7552 22.1749 -76.2771 105.8502 -99.2171 24.1475 140.1999 -123.4305 113.0895 -5.1246 55.6454 -67.8346 173.9513 179.4127 -61.3956 59.2487 -57.6695 61.5222 -177.8335 61.5638 -179.2445 -58.6002 -59.7766 -179.8494 60.6625 177.1075 57.0347 -62.4534 57.9249 -62.1479 178.364 -178.4269 1.2772 -0.5906 179.1135 177.9116 -1.8906 0.0352 -179.767 0.5546 -179.1524 -179.5895 0.7035 179.7684 0.023 -0.0859 -179.8313 119.4601 -120.8746 -0.636 -60.6874 58.978 179.2165 -57.2974 64.3981 -176.4086 179.3385 -58.9659 60.2273 60.1301 -178.1743 -58.9811 0.5461 -179.9399 -179.651 -0.1369 179.697 0.1968 -0.5747 179.925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 585 A 566 A 888 585 1863.2322460769 41 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= 566 RedAO= T EigKep= 1.22D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 5.30D-07 NBFU= 565 Berny optimization. local minimum Step number 147 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00149 0.00163 0.00272 0.00301 0.00420 0.00472 0.00574 0.00858 0.01162 0.01303 0.01485 0.01716 0.01764 0.01893 0.02004 0.02277 0.02330 0.02463 0.02521 0.02919 0.04015 0.04101 0.04849 0.05152 0.05364 0.05495 0.05515 0.05747 0.05758 0.05809 0.06042 0.06534 0.07072 0.07155 0.08870 0.09487 0.09999 0.10372 0.11713 0.12217 0.12361 0.13108 0.13544 0.14154 0.14420 0.14762 0.15034 0.15252 0.15526 0.15588 0.15661 0.15694 0.15907 0.15963 0.16086 0.16115 0.16166 0.16343 0.16387 0.16606 0.16815 0.17256 0.18270 0.18889 0.20441 0.20819 0.22533 0.22971 0.23714 0.24227 0.24673 0.26367 0.27142 0.28228 0.28561 0.29392 0.30129 0.31002 0.32494 0.33002 0.33795 0.33881 0.34228 0.34410 0.34465 0.34588 0.34725 0.34768 0.34809 0.34841 0.34846 0.34893 0.34956 0.35052 0.35102 0.35351 0.35503 0.35656 0.35757 0.36119 0.36875 0.37701 0.39892 0.41418 0.42556 0.44064 0.45300 0.45956 0.47593 0.48092 0.49713 0.50389 0.52434 0.54694 0.65048 0.67402 -1.74627186e-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 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.37940 3.44425 3.08547 3.02660 2.82508 3.09183 2.65351 2.77538 2.80338 1.91608 2.88799 2.88885 2.06259 2.06632 2.06923 2.06010 2.06345 2.06623 2.06926 2.62686 2.61754 2.63702 2.67228 2.84578 2.04580 2.85393 2.06370 2.06079 2.63306 2.04643 2.64466 2.04272 2.06963 2.06959 2.06140 2.06510 2.06448 2.06628 2.06086 2.06165 2.06078 1.80708 1.73543 1.87376 1.96266 2.03498 1.86305 1.98108 2.16424 2.12262 2.24824 2.01406 2.01273 1.93892 1.90878 1.85989 1.94473 1.90350 1.90585 1.91959 1.92375 1.94615 1.88625 1.89279 1.89394 1.94075 1.92429 1.92416 1.89509 1.89151 1.88676 2.11198 2.05761 2.11333 2.07031 2.08975 2.12312 2.10517 2.08681 2.09098 1.87482 1.90160 1.88017 1.94862 1.94949 1.90711 2.07775 2.09462 2.11073 2.04856 2.14251 2.09211 2.10728 2.06547 2.11033 1.94123 1.94430 1.93438 1.86856 1.88627 1.88640 1.93203 1.93491 1.90712 1.90203 1.89203 1.89483 1.94281 1.83689 1.94490 1.90429 1.92883 1.90326 3.11699 -0.02395 -1.06821 -3.12892 1.09371 1.35350 -2.80334 -0.61214 3.07780 1.07201 -1.16303 1.36461 -1.63227 -0.52087 2.76544 -2.78707 0.49924 -1.15829 2.00796 -2.73645 -0.62284 1.44415 -1.97733 2.15204 0.09403 1.01964 -1.13418 3.09100 -3.13358 -1.05552 1.04916 -1.00049 1.07756 -3.10094 1.10468 -3.10044 -0.99576 -1.00590 -3.10884 1.09247 3.12691 1.02397 -1.05791 1.02311 -1.07983 3.12147 3.13836 0.01950 -0.02868 3.13565 3.13197 -0.02326 0.01505 -3.14017 0.01663 3.13543 -3.12035 -0.00155 -3.13283 0.00812 0.00406 -3.13817 2.09928 -2.10074 0.00038 -1.03756 1.04560 -3.13646 -1.03093 1.08207 -3.11341 -3.11471 -1.00171 1.08600 1.02719 3.14019 -1.05528 0.01007 3.13643 -3.11776 0.00860 3.11931 -0.00666 -0.02161 3.13561 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -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 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0.00005 0.00001 0.00004 -0.00004 -0.00005 0.00003 0.00004 -0.00003 0.00006 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00005 -0.00004 0.00004 0.00002 -0.00006 -0.00002 -0.00001 -0.00013 0.00007 0.00006 -0.00005 -0.00005 0.00010 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00003 0.00006 -0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00005 -0.00009 0.00003 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00004 -0.00000 -0.00003 -0.00001 -0.00003 0.00017 0.00023 0.00001 0.00000 0.00002 0.00010 0.00016 0.00009 -0.00006 -0.00013 -0.00010 0.00014 0.00017 0.00015 0.00018 0.00013 0.00016 -0.00010 -0.00009 -0.00003 -0.00003 -0.00011 -0.00018 -0.00012 -0.00013 -0.00021 -0.00015 -0.00015 0.00001 0.00000 -0.00001 -0.00008 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00004 -0.00005 -0.00007 0.00005 0.00004 0.00002 0.00004 0.00003 0.00002 -0.00006 0.00006 -0.00007 0.00005 0.00000 0.00003 0.00001 0.00004 0.00010 -0.00002 0.00013 0.00001 -0.00001 -0.00007 -0.00005 -0.00011 -0.00012 -0.00010 -0.00012 -0.00008 -0.00006 -0.00008 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00007 0.00009 0.00007 0.00001 0.00005 -0.00002 0.00002 -0.00004 -0.00008 0.00002 -0.00002 -0.00002 -0.00004 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00006 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00024 0.00029 -0.00004 -0.00005 -0.00005 0.00006 0.00010 0.00009 -0.00014 -0.00020 -0.00019 0.00023 -0.00002 0.00024 -0.00000 0.00024 -0.00000 -0.00014 -0.00020 -0.00045 -0.00043 -0.00049 -0.00022 -0.00021 -0.00021 0.00003 0.00003 0.00003 0.00004 0.00005 0.00005 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 -0.00010 -0.00009 -0.00010 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00006 -0.00000 0.00001 0.00007 0.00004 0.00004 -0.00002 -0.00002 0.00003 -0.00003 0.00006 -0.00000 0.00000 -0.00005 -0.00003 -0.00008 -0.00023 -0.00023 -0.00022 -0.00020 -0.00020 -0.00020 -0.00005 -0.00003 -0.00005 -0.00008 -0.00006 -0.00008 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00002 3.37938 3.44421 3.08549 3.02661 2.82508 3.09186 2.65350 2.77536 2.80337 1.91607 2.88799 2.88886 2.06259 2.06632 2.06923 2.06010 2.06345 2.06623 2.06927 2.62685 2.61754 2.63702 2.67229 2.84579 2.04580 2.85393 2.06370 2.06080 2.63306 2.04643 2.64466 2.04273 2.06963 2.06959 2.06141 2.06510 2.06448 2.06628 2.06087 2.06165 2.06079 1.80706 1.73544 1.87380 1.96262 2.03499 1.86304 1.98108 2.16418 2.12259 2.24823 2.01407 2.01275 1.93889 1.90877 1.85991 1.94474 1.90350 1.90584 1.91958 1.92376 1.94615 1.88625 1.89279 1.89393 1.94073 1.92429 1.92418 1.89509 1.89152 1.88676 2.11195 2.05766 2.11331 2.07031 2.08976 2.12310 2.10518 2.08680 2.09098 1.87485 1.90161 1.88016 1.94862 1.94951 1.90706 2.07777 2.09462 2.11072 2.04856 2.14252 2.09210 2.10728 2.06546 2.11034 1.94124 1.94429 1.93439 1.86856 1.88626 1.88640 1.93205 1.93492 1.90710 1.90202 1.89203 1.89483 1.94285 1.83691 1.94489 1.90427 1.92881 1.90325 3.11722 -0.02366 -1.06826 -3.12897 1.09366 1.35356 -2.80324 -0.61206 3.07766 1.07181 -1.16321 1.36484 -1.63229 -0.52063 2.76544 -2.78683 0.49923 -1.15843 2.00776 -2.73690 -0.62328 1.44367 -1.97755 2.15182 0.09382 1.01967 -1.13415 3.09103 -3.13354 -1.05548 1.04921 -1.00047 1.07759 -3.10091 1.10471 -3.10042 -0.99573 -1.00599 -3.10893 1.09237 3.12684 1.02391 -1.05798 1.02303 -1.07990 3.12140 3.13830 0.01950 -0.02868 3.13571 3.13201 -0.02322 0.01503 -3.14019 0.01666 3.13540 -3.12030 -0.00156 -3.13283 0.00808 0.00404 -3.13824 2.09906 -2.10097 0.00015 -1.03776 1.04540 -3.13666 -1.03098 1.08204 -3.11346 -3.11478 -1.00177 1.08593 1.02716 3.14018 -1.05531 0.01007 3.13644 -3.11776 0.00861 3.11929 -0.00669 -0.02158 3.13563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001664 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.999935e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7883 1.8226 1.6328 1.6016 1.495 1.6361 1.4042 1.4687 1.4835 1.0139 1.5283 1.5287 1.0915 1.0934 1.095 1.0902 1.0919 1.0934 1.095 1.3901 1.3851 1.3954 1.4141 1.5059 1.0826 1.5102 1.0921 1.0905 1.3934 1.0829 1.3995 1.081 1.0952 1.0952 1.0908 1.0928 1.0925 1.0934 1.0906 1.091 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.5379 99.4326 107.3587 112.4524 116.5955 106.7449 113.5077 124.0019 121.6171 128.8147 115.397 115.321 111.092 109.365 106.5637 111.4247 109.0623 109.197 109.9844 110.2229 111.506 108.0744 108.4491 108.5145 111.1965 110.2535 110.2464 108.5807 108.3758 108.1034 121.0076 117.8922 121.0848 118.62 119.7339 121.6456 120.6174 119.5653 119.8045 107.4194 108.9538 107.7256 111.6477 111.6975 109.2693 119.0466 120.0129 120.9358 117.3741 122.7567 119.8692 120.7383 118.3426 120.9132 111.2243 111.4 110.8318 107.0608 108.0756 108.083 110.6973 110.8624 109.2702 108.9782 108.4052 108.566 111.315 105.2458 111.4347 109.1077 110.5137 109.0487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 178.5901 -1.3721 -61.2041 -179.2738 62.665 77.5499 -160.6193 -35.0733 176.345 61.4214 -66.6366 78.1862 -93.5223 -29.8437 158.4478 -159.6874 28.6042 -66.3651 115.0478 -156.7871 -35.6864 82.7438 -113.2927 123.3026 5.3876 58.421 -64.9837 177.1013 -179.5409 -60.4771 60.1124 -57.3241 61.7398 -177.6707 63.2938 -177.6424 -57.0529 -57.6336 -178.1231 62.5938 179.1587 58.6691 -60.6139 58.62 -61.8696 178.8473 179.8147 1.1175 -1.6435 179.6593 179.4485 -1.3324 0.8625 -179.9184 0.9529 179.647 -178.7831 -0.089 -179.4979 0.4655 0.2328 -179.8038 120.2801 -120.3637 0.0216 -59.4478 59.9085 -179.7062 -59.0682 61.9979 -178.3851 -178.4597 -57.3936 62.2234 58.8536 179.9197 -60.4633 0.577 179.7043 -178.6346 0.4927 178.7232 -0.3815 -1.2381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0465700313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 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9.210817 4.035493 4.740804 2.670818 4.348333 5.126256 5.542681 6.870987 6.000210 5.536110 6.468793 5.268930 2.156259 6.893492 7.681819 7.850865 6.701806 1.092474 10.512104 4.869571 5.936797 7.370211 7.601663 6.888677 5.313541 6.551083 6.812055 4.320318 2.501120 3.072288 7.330360 8.880581 7.352605 7.369115 5.856647 1.778826 0.000000 9.748830 4.755833 5.782650 3.355631 5.196456 5.356540 5.440346 6.871399 5.468850 6.435937 7.079933 6.018783 2.136902 7.782513 8.340390 8.636143 7.112726 1.093426 11.129937 4.776832 6.160994 7.187898 7.597737 7.137593 4.618037 5.844704 6.327299 5.039471 2.507992 2.496632 8.280406 9.673934 7.539913 7.896003 6.201063 1.773229 1.774755 0.000000 2.440549 7.520285 6.528114 8.127085 8.621279 7.001106 6.586077 5.264181 7.778540 5.255997 4.397929 5.329846 9.318295 4.237090 3.051308 2.957593 5.179006 10.163138 1.090561 6.683124 7.142830 5.273419 5.432088 4.417512 8.701842 7.793732 7.946299 6.348587 9.939254 9.091011 4.661893 2.316397 4.984101 5.316288 6.207040 9.717438 10.530330 11.070404 0.000000 2.357524 8.834564 7.733045 9.230054 10.007107 8.445753 7.931654 6.682263 9.129556 6.376868 5.000979 6.178858 10.421204 5.496599 3.765883 4.111040 5.389411 11.082175 1.090977 7.847489 8.707430 6.538139 7.000573 5.829836 10.018555 9.031416 9.417249 7.124854 11.148592 10.204749 6.047982 3.599994 5.160825 5.192034 6.479561 10.497611 11.433139 11.995540 1.777214 0.000000 2.442102 7.847124 6.565874 8.378730 8.881532 7.693978 7.477828 6.368065 8.832371 5.291502 4.423150 5.360516 9.696690 4.260157 3.066055 2.963029 5.205303 10.374535 1.090518 7.414745 7.925055 6.513314 6.666822 5.367262 9.643302 8.943561 9.105725 6.383978 10.343523 9.646857 4.686602 2.297179 5.313345 5.034142 6.238836 9.884939 10.583709 11.362305 1.792225 1.776527 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4927,-.544,.4971;2.2907,.5014,-.9733;.9602,.1318,-1.8444;2.6016,-.9387,-.3451;3.3067,1.0511,-1.9223;1.9599,1.5007,.2792;1.3567,1.1745,1.5947;-.0221,1.8171,1.742;2.3023,1.6196,2.7103;-.3195,-.0351,-1.2909;-1.8687,-1.2472,.1184;-.5951,-1.0912,-.4301;3.7878,-1.1756,.4878;-1.3051,.8681,-1.6532;-2.8768,-.3209,-.2358;-2.5866,.7182,-1.1273;-2.1381,-2.3826,1.0702;4.0942,-2.6532,.4284;-5.4599,.8493,-.1702;1.2492,.0888,1.6272;2.0772,2.4897,.0892;-.446,1.5722,2.7197;.0585,2.9068,1.67;-.7096,1.4692,.9709;3.2815,1.147,2.61;1.8865,1.3559,3.6866;2.4386,2.7057,2.6807;.1925,-1.786,-.1676;4.6162,-.5766,.1038;3.5508,-.8534,1.5024;-1.0714,1.6838,-2.3261;-3.3458,1.4323,-1.4139;-2.4683,-2.0118,2.0464;-2.9274,-3.0415,.693;-1.24,-2.9828,1.2223;3.2454,-3.2385,.7906;4.3281,-2.9612,-.5933;4.958,-2.8684,1.0633;-5.0329,1.8073,.1285;-6.4522,.7474,.2717;-5.546,.791,-1.2557; 0.5333300 0.1695499 0.1677715 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= 579 579 579 579 579 MxSgAt= 41 MxSgA2= 41. 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= 566 RedAO= T EigKep= 1.27D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.61D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 41 MxSgA2= 41. 1 -1.40197814e+00 2.39576359e+00 1.28685055e+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 35 36 37 38 39 40 41 16 15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006371277 -0.003089040 -0.007465585 -0.005886287 -0.005063638 -0.004368380 0.008703352 0.007282620 0.005477702 -0.006467661 0.000941696 0.000041933 0.007878654 0.004268405 0.009199572 0.002548286 0.003121690 0.005151665 -0.002128935 -0.002674854 -0.006843678 -0.004933727 -0.001701605 0.001257251 0.004121553 -0.001218422 -0.001998691 -0.010124219 -0.004301286 -0.003527786 0.000908401 0.000490261 -0.003046153 0.002408619 0.002966143 -0.003428995 0.010978402 -0.002580745 -0.006360930 0.000323518 0.000650392 0.005091976 0.001706496 0.000691720 0.000733275 -0.002489028 -0.001933141 0.005334113 0.000991173 0.000851110 -0.004367040 0.002210591 0.003207644 0.000184349 -0.004543857 -0.002818999 0.006028065 0.000296563 0.001686358 0.000405308 0.000385825 0.000316632 0.001491514 -0.000068365 -0.001051940 -0.001840091 0.001306309 -0.000763803 0.001648469 -0.000575802 0.001512972 0.000214157 0.000833515 0.001635157 -0.000041452 -0.001183456 -0.001137694 -0.001540180 0.000142401 -0.000797794 0.002053214 0.001598663 -0.000012660 0.000950740 -0.001700880 -0.000482946 0.001606167 -0.001547720 -0.000173126 -0.001003807 0.001459270 0.000446979 0.000229460 -0.000102556 -0.000095219 0.000110592 -0.000337498 -0.002086978 -0.000281777 -0.001848717 0.000833515 -0.000082330 0.001473584 0.000841305 -0.000648471 -0.002011345 0.000792856 -0.000977372 -0.000670380 -0.000087267 0.001966576 0.002245912 -0.000715804 -0.001222076 0.001698044 -0.000945438 0.000501862 -0.001369788 -0.000661680 -0.001362977 0.000142370 0.001856624 0.000729810 0.010978402 0.003249740 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1529.02517898908 -1529.02519782553 -0.000018836454 -1529.02519793760 -0.000000112067 -1529.02519798872 -0.000000051117 -1529.02519799495 -0.000000006229 -1529.02519799575 -0.000000000800 -1529.02519799567 0.000000000074 -1529.02519799565 0.000000000018 -1529.02519799563 0.000000000025 -1529.02519800 9 1.524456887864e+03 -7.310238832321e+03 2.401214775872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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) PT635150.600S Thu Sep 5 15:57:50 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.541857 0.732616 -0.190839 -0.233125 -0.445614 -0.443195 0.287083 -0.847137 -0.496065 -0.574634 0.299149 0.124130 -0.128868 -0.099959 -0.053033 0.093956 -0.418524 -0.566990 -0.553399 0.173139 0.353165 0.161398 0.161447 0.179301 0.158248 0.157621 0.159771 0.168526 0.198574 0.194842 0.166623 0.177547 0.185467 0.184128 0.165094 0.162852 0.160588 0.165721 0.206514 0.207352 0.208389 -0.00000 -88.85384 -77.19551 -19.16555 -19.15710 -19.09691 -14.32328 -10.24056 -10.22927 -10.21221 -10.21088 -10.19430 -10.19064 -10.18170 -10.17843 -10.17748 -10.16353 -10.15954 -10.15294 -10.15111 -7.93979 -6.67581 -5.90374 -5.89964 -5.89394 -4.83842 -4.83799 -4.83617 -1.09572 -1.04718 -0.98607 -0.91219 -0.87518 -0.80336 -0.78168 -0.77408 -0.76233 -0.73987 -0.69445 -0.68383 -0.66887 -0.63940 -0.61105 -0.60629 -0.59740 -0.57949 -0.54443 -0.52753 -0.49770 -0.48346 -0.48136 -0.47116 -0.45555 -0.45102 -0.44312 -0.43357 -0.42636 -0.42507 -0.41793 -0.41702 -0.41452 -0.40813 -0.39781 -0.38840 -0.38393 -0.38276 -0.38043 -0.37284 -0.36621 -0.36243 -0.35113 -0.34562 -0.34174 -0.33893 -0.32920 -0.32392 -0.31806 -0.30826 -0.28671 -0.26626 -0.25912 -0.21419 -0.02121 -0.01606 0.00107 0.00612 0.01188 0.02123 0.02240 0.02387 0.03795 0.03970 0.04013 0.04282 0.04843 0.05053 0.05495 0.05695 0.06204 0.06420 0.06668 0.07295 0.07559 0.07765 0.08169 0.08433 0.08742 0.08914 0.09234 0.09604 0.09978 0.10447 0.10599 0.10815 0.11318 0.11354 0.11604 0.11919 0.12058 0.12349 0.12695 0.13313 0.13473 0.13851 0.14279 0.14400 0.14565 0.15182 0.15370 0.15598 0.16331 0.16509 0.16700 0.16998 0.17756 0.17940 0.18388 0.18608 0.18728 0.19373 0.19573 0.19757 0.20146 0.20639 0.20687 0.20890 0.21207 0.21532 0.21601 0.21945 0.22243 0.22832 0.23070 0.23429 0.23906 0.24084 0.24225 0.24631 0.24847 0.25039 0.25358 0.25939 0.26130 0.26322 0.26786 0.27241 0.27468 0.28043 0.28298 0.28338 0.28650 0.29315 0.29912 0.30179 0.30552 0.30805 0.31094 0.31132 0.31489 0.31824 0.32302 0.32424 0.33083 0.33843 0.34294 0.34872 0.35287 0.35826 0.36399 0.37019 0.37145 0.37837 0.38533 0.38678 0.38952 0.39925 0.40368 0.41073 0.41673 0.42141 0.42702 0.43628 0.43898 0.44295 0.45341 0.46099 0.46853 0.47935 0.48822 0.50026 0.50785 0.51185 0.52075 0.52855 0.53456 0.53887 0.54478 0.55147 0.55585 0.56525 0.56660 0.57040 0.58454 0.58632 0.59227 0.59564 0.60751 0.61268 0.61744 0.62111 0.62616 0.63214 0.63790 0.64432 0.65056 0.65719 0.66634 0.67001 0.67640 0.68114 0.68892 0.69049 0.69077 0.70188 0.70619 0.71034 0.71682 0.72315 0.72710 0.73303 0.73895 0.74350 0.75108 0.75275 0.75497 0.76141 0.77470 0.77970 0.78672 0.79382 0.79643 0.79859 0.80076 0.81991 0.82507 0.83568 0.84387 0.85540 0.85923 0.87156 0.88093 0.88877 0.90464 0.90667 0.92049 0.92198 0.93783 0.94330 0.94485 0.95526 0.96094 0.98053 0.98466 1.00255 1.00551 1.01931 1.02982 1.03516 1.03687 1.04818 1.05885 1.06614 1.07184 1.08076 1.09569 1.10613 1.10909 1.11297 1.12114 1.12661 1.13708 1.15386 1.16506 1.17539 1.18087 1.18644 1.20042 1.20971 1.22344 1.24961 1.26143 1.26984 1.27484 1.30151 1.30470 1.32591 1.33548 1.35139 1.35747 1.35897 1.38728 1.43897 1.44934 1.45140 1.45926 1.46843 1.47233 1.47714 1.48491 1.49859 1.50573 1.50908 1.52460 1.53149 1.53665 1.54737 1.54888 1.55737 1.56417 1.57480 1.57858 1.58224 1.58900 1.59824 1.60071 1.60916 1.61609 1.62143 1.63013 1.63958 1.64559 1.64937 1.65538 1.66536 1.66857 1.67286 1.68159 1.69524 1.69568 1.70561 1.71361 1.72060 1.73096 1.75395 1.76445 1.77318 1.78240 1.78914 1.78951 1.79677 1.80891 1.81528 1.81769 1.82562 1.83411 1.83955 1.86382 1.88162 1.88678 1.89401 1.89880 1.91316 1.92119 1.93819 1.96523 1.97249 1.97737 1.98599 1.99367 2.01206 2.03000 2.03805 2.04022 2.05096 2.05911 2.06432 2.07468 2.09778 2.10478 2.10612 2.11700 2.13469 2.14810 2.16036 2.17890 2.18791 2.19274 2.20189 2.20779 2.23448 2.24360 2.25889 2.28655 2.30416 2.31285 2.32482 2.33732 2.34218 2.36772 2.38014 2.40063 2.42554 2.42700 2.45375 2.46566 2.47551 2.48262 2.49099 2.49486 2.50205 2.51702 2.52143 2.53728 2.53934 2.54687 2.55471 2.56203 2.57972 2.58353 2.58620 2.59600 2.59640 2.60071 2.61364 2.62969 2.64076 2.64915 2.66108 2.66792 2.69546 2.70205 2.71793 2.72246 2.72478 2.73366 2.73677 2.74561 2.77112 2.77939 2.79215 2.79627 2.80354 2.82503 2.84095 2.84433 2.84923 2.85602 2.86916 2.88037 2.89112 2.89756 2.90877 2.91872 2.93566 2.95071 2.95351 2.96673 2.97436 2.98885 2.99549 3.01314 3.03176 3.04664 3.07041 3.08030 3.10360 3.12500 3.13396 3.14961 3.18420 3.19829 3.21348 3.24238 3.26441 3.27656 3.29284 3.34153 3.37259 3.39509 3.45429 3.46290 3.56781 3.58737 3.60572 3.65257 3.71019 3.74623 3.75253 3.78822 3.79742 3.81125 3.81926 3.82371 3.82529 3.83429 3.85698 3.86136 3.89896 3.97799 3.99605 4.08647 4.11045 4.15465 4.18851 4.23782 4.32789 4.33906 4.41672 4.80535 4.84678 5.04930 5.07180 5.09585 5.12508 5.14587 5.18215 5.26932 5.49177 5.65280 7.33495 7.99939 14.01518 14.03924 14.17386 17.33322 17.53178 17.54886 23.57854 23.81625 23.86880 23.91495 23.92224 23.93468 23.97894 23.98362 23.99188 24.00498 24.04846 24.10015 24.18173 35.55856 49.91268 49.94957 49.96139 163.44705 189.17780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.543548 0.776705 -0.185252 -0.255602 -0.416399 -0.445299 0.206717 -0.790979 -0.497269 -0.544540 0.244591 0.073606 -0.206550 -0.142546 0.022794 0.138501 -0.473243 -0.516460 -0.544505 0.170395 0.347407 0.161517 0.162885 0.183020 0.158643 0.159202 0.159994 0.182206 0.207956 0.198678 0.168100 0.179917 0.184753 0.186946 0.165585 0.159462 0.166978 0.170279 0.207069 0.207609 0.210674 -0.00000 -1.51599859e+00 2.42868377e-01 3.01633215e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8533 0.6173 7.6668 8.6028 -126.0189 -121.2558 -142.0654 -18.5161 26.9244 0.3653 3.7612 8.5242 -12.2854 -18.5161 26.9244 0.3653 -72.7740 13.4221 33.1876 13.9053 1.0826 56.3423 -22.7849 -4.2349 8.8595 23.8007 -6197.9474 -1466.8282 -1464.3981 -481.1328 310.8206 -3.6828 -14.3337 87.9922 7.7195 -1362.1978 -1500.6148 -495.8048 23.5975 29.9221 -62.3847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1529.025198 2.128E-9 3.3E-6 6.4224102,-2.1463633,-4.2760469,-2.244997,-21.5442569,-12.439073 C01 [X(C13H22N1O3P1S1)] -0.9333724 -2.5152562 -2.0634434 0.000001455 -0.000001221 0.000005041 0.000003664 0.000019060 -0.000005869 -0.000006221 0.000001180 -0.000000600 -0.000000255 -0.000007165 0.000000332 0.000001437 -0.000002560 -0.000000897 -0.000001931 -0.000012340 0.000005191 0.000000268 0.000002606 -0.000004710 0.000001627 0.000002738 0.000002807 0.000001464 0.000003045 0.000000059 0.000000241 0.000002893 -0.000000778 0.000002240 0.000000846 0.000000617 -0.000000327 0.000001199 0.000005938 -0.000009752 0.000005045 0.000001831 -0.000005414 -0.000002505 -0.000006070 -0.000004662 -0.000002637 0.000001640 0.000004299 -0.000002105 0.000000271 -0.000000827 -0.000002615 0.000002786 0.000000276 0.000000167 -0.000002766 0.000005657 0.000001003 -0.000003497 0.000001408 0.000000277 -0.000003090 0.000000660 0.000000425 0.000000121 0.000000729 -0.000000678 -0.000000444 0.000000702 0.000000663 0.000001274 0.000001576 -0.000001570 0.000000219 -0.000000304 0.000005616 -0.000001491 0.000001483 0.000000128 -0.000000422 0.000001017 0.000001330 0.000000508 -0.000000087 -0.000000490 -0.000001176 0.000004039 0.000000475 -0.000001278 -0.000000214 -0.000003161 0.000002269 0.000000279 -0.000000331 0.000000663 0.000001433 -0.000001398 0.000003228 0.000000240 -0.000001976 -0.000001447 -0.000000837 -0.000001948 0.000001157 -0.000000677 -0.000001053 -0.000001604 -0.000001358 0.000001642 -0.000001736 -0.000001954 0.000002463 -0.000001550 -0.000000304 0.000000556 -0.000001491 0.000000183 -0.000002651 0.000002718 -0.000001625 -0.000003852 0.000001757 0.000000368 -0.000001099 0.000000486 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3596,-.8543,-.8832;2.137,.7426,1.2418;.6434,1.3315,1.5389;2.3966,1.3988,-.196;3.0252,1.197,2.3551;2.1378,-.8793,1.0268;1.7412,-1.6587,-.1716;.4859,-2.4864,.1013;2.9086,-2.5429,-.6104;-.5308,.8217,.9618;-1.9319,.4193,-.9697;-.7639,.9323,-.4041;3.6774,1.2369,-.8963;-1.4622,.2323,1.8007;-2.8814,-.1963,-.1216;-2.6412,-.2712,1.2551;-2.1514,.5257,-2.4557;3.809,2.3847,-1.869;-5.2735,-1.5807,.5164;1.5257,-.9327,-.9576;2.3253,-1.4282,1.8585;.2148,-3.059,-.7899;.6688,-3.1937,.917;-.3585,-1.8535,.3748;3.7992,-1.9463,-.8186;2.6433,-3.0996,-1.5132;3.153,-3.2653,.1754;-.0214,1.4025,-1.0363;4.4856,1.2365,-.1618;3.6563,.2745,-1.4087;-1.2633,.1564,2.8625;-3.3579,-.7331,1.9195;-2.2652,-.4636,-2.9115;-3.0601,1.092,-2.6859;-1.3099,1.0255,-2.9374;2.9785,2.3862,-2.5792;3.8273,3.3413,-1.3417;4.7421,2.2779,-2.429;-4.7011,-2.3773,.993;-6.1789,-2.004,.0791;-5.5528,-.821,1.2473; Gaussian 16 GINC-HAMILTON11 ALCAMI Optimization Fenamiphos CONF348 water EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3596,-.8543,-.8832;2.137,.7426,1.2418;.6434,1.3315,1.5389;2.3966,1.3988,-.196;3.0252,1.197,2.3551;2.1378,-.8793,1.0268;1.7412,-1.6587,-.1716;.4859,-2.4864,.1013;2.9086,-2.5429,-.6104;-.5308,.8217,.9618;-1.9319,.4193,-.9697;-.7639,.9323,-.4041;3.6774,1.2369,-.8963;-1.4622,.2323,1.8007;-2.8814,-.1963,-.1216;-2.6412,-.2712,1.2551;-2.1514,.5257,-2.4557;3.809,2.3847,-1.869;-5.2735,-1.5807,.5164;1.5257,-.9327,-.9576;2.3253,-1.4282,1.8585;.2148,-3.059,-.7899;.6688,-3.1937,.917;-.3585,-1.8535,.3748;3.7992,-1.9463,-.8186;2.6433,-3.0996,-1.5132;3.153,-3.2653,.1754;-.0214,1.4025,-1.0363;4.4856,1.2365,-.1618;3.6563,.2745,-1.4087;-1.2633,.1564,2.8625;-3.3579,-.7331,1.9195;-2.2652,-.4636,-2.9115;-3.0601,1.092,-2.6859;-1.3099,1.0255,-2.9374;2.9785,2.3862,-2.5792;3.8273,3.3413,-1.3417;4.7421,2.2779,-2.429;-4.7011,-2.3773,.993;-6.1789,-2.004,.0791;-5.5528,-.821,1.2473; Optimization Fenamiphos CONF348 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 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 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 2 3 4 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 15 19 3 4 5 6 10 13 7 21 8 9 20 22 23 24 25 26 27 12 14 12 15 17 28 18 29 30 16 31 16 32 33 34 35 36 37 38 39 40 41 1.7883 1.8226 1.6328 1.6016 1.495 1.6361 1.4042 1.4687 1.4835 1.0139 1.5283 1.5287 1.0915 1.0934 1.095 1.0902 1.0919 1.0934 1.095 1.3901 1.3851 1.3954 1.4141 1.5059 1.0826 1.5102 1.0921 1.0905 1.3934 1.0829 1.3995 1.081 1.0952 1.0952 1.0908 1.0928 1.0925 1.0934 1.0906 1.091 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 15 3 3 3 4 4 5 2 2 2 2 7 6 6 6 8 8 9 7 7 7 22 22 23 7 7 7 25 25 26 3 3 12 12 12 15 10 10 11 4 4 4 18 18 29 10 10 16 1 1 11 14 14 15 11 11 11 33 33 34 13 13 13 36 36 37 1 1 1 39 39 40 1 2 2 2 2 2 2 3 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 4 5 6 5 6 6 10 13 7 21 21 8 9 20 9 20 20 22 23 24 23 24 24 25 26 27 26 27 27 12 14 14 15 17 17 11 28 28 18 29 30 29 30 30 16 31 31 11 16 16 15 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 103.5379 99.4326 107.3587 112.4524 116.5955 106.7449 113.5077 124.0019 121.6171 128.8147 115.397 115.321 111.092 109.365 106.5637 111.4247 109.0623 109.197 109.9844 110.2229 111.506 108.0744 108.4491 108.5145 111.1965 110.2535 110.2464 108.5807 108.3758 108.1034 121.0076 117.8922 121.0848 118.62 119.7339 121.6456 120.6174 119.5653 119.8045 107.4194 108.9538 107.7256 111.6477 111.6975 109.2693 119.0466 120.0129 120.9358 117.3741 122.7567 119.8692 120.7383 118.3426 120.9132 111.2243 111.4 110.8318 107.0608 108.0756 108.083 110.6973 110.8624 109.2702 108.9782 108.4052 108.566 111.315 105.2458 111.4347 109.1077 110.5137 109.0487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 19 19 15 15 15 4 5 6 3 5 6 3 3 4 4 5 5 2 2 2 2 2 2 2 2 21 21 21 6 6 6 9 9 9 20 20 20 6 6 6 8 8 8 20 20 20 3 3 14 14 3 3 12 12 15 15 17 17 12 12 17 17 12 12 12 15 15 15 4 4 4 29 29 29 30 30 30 10 10 31 31 1 1 11 11 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 19 19 19 3 3 3 4 4 4 6 6 6 6 6 6 10 10 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 16 16 16 16 11 16 39 40 41 10 10 10 13 13 13 7 21 7 21 7 21 12 14 18 29 30 8 9 20 8 9 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 28 11 28 16 31 16 31 10 28 10 28 1 16 1 16 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 15 32 15 32 14 32 14 32 178.5901 -1.3721 -61.2041 -179.2738 62.665 77.5499 -160.6193 -35.0733 176.345 61.4214 -66.6366 78.1862 -93.5223 -29.8437 158.4478 -159.6874 28.6042 -66.3651 115.0478 -156.7871 -35.6864 82.7438 -113.2927 123.3026 5.3876 58.421 -64.9837 177.1013 -179.5409 -60.4771 60.1124 -57.3241 61.7398 -177.6707 63.2938 -177.6424 -57.0529 -57.6336 -178.1231 62.5938 179.1587 58.6691 -60.6139 58.62 -61.8696 178.8473 179.8147 1.1175 -1.6435 179.6593 179.4485 -1.3324 0.8625 -179.9184 0.9529 179.647 -178.7831 -0.089 -179.4979 0.4655 0.2328 -179.8038 120.2801 -120.3637 0.0216 -59.4478 59.9085 -179.7062 -59.0682 61.9979 -178.3851 -178.4597 -57.3936 62.2234 58.8536 179.9197 -60.4633 0.577 179.7043 -178.6346 0.4927 178.7232 -0.3815 -1.2381 179.6571 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00154 0.00195 0.00231 0.00283 0.00326 0.00328 0.00391 0.00746 0.01301 0.01315 0.01572 0.01704 0.01749 0.01850 0.01987 0.02196 0.02516 0.02602 0.02676 0.02896 0.03829 0.04149 0.04277 0.04382 0.04405 0.04441 0.04474 0.04545 0.04601 0.05214 0.05544 0.05548 0.05772 0.06248 0.07764 0.07910 0.08930 0.09874 0.10449 0.10641 0.10851 0.11718 0.11800 0.12072 0.12117 0.12245 0.12261 0.12358 0.12385 0.12770 0.13073 0.13204 0.13421 0.13727 0.13976 0.14252 0.14467 0.14493 0.14730 0.15107 0.15178 0.16171 0.16461 0.17622 0.18382 0.18835 0.19017 0.19179 0.20350 0.21344 0.22214 0.22818 0.23753 0.25230 0.26544 0.27390 0.28217 0.28550 0.29903 0.30849 0.31618 0.32145 0.32500 0.32721 0.32983 0.33153 0.33380 0.33443 0.33548 0.33626 0.33708 0.33753 0.33808 0.34039 0.34093 0.34179 0.34353 0.34371 0.34672 0.34691 0.34897 0.35536 0.35975 0.36102 0.36264 0.38939 0.41619 0.44777 0.45260 0.45431 0.45962 0.46972 0.48056 0.51301 0.56887 0.61856 Angle between quadratic step and forces= 77.79 degrees. 1 2 0.00047990 0.00000018 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.37940 3.44425 3.08547 3.02660 2.82508 3.09183 2.65351 2.77538 2.80338 1.91608 2.88799 2.88885 2.06259 2.06632 2.06923 2.06010 2.06345 2.06623 2.06926 2.62686 2.61754 2.63702 2.67228 2.84578 2.04580 2.85393 2.06370 2.06079 2.63306 2.04643 2.64466 2.04272 2.06963 2.06959 2.06140 2.06510 2.06448 2.06628 2.06086 2.06165 2.06078 1.80708 1.73543 1.87376 1.96266 2.03498 1.86305 1.98108 2.16424 2.12262 2.24824 2.01406 2.01273 1.93892 1.90878 1.85989 1.94473 1.90350 1.90585 1.91959 1.92375 1.94615 1.88625 1.89279 1.89394 1.94075 1.92429 1.92416 1.89509 1.89151 1.88676 2.11198 2.05761 2.11333 2.07031 2.08975 2.12312 2.10517 2.08681 2.09098 1.87482 1.90160 1.88017 1.94862 1.94949 1.90711 2.07775 2.09462 2.11073 2.04856 2.14251 2.09211 2.10728 2.06547 2.11033 1.94123 1.94430 1.93438 1.86856 1.88627 1.88640 1.93203 1.93491 1.90712 1.90203 1.89203 1.89483 1.94281 1.83689 1.94490 1.90429 1.92883 1.90326 3.11699 -0.02395 -1.06821 -3.12892 1.09371 1.35350 -2.80334 -0.61214 3.07780 1.07201 -1.16303 1.36461 -1.63227 -0.52087 2.76544 -2.78707 0.49924 -1.15829 2.00796 -2.73645 -0.62284 1.44415 -1.97733 2.15204 0.09403 1.01964 -1.13418 3.09100 -3.13358 -1.05552 1.04916 -1.00049 1.07756 -3.10094 1.10468 -3.10044 -0.99576 -1.00590 -3.10884 1.09247 3.12691 1.02397 -1.05791 1.02311 -1.07983 3.12147 3.13836 0.01950 -0.02868 3.13565 3.13197 -0.02326 0.01505 -3.14017 0.01663 3.13543 -3.12035 -0.00155 -3.13283 0.00812 0.00406 -3.13817 2.09928 -2.10074 0.00038 -1.03756 1.04560 -3.13646 -1.03093 1.08207 -3.11341 -3.11471 -1.00171 1.08600 1.02719 3.14019 -1.05528 0.01007 3.13643 -3.11776 0.00860 3.11931 -0.00666 -0.02161 3.13561 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00003 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00007 0.00002 -0.00001 0.00001 -0.00011 0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00046 0.00050 -0.00021 -0.00022 -0.00021 0.00008 0.00012 0.00011 -0.00023 -0.00028 -0.00031 0.00040 0.00001 0.00042 0.00003 0.00039 -0.00000 -0.00024 -0.00031 -0.00074 -0.00073 -0.00075 -0.00032 -0.00031 -0.00031 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 -0.00004 -0.00004 -0.00005 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00005 -0.00002 0.00002 0.00005 0.00004 0.00002 -0.00003 -0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00005 -0.00003 -0.00008 -0.00018 -0.00018 -0.00017 -0.00016 -0.00015 -0.00015 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 0.00006 -0.00002 -0.00003 0.00003 -0.00001 -0.00000 0.00003 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00007 0.00002 -0.00001 0.00001 -0.00011 0.00002 -0.00001 0.00004 0.00002 -0.00003 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00003 -0.00000 0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00046 0.00050 -0.00021 -0.00022 -0.00021 0.00008 0.00012 0.00011 -0.00023 -0.00028 -0.00031 0.00040 0.00001 0.00042 0.00003 0.00039 -0.00000 -0.00024 -0.00031 -0.00074 -0.00073 -0.00075 -0.00032 -0.00031 -0.00031 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 -0.00004 -0.00004 -0.00005 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00005 -0.00002 0.00002 0.00005 0.00004 0.00002 -0.00003 -0.00005 0.00002 -0.00001 0.00004 0.00001 -0.00001 -0.00005 -0.00003 -0.00008 -0.00018 -0.00018 -0.00017 -0.00016 -0.00015 -0.00015 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 0.00006 3.37938 3.44422 3.08549 3.02658 2.82507 3.09186 2.65351 2.77536 2.80338 1.91607 2.88798 2.88886 2.06259 2.06632 2.06923 2.06009 2.06345 2.06623 2.06926 2.62685 2.61754 2.63701 2.67229 2.84578 2.04580 2.85394 2.06371 2.06079 2.63305 2.04643 2.64466 2.04272 2.06963 2.06958 2.06141 2.06510 2.06448 2.06628 2.06086 2.06166 2.06078 1.80707 1.73544 1.87379 1.96259 2.03500 1.86304 1.98110 2.16413 2.12263 2.24823 2.01409 2.01275 1.93889 1.90878 1.85991 1.94474 1.90350 1.90584 1.91960 1.92376 1.94615 1.88626 1.89279 1.89393 1.94073 1.92430 1.92416 1.89509 1.89152 1.88676 2.11195 2.05764 2.11332 2.07031 2.08975 2.12311 2.10517 2.08681 2.09098 1.87485 1.90160 1.88020 1.94861 1.94947 1.90708 2.07777 2.09462 2.11072 2.04856 2.14252 2.09211 2.10727 2.06546 2.11035 1.94124 1.94429 1.93439 1.86856 1.88626 1.88641 1.93205 1.93492 1.90710 1.90202 1.89203 1.89483 1.94286 1.83690 1.94487 1.90427 1.92882 1.90325 3.11745 -0.02344 -1.06843 -3.12914 1.09350 1.35358 -2.80322 -0.61204 3.07757 1.07173 -1.16333 1.36501 -1.63227 -0.52045 2.76547 -2.78668 0.49923 -1.15853 2.00765 -2.73719 -0.62358 1.44341 -1.97765 2.15172 0.09372 1.01972 -1.13410 3.09108 -3.13351 -1.05544 1.04923 -1.00044 1.07763 -3.10088 1.10475 -3.10037 -0.99570 -1.00594 -3.10887 1.09242 3.12690 1.02397 -1.05793 1.02309 -1.07985 3.12144 3.13831 0.01948 -0.02866 3.13570 3.13201 -0.02323 0.01503 -3.14021 0.01665 3.13542 -3.12032 -0.00154 -3.13284 0.00807 0.00403 -3.13824 2.09910 -2.10092 0.00020 -1.03772 1.04545 -3.13662 -1.03101 1.08201 -3.11348 -3.11479 -1.00178 1.08592 1.02716 3.14017 -1.05531 0.01006 3.13642 -3.11776 0.00860 3.11932 -0.00665 -0.02156 3.13567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002698 0.000480 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.688309e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 585 A 566 A 566 888 585 81 81 1855.5737904219 41 41 41 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 -0.0465635673 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.019301 0.000000 5.972747 1.632760 0.000000 7.155017 1.601606 2.467427 0.000000 8.320410 1.494966 2.521377 2.635131 0.000000 6.772329 1.636128 2.717227 2.598463 2.619749 0.000000 6.194618 2.814313 3.615554 3.127013 4.023383 1.483484 0.000000 5.206845 3.801744 4.082615 4.339811 5.009512 2.483552 1.528257 0.000000 7.466707 3.849672 4.976047 3.996280 4.774309 2.457977 1.528716 2.525731 0.000000 4.568609 2.683625 1.404175 3.200521 3.837648 3.165345 3.549543 3.566187 5.061777 0.000000 2.742855 4.642272 3.709049 4.504848 6.019277 4.715393 4.295019 3.928876 5.686304 2.419807 0.000000 4.043588 3.340633 2.432094 3.201462 4.694721 3.708003 3.611502 3.674912 5.060256 1.390077 1.395450 0.000000 8.304565 2.681116 3.891551 1.468666 3.316357 3.247614 3.557861 5.004412 3.867741 4.618858 5.669015 4.478788 0.000000 4.096240 3.677866 2.389580 4.498634 4.623256 3.846369 4.210436 3.751562 5.711260 1.385143 2.816187 2.416440 5.890508 0.000000 1.788300 5.284327 4.185135 5.514221 6.554619 5.193977 4.848662 4.078291 6.266471 2.781215 1.414111 2.416076 6.758051 2.427627 0.000000 2.804442 4.884585 3.665752 5.502182 5.956016 4.822981 4.813171 4.002137 6.280200 2.394612 2.435055 2.779547 6.843055 1.393356 1.399492 0.000000 3.041911 5.666455 4.941369 5.152952 7.098723 5.700832 5.014165 4.750449 6.198810 3.793847 1.505923 2.509899 6.075567 4.321880 2.549921 3.826865 0.000000 8.842435 3.894720 4.769086 2.401207 4.457305 4.672494 4.848268 6.217150 5.164817 5.412072 6.134284 5.016611 1.510237 6.773852 7.380786 7.643233 6.271114 0.000000 1.822617 7.799918 6.673487 8.259234 8.942287 7.461879 7.048834 5.844907 8.315175 5.335031 4.168333 5.243989 9.489612 4.411627 2.836533 3.031358 4.797723 10.193454 0.000000 5.886220 2.831511 3.483879 2.602755 4.214026 2.077316 1.091474 2.148591 2.150718 3.315288 3.712537 3.004417 3.056291 4.229979 4.545651 4.764077 4.229946 4.129096 6.987218 0.000000 7.247998 2.264508 3.247551 3.495364 2.761876 1.013944 2.124956 2.755178 2.770929 3.744783 5.434657 4.498241 4.064414 4.135857 5.705049 5.135085 6.516980 5.534718 7.717895 2.969021 0.000000 5.078755 4.719626 4.988335 4.998515 5.991931 3.427741 2.161809 1.093448 2.748727 4.322530 4.091391 4.127619 5.518725 4.511775 4.269367 4.484466 4.606982 6.611902 5.832047 2.503571 3.758717 0.000000 5.830724 4.213757 4.567806 5.031415 5.186471 2.743446 2.165983 1.094989 2.788068 4.191012 4.834981 4.563091 5.654222 4.130304 4.760922 4.428486 5.758704 6.981495 6.170297 3.059473 2.597651 1.771317 0.000000 4.311508 3.703870 3.535923 4.300411 4.967542 2.757836 2.178428 1.090157 3.481378 2.744209 3.073881 2.920878 5.239716 2.757107 3.058955 2.913613 4.109360 6.353334 4.924561 2.484598 3.095984 1.771591 1.773572 0.000000 8.231735 3.773356 5.124525 3.680286 4.533398 2.702583 2.176321 3.480787 1.091928 5.438805 6.201956 5.411051 3.186520 6.268085 6.941012 6.970281 6.648360 4.456561 9.177645 2.493094 3.099599 3.753266 3.790468 4.326578 0.000000 7.380875 4.754850 5.740142 4.693725 5.793994 3.411243 2.165584 2.763519 1.093399 5.619331 5.797418 5.393928 4.500583 6.240045 6.394263 6.602189 6.084390 5.618055 8.312722 2.500600 3.776672 2.534263 3.132633 3.758745 1.774454 0.000000 7.960636 4.270002 5.411835 4.739600 4.967888 2.729176 2.166699 2.779506 1.095007 5.558121 6.383086 5.770400 4.657631 6.014548 6.776445 6.610863 7.030732 6.044176 8.599989 3.061489 2.625488 3.099583 2.593555 3.789970 1.773475 1.771618 0.000000 4.892478 3.206824 2.660607 2.559844 4.563518 3.758367 3.636690 4.083517 4.932739 2.142283 2.149661 1.082589 3.705116 3.390314 3.401807 3.862028 2.705618 4.041047 6.236590 2.802271 4.679687 4.474551 5.041505 3.564567 5.085130 5.253205 5.773489 0.000000 9.117506 2.780322 4.202896 2.095584 2.910210 3.376676 3.989223 5.470596 4.119682 5.157455 6.519561 5.263851 1.092061 6.343209 7.505121 7.421094 7.058123 2.165695 10.180214 3.754995 3.981114 6.089862 5.946368 5.770759 3.321597 4.901251 4.707037 4.594044 0.000000 8.111993 3.090718 4.345498 2.078815 3.926260 3.093378 2.989204 4.467071 3.022266 4.842605 5.607280 4.580352 1.090524 6.041620 6.679763 6.859478 5.906676 2.165139 9.321443 2.490094 3.917326 4.831140 5.134501 4.881414 2.302368 3.524458 3.910654 3.864750 1.779850 0.000000 4.963779 3.812130 2.601571 4.928782 4.442020 4.001284 4.639807 4.203384 6.062331 2.142881 3.898992 3.394506 6.301298 1.082925 3.412905 2.159988 5.404542 7.285655 4.960177 4.853638 4.049318 5.085649 4.329140 3.323704 6.603084 6.708944 6.199417 4.277415 6.585093 6.516139 0.000000 2.978757 5.729827 4.518607 6.491122 6.682774 5.569675 5.588446 4.599393 6.996035 3.365568 3.421840 3.860314 7.829746 2.130728 2.163659 1.080962 4.709851 8.685514 2.521157 5.671570 5.725884 5.051173 4.824275 3.554922 7.758398 7.307362 7.200406 4.942683 8.350592 7.828894 2.463359 0.000000 2.941615 6.171212 5.611456 5.707432 7.647429 5.921959 4.998721 4.553843 6.032150 4.434253 2.159030 3.238756 6.501324 4.830591 2.869591 4.187946 1.095199 6.789389 4.695614 4.290534 6.690000 4.169878 5.542479 4.045629 6.584485 5.744248 6.836312 3.468899 7.484948 6.153645 5.893057 4.960371 0.000000 2.954025 6.523695 5.623375 6.005801 7.902782 6.684968 6.077944 5.757410 7.290112 4.447030 2.161195 3.241113 6.972657 4.839680 2.875255 4.191044 1.095178 7.037326 4.721981 5.302468 7.483682 5.617007 6.727003 5.034107 7.730997 7.174460 8.110225 3.471525 7.958015 6.885488 5.906700 4.962773 1.761440 0.000000 4.129634 5.424595 4.893464 4.625207 6.843443 5.588367 4.915717 4.979190 5.995341 3.981459 2.150848 2.593092 5.392936 4.806474 3.448301 4.585898 1.090847 5.402983 5.867825 3.974271 6.498894 4.860047 6.047578 4.490466 6.278840 5.888297 6.929492 2.327296 6.429304 5.250134 5.864861 5.556642 1.769397 1.769464 0.000000 8.199099 4.243798 4.850222 2.644531 5.075829 4.937011 4.867125 6.094359 5.308185 5.225168 5.529158 4.566229 2.154444 6.598756 6.859131 7.303799 5.458302 1.092802 9.665174 3.969358 5.888086 6.363246 6.978116 6.151191 4.748058 5.598428 6.289502 3.513951 3.071935 2.507700 7.251083 8.373737 5.977331 6.176737 4.513357 0.000000 9.210817 4.035493 4.740804 2.670818 4.348333 5.126256 5.542681 6.870987 6.000210 5.536110 6.468793 5.268930 2.156259 6.893492 7.681819 7.850865 6.701806 1.092474 10.512104 4.869571 5.936797 7.370211 7.601663 6.888677 5.313541 6.551083 6.812055 4.320318 2.501120 3.072288 7.330360 8.880581 7.352605 7.369115 5.856647 1.778826 0.000000 9.748830 4.755833 5.782650 3.355631 5.196456 5.356540 5.440346 6.871399 5.468850 6.435937 7.079933 6.018783 2.136902 7.782513 8.340390 8.636143 7.112726 1.093426 11.129937 4.776832 6.160994 7.187898 7.597737 7.137593 4.618037 5.844704 6.327299 5.039471 2.507992 2.496632 8.280406 9.673934 7.539913 7.896003 6.201063 1.773229 1.774755 0.000000 2.440549 7.520285 6.528114 8.127085 8.621279 7.001106 6.586077 5.264181 7.778540 5.255997 4.397929 5.329846 9.318295 4.237090 3.051308 2.957593 5.179006 10.163138 1.090561 6.683124 7.142830 5.273419 5.432088 4.417512 8.701842 7.793732 7.946299 6.348587 9.939254 9.091011 4.661893 2.316397 4.984101 5.316288 6.207040 9.717438 10.530330 11.070404 0.000000 2.357524 8.834564 7.733045 9.230054 10.007107 8.445753 7.931654 6.682263 9.129556 6.376868 5.000979 6.178858 10.421204 5.496599 3.765883 4.111040 5.389411 11.082175 1.090977 7.847489 8.707430 6.538139 7.000573 5.829836 10.018555 9.031416 9.417249 7.124854 11.148592 10.204749 6.047982 3.599994 5.160825 5.192034 6.479561 10.497611 11.433139 11.995540 1.777214 0.000000 2.442102 7.847124 6.565874 8.378730 8.881532 7.693978 7.477828 6.368065 8.832371 5.291502 4.423150 5.360516 9.696690 4.260157 3.066055 2.963029 5.205303 10.374535 1.090518 7.414745 7.925055 6.513314 6.666822 5.367262 9.643302 8.943561 9.105725 6.383978 10.343523 9.646857 4.686602 2.297179 5.313345 5.034142 6.238836 9.884939 10.583709 11.362305 1.792225 1.776527 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4927,-.544,.4971;2.2907,.5014,-.9733;.9602,.1318,-1.8444;2.6016,-.9387,-.3451;3.3067,1.0511,-1.9223;1.9599,1.5007,.2792;1.3567,1.1745,1.5947;-.0221,1.8171,1.742;2.3023,1.6196,2.7103;-.3195,-.0351,-1.2909;-1.8687,-1.2472,.1184;-.5951,-1.0912,-.4301;3.7878,-1.1756,.4878;-1.3051,.8681,-1.6532;-2.8768,-.3209,-.2358;-2.5866,.7182,-1.1273;-2.1381,-2.3826,1.0702;4.0942,-2.6532,.4284;-5.4599,.8493,-.1702;1.2492,.0888,1.6272;2.0772,2.4897,.0892;-.446,1.5722,2.7197;.0585,2.9068,1.67;-.7096,1.4692,.9709;3.2815,1.147,2.61;1.8865,1.3559,3.6866;2.4386,2.7057,2.6807;.1925,-1.786,-.1676;4.6162,-.5766,.1038;3.5508,-.8534,1.5024;-1.0714,1.6838,-2.3261;-3.3458,1.4323,-1.4139;-2.4683,-2.0118,2.0464;-2.9274,-3.0415,.693;-1.24,-2.9828,1.2223;3.2454,-3.2385,.7906;4.3281,-2.9612,-.5933;4.958,-2.8684,1.0633;-5.0329,1.8073,.1285;-6.4522,.7474,.2717;-5.546,.791,-1.2557; 0.5333300 0.1695499 0.1677715 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= 566 RedAO= T EigKep= 1.27D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.61D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02519799566 -1529.02519800 1 1.524456887941e+03 -7.310238830879e+03 2.401214774353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12702 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= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.92D-14 1.00D-09 XBig12= 2.38D+02 8.74D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.92D-14 1.00D-09 XBig12= 2.83D+01 1.16D+00. 123 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 3.34D-01 8.38D-02. 123 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 1.20D-03 3.10D-03. 123 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 2.42D-06 9.11D-05. 99 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 3.33D-09 3.37D-06. 32 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 4.02D-12 1.84D-07. 3 vectors produced by pass 7 Test12= 3.92D-14 1.00D-09 XBig12= 4.80D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 749 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.169 -11.919 286.771 -26.017 -32.927 274.874 353.236 -8.588 294.727 -30.879 -38.476 282.769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49559.100S Thu Sep 5 17:41:26 2024 -88.85384 -77.19551 -19.16555 -19.15710 -19.09691 -14.32328 -10.24056 -10.22927 -10.21221 -10.21088 -10.19430 -10.19064 -10.18170 -10.17843 -10.17748 -10.16353 -10.15954 -10.15294 -10.15111 -7.93979 -6.67581 -5.90374 -5.89964 -5.89394 -4.83842 -4.83799 -4.83617 -1.09572 -1.04718 -0.98607 -0.91219 -0.87518 -0.80336 -0.78168 -0.77408 -0.76233 -0.73987 -0.69445 -0.68383 -0.66887 -0.63940 -0.61105 -0.60629 -0.59740 -0.57949 -0.54443 -0.52753 -0.49770 -0.48346 -0.48136 -0.47116 -0.45555 -0.45102 -0.44312 -0.43357 -0.42636 -0.42507 -0.41793 -0.41702 -0.41452 -0.40813 -0.39781 -0.38840 -0.38393 -0.38276 -0.38043 -0.37284 -0.36621 -0.36243 -0.35113 -0.34562 -0.34174 -0.33893 -0.32920 -0.32392 -0.31806 -0.30826 -0.28671 -0.26626 -0.25912 -0.21419 -0.02121 -0.01606 0.00107 0.00612 0.01188 0.02123 0.02240 0.02387 0.03795 0.03970 0.04013 0.04282 0.04843 0.05053 0.05495 0.05695 0.06204 0.06420 0.06668 0.07295 0.07559 0.07765 0.08169 0.08433 0.08742 0.08914 0.09234 0.09604 0.09978 0.10447 0.10599 0.10815 0.11318 0.11354 0.11604 0.11919 0.12058 0.12349 0.12695 0.13313 0.13473 0.13851 0.14279 0.14400 0.14565 0.15182 0.15370 0.15598 0.16331 0.16509 0.16700 0.16998 0.17756 0.17940 0.18388 0.18608 0.18728 0.19373 0.19573 0.19757 0.20146 0.20639 0.20687 0.20890 0.21207 0.21532 0.21601 0.21945 0.22243 0.22832 0.23070 0.23429 0.23906 0.24084 0.24225 0.24631 0.24847 0.25039 0.25358 0.25939 0.26130 0.26322 0.26786 0.27241 0.27468 0.28043 0.28298 0.28338 0.28650 0.29315 0.29912 0.30179 0.30552 0.30805 0.31094 0.31132 0.31489 0.31824 0.32302 0.32424 0.33083 0.33843 0.34294 0.34872 0.35287 0.35826 0.36399 0.37019 0.37145 0.37837 0.38533 0.38678 0.38952 0.39925 0.40368 0.41073 0.41673 0.42141 0.42702 0.43628 0.43898 0.44295 0.45341 0.46099 0.46853 0.47935 0.48822 0.50026 0.50785 0.51185 0.52075 0.52855 0.53456 0.53887 0.54478 0.55147 0.55585 0.56525 0.56660 0.57040 0.58454 0.58632 0.59227 0.59564 0.60751 0.61268 0.61744 0.62111 0.62616 0.63214 0.63790 0.64432 0.65056 0.65719 0.66634 0.67001 0.67640 0.68114 0.68892 0.69049 0.69077 0.70188 0.70619 0.71034 0.71682 0.72315 0.72710 0.73303 0.73895 0.74350 0.75108 0.75275 0.75497 0.76141 0.77470 0.77970 0.78672 0.79382 0.79643 0.79859 0.80076 0.81991 0.82507 0.83568 0.84387 0.85540 0.85923 0.87156 0.88093 0.88877 0.90464 0.90667 0.92049 0.92198 0.93783 0.94330 0.94485 0.95526 0.96094 0.98053 0.98466 1.00255 1.00551 1.01931 1.02982 1.03516 1.03687 1.04818 1.05885 1.06614 1.07184 1.08076 1.09569 1.10613 1.10909 1.11297 1.12114 1.12661 1.13708 1.15386 1.16506 1.17539 1.18087 1.18644 1.20042 1.20971 1.22344 1.24961 1.26143 1.26984 1.27484 1.30151 1.30470 1.32591 1.33548 1.35139 1.35747 1.35897 1.38728 1.43897 1.44934 1.45140 1.45926 1.46843 1.47233 1.47714 1.48491 1.49859 1.50573 1.50908 1.52460 1.53149 1.53665 1.54737 1.54888 1.55737 1.56417 1.57480 1.57858 1.58224 1.58900 1.59824 1.60071 1.60916 1.61609 1.62143 1.63013 1.63958 1.64559 1.64937 1.65538 1.66536 1.66857 1.67286 1.68159 1.69524 1.69568 1.70561 1.71361 1.72060 1.73096 1.75395 1.76445 1.77318 1.78240 1.78914 1.78951 1.79677 1.80891 1.81528 1.81769 1.82562 1.83411 1.83955 1.86382 1.88162 1.88678 1.89401 1.89880 1.91316 1.92119 1.93819 1.96523 1.97249 1.97737 1.98599 1.99367 2.01206 2.03000 2.03805 2.04022 2.05096 2.05911 2.06432 2.07468 2.09778 2.10478 2.10612 2.11700 2.13469 2.14810 2.16036 2.17890 2.18791 2.19274 2.20189 2.20779 2.23448 2.24360 2.25889 2.28655 2.30416 2.31285 2.32482 2.33732 2.34218 2.36772 2.38014 2.40063 2.42554 2.42700 2.45375 2.46566 2.47551 2.48262 2.49099 2.49486 2.50205 2.51702 2.52143 2.53728 2.53934 2.54687 2.55471 2.56203 2.57972 2.58353 2.58620 2.59600 2.59640 2.60071 2.61364 2.62969 2.64076 2.64915 2.66108 2.66792 2.69546 2.70205 2.71793 2.72246 2.72478 2.73366 2.73677 2.74561 2.77112 2.77939 2.79215 2.79627 2.80354 2.82503 2.84095 2.84433 2.84923 2.85602 2.86916 2.88037 2.89112 2.89756 2.90877 2.91872 2.93566 2.95071 2.95351 2.96673 2.97436 2.98885 2.99549 3.01314 3.03176 3.04664 3.07041 3.08030 3.10360 3.12500 3.13396 3.14961 3.18420 3.19829 3.21348 3.24238 3.26441 3.27656 3.29284 3.34153 3.37259 3.39509 3.45429 3.46290 3.56781 3.58737 3.60572 3.65257 3.71019 3.74623 3.75253 3.78822 3.79742 3.81125 3.81926 3.82371 3.82529 3.83429 3.85698 3.86136 3.89896 3.97799 3.99605 4.08647 4.11045 4.15465 4.18851 4.23782 4.32789 4.33906 4.41672 4.80535 4.84678 5.04930 5.07180 5.09585 5.12508 5.14587 5.18215 5.26932 5.49177 5.65280 7.33495 7.99939 14.01518 14.03924 14.17386 17.33322 17.53178 17.54886 23.57854 23.81625 23.86880 23.91495 23.92224 23.93468 23.97894 23.98362 23.99188 24.00498 24.04846 24.10015 24.18173 35.55856 49.91268 49.94957 49.96139 163.44705 189.17780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.543548 0.776705 -0.185252 -0.255602 -0.416399 -0.445299 0.206716 -0.790979 -0.497269 -0.544540 0.244591 0.073606 -0.206550 -0.142546 0.022794 0.138501 -0.473243 -0.516460 -0.544505 0.170395 0.347407 0.161517 0.162885 0.183020 0.158643 0.159202 0.159994 0.182206 0.207956 0.198678 0.168100 0.179917 0.184753 0.186946 0.165585 0.159462 0.166978 0.170279 0.207069 0.207609 0.210674 -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 S P O O O N C C C C C C C C C C C C C -0.543548 0.776705 -0.185252 -0.255602 -0.416399 -0.097892 0.377112 -0.283556 -0.019430 -0.544540 0.244591 0.255812 0.200084 0.025554 0.022794 0.318419 0.064041 -0.019741 0.080848 0.00000 -1.51599833e+00 2.42868733e-01 3.01633153e+00 3.58169358e+02 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Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] 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 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3596,-.8543,-.8832;2.137,.7426,1.2418;.6434,1.3315,1.5389;2.3966,1.3988,-.196;3.0252,1.197,2.3551;2.1378,-.8793,1.0268;1.7412,-1.6587,-.1716;.4859,-2.4864,.1013;2.9086,-2.5429,-.6104;-.5308,.8217,.9618;-1.9319,.4193,-.9697;-.7639,.9323,-.4041;3.6774,1.2369,-.8963;-1.4622,.2323,1.8007;-2.8814,-.1963,-.1216;-2.6412,-.2712,1.2551;-2.1514,.5257,-2.4557;3.809,2.3847,-1.869;-5.2735,-1.5807,.5164;1.5257,-.9327,-.9576;2.3253,-1.4282,1.8585;.2148,-3.059,-.7899;.6688,-3.1937,.917;-.3585,-1.8535,.3748;3.7992,-1.9463,-.8186;2.6433,-3.0996,-1.5132;3.153,-3.2653,.1754;-.0214,1.4025,-1.0363;4.4856,1.2365,-.1618;3.6563,.2745,-1.4087;-1.2633,.1564,2.8625;-3.3579,-.7331,1.9195;-2.2652,-.4636,-2.9115;-3.0601,1.092,-2.6859;-1.3099,1.0255,-2.9374;2.9785,2.3862,-2.5792;3.8273,3.3413,-1.3417;4.7421,2.2779,-2.429;-4.7011,-2.3773,.993;-6.1789,-2.004,.0791;-5.5528,-.821,1.2473; 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 Fenamiphos CONF348 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 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 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 585 A 566 A 566 888 585 81 81 1855.5737904219 41 41 41 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 -0.0465635673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.019301 0.000000 5.972747 1.632760 0.000000 7.155017 1.601606 2.467427 0.000000 8.320410 1.494966 2.521377 2.635131 0.000000 6.772329 1.636128 2.717227 2.598463 2.619749 0.000000 6.194618 2.814313 3.615554 3.127013 4.023383 1.483484 0.000000 5.206845 3.801744 4.082615 4.339811 5.009512 2.483552 1.528257 0.000000 7.466707 3.849672 4.976047 3.996280 4.774309 2.457977 1.528716 2.525731 0.000000 4.568609 2.683625 1.404175 3.200521 3.837648 3.165345 3.549543 3.566187 5.061777 0.000000 2.742855 4.642272 3.709049 4.504848 6.019277 4.715393 4.295019 3.928876 5.686304 2.419807 0.000000 4.043588 3.340633 2.432094 3.201462 4.694721 3.708003 3.611502 3.674912 5.060256 1.390077 1.395450 0.000000 8.304565 2.681116 3.891551 1.468666 3.316357 3.247614 3.557861 5.004412 3.867741 4.618858 5.669015 4.478788 0.000000 4.096240 3.677866 2.389580 4.498634 4.623256 3.846369 4.210436 3.751562 5.711260 1.385143 2.816187 2.416440 5.890508 0.000000 1.788300 5.284327 4.185135 5.514221 6.554619 5.193977 4.848662 4.078291 6.266471 2.781215 1.414111 2.416076 6.758051 2.427627 0.000000 2.804442 4.884585 3.665752 5.502182 5.956016 4.822981 4.813171 4.002137 6.280200 2.394612 2.435055 2.779547 6.843055 1.393356 1.399492 0.000000 3.041911 5.666455 4.941369 5.152952 7.098723 5.700832 5.014165 4.750449 6.198810 3.793847 1.505923 2.509899 6.075567 4.321880 2.549921 3.826865 0.000000 8.842435 3.894720 4.769086 2.401207 4.457305 4.672494 4.848268 6.217150 5.164817 5.412072 6.134284 5.016611 1.510237 6.773852 7.380786 7.643233 6.271114 0.000000 1.822617 7.799918 6.673487 8.259234 8.942287 7.461879 7.048834 5.844907 8.315175 5.335031 4.168333 5.243989 9.489612 4.411627 2.836533 3.031358 4.797723 10.193454 0.000000 5.886220 2.831511 3.483879 2.602755 4.214026 2.077316 1.091474 2.148591 2.150718 3.315288 3.712537 3.004417 3.056291 4.229979 4.545651 4.764077 4.229946 4.129096 6.987218 0.000000 7.247998 2.264508 3.247551 3.495364 2.761876 1.013944 2.124956 2.755178 2.770929 3.744783 5.434657 4.498241 4.064414 4.135857 5.705049 5.135085 6.516980 5.534718 7.717895 2.969021 0.000000 5.078755 4.719626 4.988335 4.998515 5.991931 3.427741 2.161809 1.093448 2.748727 4.322530 4.091391 4.127619 5.518725 4.511775 4.269367 4.484466 4.606982 6.611902 5.832047 2.503571 3.758717 0.000000 5.830724 4.213757 4.567806 5.031415 5.186471 2.743446 2.165983 1.094989 2.788068 4.191012 4.834981 4.563091 5.654222 4.130304 4.760922 4.428486 5.758704 6.981495 6.170297 3.059473 2.597651 1.771317 0.000000 4.311508 3.703870 3.535923 4.300411 4.967542 2.757836 2.178428 1.090157 3.481378 2.744209 3.073881 2.920878 5.239716 2.757107 3.058955 2.913613 4.109360 6.353334 4.924561 2.484598 3.095984 1.771591 1.773572 0.000000 8.231735 3.773356 5.124525 3.680286 4.533398 2.702583 2.176321 3.480787 1.091928 5.438805 6.201956 5.411051 3.186520 6.268085 6.941012 6.970281 6.648360 4.456561 9.177645 2.493094 3.099599 3.753266 3.790468 4.326578 0.000000 7.380875 4.754850 5.740142 4.693725 5.793994 3.411243 2.165584 2.763519 1.093399 5.619331 5.797418 5.393928 4.500583 6.240045 6.394263 6.602189 6.084390 5.618055 8.312722 2.500600 3.776672 2.534263 3.132633 3.758745 1.774454 0.000000 7.960636 4.270002 5.411835 4.739600 4.967888 2.729176 2.166699 2.779506 1.095007 5.558121 6.383086 5.770400 4.657631 6.014548 6.776445 6.610863 7.030732 6.044176 8.599989 3.061489 2.625488 3.099583 2.593555 3.789970 1.773475 1.771618 0.000000 4.892478 3.206824 2.660607 2.559844 4.563518 3.758367 3.636690 4.083517 4.932739 2.142283 2.149661 1.082589 3.705116 3.390314 3.401807 3.862028 2.705618 4.041047 6.236590 2.802271 4.679687 4.474551 5.041505 3.564567 5.085130 5.253205 5.773489 0.000000 9.117506 2.780322 4.202896 2.095584 2.910210 3.376676 3.989223 5.470596 4.119682 5.157455 6.519561 5.263851 1.092061 6.343209 7.505121 7.421094 7.058123 2.165695 10.180214 3.754995 3.981114 6.089862 5.946368 5.770759 3.321597 4.901251 4.707037 4.594044 0.000000 8.111993 3.090718 4.345498 2.078815 3.926260 3.093378 2.989204 4.467071 3.022266 4.842605 5.607280 4.580352 1.090524 6.041620 6.679763 6.859478 5.906676 2.165139 9.321443 2.490094 3.917326 4.831140 5.134501 4.881414 2.302368 3.524458 3.910654 3.864750 1.779850 0.000000 4.963779 3.812130 2.601571 4.928782 4.442020 4.001284 4.639807 4.203384 6.062331 2.142881 3.898992 3.394506 6.301298 1.082925 3.412905 2.159988 5.404542 7.285655 4.960177 4.853638 4.049318 5.085649 4.329140 3.323704 6.603084 6.708944 6.199417 4.277415 6.585093 6.516139 0.000000 2.978757 5.729827 4.518607 6.491122 6.682774 5.569675 5.588446 4.599393 6.996035 3.365568 3.421840 3.860314 7.829746 2.130728 2.163659 1.080962 4.709851 8.685514 2.521157 5.671570 5.725884 5.051173 4.824275 3.554922 7.758398 7.307362 7.200406 4.942683 8.350592 7.828894 2.463359 0.000000 2.941615 6.171212 5.611456 5.707432 7.647429 5.921959 4.998721 4.553843 6.032150 4.434253 2.159030 3.238756 6.501324 4.830591 2.869591 4.187946 1.095199 6.789389 4.695614 4.290534 6.690000 4.169878 5.542479 4.045629 6.584485 5.744248 6.836312 3.468899 7.484948 6.153645 5.893057 4.960371 0.000000 2.954025 6.523695 5.623375 6.005801 7.902782 6.684968 6.077944 5.757410 7.290112 4.447030 2.161195 3.241113 6.972657 4.839680 2.875255 4.191044 1.095178 7.037326 4.721981 5.302468 7.483682 5.617007 6.727003 5.034107 7.730997 7.174460 8.110225 3.471525 7.958015 6.885488 5.906700 4.962773 1.761440 0.000000 4.129634 5.424595 4.893464 4.625207 6.843443 5.588367 4.915717 4.979190 5.995341 3.981459 2.150848 2.593092 5.392936 4.806474 3.448301 4.585898 1.090847 5.402983 5.867825 3.974271 6.498894 4.860047 6.047578 4.490466 6.278840 5.888297 6.929492 2.327296 6.429304 5.250134 5.864861 5.556642 1.769397 1.769464 0.000000 8.199099 4.243798 4.850222 2.644531 5.075829 4.937011 4.867125 6.094359 5.308185 5.225168 5.529158 4.566229 2.154444 6.598756 6.859131 7.303799 5.458302 1.092802 9.665174 3.969358 5.888086 6.363246 6.978116 6.151191 4.748058 5.598428 6.289502 3.513951 3.071935 2.507700 7.251083 8.373737 5.977331 6.176737 4.513357 0.000000 9.210817 4.035493 4.740804 2.670818 4.348333 5.126256 5.542681 6.870987 6.000210 5.536110 6.468793 5.268930 2.156259 6.893492 7.681819 7.850865 6.701806 1.092474 10.512104 4.869571 5.936797 7.370211 7.601663 6.888677 5.313541 6.551083 6.812055 4.320318 2.501120 3.072288 7.330360 8.880581 7.352605 7.369115 5.856647 1.778826 0.000000 9.748830 4.755833 5.782650 3.355631 5.196456 5.356540 5.440346 6.871399 5.468850 6.435937 7.079933 6.018783 2.136902 7.782513 8.340390 8.636143 7.112726 1.093426 11.129937 4.776832 6.160994 7.187898 7.597737 7.137593 4.618037 5.844704 6.327299 5.039471 2.507992 2.496632 8.280406 9.673934 7.539913 7.896003 6.201063 1.773229 1.774755 0.000000 2.440549 7.520285 6.528114 8.127085 8.621279 7.001106 6.586077 5.264181 7.778540 5.255997 4.397929 5.329846 9.318295 4.237090 3.051308 2.957593 5.179006 10.163138 1.090561 6.683124 7.142830 5.273419 5.432088 4.417512 8.701842 7.793732 7.946299 6.348587 9.939254 9.091011 4.661893 2.316397 4.984101 5.316288 6.207040 9.717438 10.530330 11.070404 0.000000 2.357524 8.834564 7.733045 9.230054 10.007107 8.445753 7.931654 6.682263 9.129556 6.376868 5.000979 6.178858 10.421204 5.496599 3.765883 4.111040 5.389411 11.082175 1.090977 7.847489 8.707430 6.538139 7.000573 5.829836 10.018555 9.031416 9.417249 7.124854 11.148592 10.204749 6.047982 3.599994 5.160825 5.192034 6.479561 10.497611 11.433139 11.995540 1.777214 0.000000 2.442102 7.847124 6.565874 8.378730 8.881532 7.693978 7.477828 6.368065 8.832371 5.291502 4.423150 5.360516 9.696690 4.260157 3.066055 2.963029 5.205303 10.374535 1.090518 7.414745 7.925055 6.513314 6.666822 5.367262 9.643302 8.943561 9.105725 6.383978 10.343523 9.646857 4.686602 2.297179 5.313345 5.034142 6.238836 9.884939 10.583709 11.362305 1.792225 1.776527 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4927,-.544,.4971;2.2907,.5014,-.9733;.9602,.1318,-1.8444;2.6016,-.9387,-.3451;3.3067,1.0511,-1.9223;1.9599,1.5007,.2792;1.3567,1.1745,1.5947;-.0221,1.8171,1.742;2.3023,1.6196,2.7103;-.3195,-.0351,-1.2909;-1.8687,-1.2472,.1184;-.5951,-1.0912,-.4301;3.7878,-1.1756,.4878;-1.3051,.8681,-1.6532;-2.8768,-.3209,-.2358;-2.5866,.7182,-1.1273;-2.1381,-2.3826,1.0702;4.0942,-2.6532,.4284;-5.4599,.8493,-.1702;1.2492,.0888,1.6272;2.0772,2.4897,.0892;-.446,1.5722,2.7197;.0585,2.9068,1.67;-.7096,1.4692,.9709;3.2815,1.147,2.61;1.8865,1.3559,3.6866;2.4386,2.7057,2.6807;.1925,-1.786,-.1676;4.6162,-.5766,.1038;3.5508,-.8534,1.5024;-1.0714,1.6838,-2.3261;-3.3458,1.4323,-1.4139;-2.4683,-2.0118,2.0464;-2.9274,-3.0415,.693;-1.24,-2.9828,1.2223;3.2454,-3.2385,.7906;4.3281,-2.9612,-.5933;4.958,-2.8684,1.0633;-5.0329,1.8073,.1285;-6.4522,.7474,.2717;-5.546,.791,-1.2557; 0.5333300 0.1695499 0.1677715 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= 566 RedAO= T EigKep= 1.27D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.61D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02519799564 -1529.02519800 1 1.524456887807e+03 -7.310238831365e+03 2.401214774973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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. PT458.200S Thu Sep 5 17:42:25 2024 -88.85384 -77.19551 -19.16555 -19.15710 -19.09691 -14.32328 -10.24056 -10.22927 -10.21221 -10.21088 -10.19430 -10.19064 -10.18170 -10.17843 -10.17748 -10.16353 -10.15954 -10.15294 -10.15111 -7.93979 -6.67581 -5.90374 -5.89964 -5.89394 -4.83842 -4.83799 -4.83617 -1.09572 -1.04718 -0.98607 -0.91219 -0.87518 -0.80336 -0.78168 -0.77408 -0.76233 -0.73987 -0.69445 -0.68383 -0.66887 -0.63940 -0.61105 -0.60629 -0.59740 -0.57949 -0.54443 -0.52753 -0.49770 -0.48346 -0.48136 -0.47116 -0.45555 -0.45102 -0.44312 -0.43357 -0.42636 -0.42507 -0.41793 -0.41702 -0.41452 -0.40813 -0.39781 -0.38840 -0.38393 -0.38276 -0.38043 -0.37284 -0.36621 -0.36243 -0.35113 -0.34562 -0.34174 -0.33893 -0.32920 -0.32392 -0.31806 -0.30826 -0.28671 -0.26626 -0.25912 -0.21419 -0.02121 -0.01606 0.00107 0.00612 0.01188 0.02123 0.02240 0.02387 0.03795 0.03970 0.04013 0.04282 0.04843 0.05053 0.05495 0.05695 0.06204 0.06420 0.06668 0.07295 0.07559 0.07765 0.08169 0.08433 0.08742 0.08914 0.09234 0.09604 0.09978 0.10447 0.10599 0.10815 0.11318 0.11354 0.11604 0.11919 0.12058 0.12349 0.12695 0.13313 0.13473 0.13851 0.14279 0.14400 0.14565 0.15182 0.15370 0.15598 0.16331 0.16509 0.16700 0.16998 0.17756 0.17940 0.18388 0.18608 0.18728 0.19373 0.19573 0.19757 0.20146 0.20639 0.20687 0.20890 0.21207 0.21532 0.21601 0.21945 0.22243 0.22832 0.23070 0.23429 0.23906 0.24084 0.24225 0.24631 0.24847 0.25039 0.25358 0.25939 0.26130 0.26322 0.26786 0.27241 0.27468 0.28043 0.28298 0.28338 0.28650 0.29315 0.29912 0.30179 0.30552 0.30805 0.31094 0.31132 0.31489 0.31824 0.32302 0.32424 0.33083 0.33843 0.34294 0.34872 0.35287 0.35826 0.36399 0.37019 0.37145 0.37837 0.38533 0.38678 0.38952 0.39925 0.40368 0.41073 0.41673 0.42141 0.42702 0.43628 0.43898 0.44295 0.45341 0.46099 0.46853 0.47935 0.48822 0.50026 0.50785 0.51185 0.52075 0.52855 0.53456 0.53887 0.54478 0.55147 0.55585 0.56525 0.56660 0.57040 0.58454 0.58632 0.59227 0.59564 0.60751 0.61268 0.61744 0.62111 0.62616 0.63214 0.63790 0.64432 0.65056 0.65719 0.66634 0.67001 0.67640 0.68114 0.68892 0.69049 0.69077 0.70188 0.70619 0.71034 0.71682 0.72315 0.72710 0.73303 0.73895 0.74350 0.75108 0.75275 0.75497 0.76141 0.77470 0.77970 0.78672 0.79382 0.79643 0.79859 0.80076 0.81991 0.82507 0.83568 0.84387 0.85540 0.85923 0.87156 0.88093 0.88877 0.90464 0.90667 0.92049 0.92198 0.93783 0.94330 0.94485 0.95526 0.96094 0.98053 0.98466 1.00255 1.00551 1.01931 1.02982 1.03516 1.03687 1.04818 1.05885 1.06614 1.07184 1.08076 1.09569 1.10613 1.10909 1.11297 1.12114 1.12661 1.13708 1.15386 1.16506 1.17539 1.18087 1.18644 1.20042 1.20971 1.22344 1.24961 1.26143 1.26984 1.27484 1.30151 1.30470 1.32591 1.33548 1.35139 1.35747 1.35897 1.38728 1.43897 1.44934 1.45140 1.45926 1.46843 1.47233 1.47714 1.48491 1.49859 1.50573 1.50908 1.52460 1.53149 1.53665 1.54737 1.54888 1.55737 1.56417 1.57480 1.57858 1.58224 1.58900 1.59824 1.60071 1.60916 1.61609 1.62143 1.63013 1.63958 1.64559 1.64937 1.65538 1.66536 1.66857 1.67286 1.68159 1.69524 1.69568 1.70561 1.71361 1.72060 1.73096 1.75395 1.76445 1.77318 1.78240 1.78914 1.78951 1.79677 1.80891 1.81528 1.81769 1.82562 1.83411 1.83955 1.86382 1.88162 1.88678 1.89401 1.89880 1.91316 1.92119 1.93819 1.96523 1.97249 1.97737 1.98599 1.99367 2.01206 2.03000 2.03805 2.04022 2.05096 2.05911 2.06432 2.07468 2.09778 2.10478 2.10612 2.11700 2.13469 2.14810 2.16036 2.17890 2.18791 2.19274 2.20189 2.20779 2.23448 2.24360 2.25889 2.28655 2.30416 2.31285 2.32482 2.33732 2.34218 2.36772 2.38014 2.40063 2.42554 2.42700 2.45375 2.46566 2.47551 2.48262 2.49099 2.49486 2.50205 2.51702 2.52143 2.53728 2.53934 2.54687 2.55471 2.56203 2.57972 2.58353 2.58620 2.59600 2.59640 2.60071 2.61364 2.62969 2.64076 2.64915 2.66108 2.66792 2.69546 2.70205 2.71793 2.72246 2.72478 2.73366 2.73677 2.74561 2.77112 2.77939 2.79215 2.79627 2.80354 2.82503 2.84095 2.84433 2.84923 2.85602 2.86916 2.88037 2.89112 2.89756 2.90877 2.91872 2.93566 2.95071 2.95351 2.96673 2.97436 2.98885 2.99549 3.01314 3.03176 3.04664 3.07041 3.08030 3.10360 3.12500 3.13396 3.14961 3.18420 3.19829 3.21348 3.24238 3.26441 3.27656 3.29284 3.34153 3.37259 3.39509 3.45429 3.46290 3.56781 3.58737 3.60572 3.65257 3.71019 3.74623 3.75253 3.78822 3.79742 3.81125 3.81926 3.82371 3.82529 3.83429 3.85698 3.86136 3.89896 3.97799 3.99605 4.08647 4.11045 4.15465 4.18851 4.23782 4.32789 4.33906 4.41672 4.80535 4.84678 5.04930 5.07180 5.09585 5.12508 5.14587 5.18215 5.26932 5.49177 5.65280 7.33495 7.99939 14.01518 14.03924 14.17386 17.33322 17.53178 17.54886 23.57854 23.81625 23.86880 23.91495 23.92224 23.93468 23.97894 23.98362 23.99188 24.00498 24.04846 24.10015 24.18173 35.55856 49.91268 49.94957 49.96139 163.44705 189.17780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.543548 0.776705 -0.185252 -0.255602 -0.416399 -0.445299 0.206717 -0.790979 -0.497269 -0.544541 0.244591 0.073606 -0.206550 -0.142546 0.022794 0.138501 -0.473243 -0.516460 -0.544505 0.170395 0.347407 0.161517 0.162885 0.183020 0.158643 0.159202 0.159994 0.182206 0.207956 0.198678 0.168100 0.179917 0.184753 0.186946 0.165585 0.159462 0.166978 0.170279 0.207069 0.207609 0.210674 -0.00000 -3.8533 0.6173 7.6668 8.6028 -126.0189 -121.2558 -142.0654 -18.5161 26.9244 0.3653 3.7612 8.5242 -12.2854 -18.5161 26.9244 0.3653 -72.7740 13.4221 33.1876 13.9053 1.0826 56.3423 -22.7849 -4.2349 8.8595 23.8007 -6197.9475 -1466.8282 -1464.3981 -481.1328 310.8207 -3.6828 -14.3337 87.9922 7.7195 -1362.1978 -1500.6148 -495.8048 23.5975 29.9221 -62.3847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Fenamiphos CONF348 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.025198 RMSD=4.127e-09 Dipole=-0.9333726,-2.5152562,-2.0634439 Quadrupole=6.4224105,-2.146363,-4.2760476,-2.2449982,-21.5442565,-12.4390737 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.3595581987 -0.8543437204 -0.8832158534 0 2.1369651806 0.7425933189 1.241771057 0 0.6433656511 1.3314707262 1.5389066641 0 2.3965851477 1.3987693008 -0.1959958867 0 3.025192668 1.1970030622 2.3550932872 0 2.1378008375 -0.8793498023 1.0267934988 0 1.7412498923 -1.6587048507 -0.1715710275 0 0.4858730206 -2.4864244688 0.101334299 0 2.9086048381 -2.5428543776 -0.6103576648 0 -0.5308429233 0.8216857845 0.9617919271 0 -1.9318951344 0.4193235501 -0.9696906253 0 -0.7638629098 0.9322928507 -0.4041443093 0 3.6773725486 1.2369175171 -0.8962591167 0 -1.4621773298 0.2322771654 1.8007402718 0 -2.8813611895 -0.1963431356 -0.1216469064 0 -2.6412362473 -0.2712019983 1.2550574171 0 -2.1514143741 0.5257065783 -2.4557246886 0 3.8090250442 2.3846699986 -1.8689596202 0 -5.2734927636 -1.5807081728 0.5164447065 0 1.525670423 -0.9327220798 -0.9575675924 0 2.3252912646 -1.4281618548 1.8584990807 0 0.2147547835 -3.0590432484 -0.7898620167 0 0.6687545744 -3.1937270771 0.9169797759 0 -0.3585313588 -1.8534681418 0.3748120551 0 3.7991711313 -1.9463255429 -0.8185699781 0 2.643250582 -3.0995774452 -1.5132245353 0 3.1529859823 -3.265323313 0.1753633518 0 -0.0213911553 1.4024691165 -1.0363385102 0 4.4855997152 1.2365242452 -0.1618442182 0 3.6562963094 0.2745326035 -1.4087173179 0 -1.2633037129 0.156407108 2.8625406677 0 -3.3579280543 -0.7331430219 1.9194684316 0 -2.2651930814 -0.4636135181 -2.9115316997 0 -3.0601431274 1.0919625652 -2.6859010054 0 -1.3099013661 1.0255187535 -2.9373792486 0 2.9785400812 2.3861828899 -2.5792475425 0 3.8273394571 3.3413238356 -1.3417230392 0 4.7420663666 2.2778713612 -2.4289664754 0 -4.7010927285 -2.3773064307 0.993008193 0 -6.1789171976 -2.0040174154 0.0791266465 0 -5.5527963385 -0.8210199703 1.2472611301 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3596,-.8543,-.8832;2.137,.7426,1.2418;.6434,1.3315,1.5389;2.3966,1.3988,-.196;3.0252,1.197,2.3551;2.1378,-.8793,1.0268;1.7412,-1.6587,-.1716;.4859,-2.4864,.1013;2.9086,-2.5429,-.6104;-.5308,.8217,.9618;-1.9319,.4193,-.9697;-.7639,.9323,-.4041;3.6774,1.2369,-.8963;-1.4622,.2323,1.8007;-2.8814,-.1963,-.1216;-2.6412,-.2712,1.2551;-2.1514,.5257,-2.4557;3.809,2.3847,-1.869;-5.2735,-1.5807,.5164;1.5257,-.9327,-.9576;2.3253,-1.4282,1.8585;.2148,-3.059,-.7899;.6688,-3.1937,.917;-.3585,-1.8535,.3748;3.7992,-1.9463,-.8186;2.6433,-3.0996,-1.5132;3.153,-3.2653,.1754;-.0214,1.4025,-1.0363;4.4856,1.2365,-.1618;3.6563,.2745,-1.4087;-1.2633,.1564,2.8625;-3.3579,-.7331,1.9195;-2.2652,-.4636,-2.9115;-3.0601,1.092,-2.6859;-1.3099,1.0255,-2.9374;2.9785,2.3862,-2.5792;3.8273,3.3413,-1.3417;4.7421,2.2779,-2.429;-4.7011,-2.3773,.993;-6.1789,-2.004,.0791;-5.5528,-.821,1.2473; 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 Fenamiphos CONF348 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 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 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 585 A 566 A 566 888 585 81 81 1855.5737904219 41 41 41 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 -0.0465635673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.019301 0.000000 5.972747 1.632760 0.000000 7.155017 1.601606 2.467427 0.000000 8.320410 1.494966 2.521377 2.635131 0.000000 6.772329 1.636128 2.717227 2.598463 2.619749 0.000000 6.194618 2.814313 3.615554 3.127013 4.023383 1.483484 0.000000 5.206845 3.801744 4.082615 4.339811 5.009512 2.483552 1.528257 0.000000 7.466707 3.849672 4.976047 3.996280 4.774309 2.457977 1.528716 2.525731 0.000000 4.568609 2.683625 1.404175 3.200521 3.837648 3.165345 3.549543 3.566187 5.061777 0.000000 2.742855 4.642272 3.709049 4.504848 6.019277 4.715393 4.295019 3.928876 5.686304 2.419807 0.000000 4.043588 3.340633 2.432094 3.201462 4.694721 3.708003 3.611502 3.674912 5.060256 1.390077 1.395450 0.000000 8.304565 2.681116 3.891551 1.468666 3.316357 3.247614 3.557861 5.004412 3.867741 4.618858 5.669015 4.478788 0.000000 4.096240 3.677866 2.389580 4.498634 4.623256 3.846369 4.210436 3.751562 5.711260 1.385143 2.816187 2.416440 5.890508 0.000000 1.788300 5.284327 4.185135 5.514221 6.554619 5.193977 4.848662 4.078291 6.266471 2.781215 1.414111 2.416076 6.758051 2.427627 0.000000 2.804442 4.884585 3.665752 5.502182 5.956016 4.822981 4.813171 4.002137 6.280200 2.394612 2.435055 2.779547 6.843055 1.393356 1.399492 0.000000 3.041911 5.666455 4.941369 5.152952 7.098723 5.700832 5.014165 4.750449 6.198810 3.793847 1.505923 2.509899 6.075567 4.321880 2.549921 3.826865 0.000000 8.842435 3.894720 4.769086 2.401207 4.457305 4.672494 4.848268 6.217150 5.164817 5.412072 6.134284 5.016611 1.510237 6.773852 7.380786 7.643233 6.271114 0.000000 1.822617 7.799918 6.673487 8.259234 8.942287 7.461879 7.048834 5.844907 8.315175 5.335031 4.168333 5.243989 9.489612 4.411627 2.836533 3.031358 4.797723 10.193454 0.000000 5.886220 2.831511 3.483879 2.602755 4.214026 2.077316 1.091474 2.148591 2.150718 3.315288 3.712537 3.004417 3.056291 4.229979 4.545651 4.764077 4.229946 4.129096 6.987218 0.000000 7.247998 2.264508 3.247551 3.495364 2.761876 1.013944 2.124956 2.755178 2.770929 3.744783 5.434657 4.498241 4.064414 4.135857 5.705049 5.135085 6.516980 5.534718 7.717895 2.969021 0.000000 5.078755 4.719626 4.988335 4.998515 5.991931 3.427741 2.161809 1.093448 2.748727 4.322530 4.091391 4.127619 5.518725 4.511775 4.269367 4.484466 4.606982 6.611902 5.832047 2.503571 3.758717 0.000000 5.830724 4.213757 4.567806 5.031415 5.186471 2.743446 2.165983 1.094989 2.788068 4.191012 4.834981 4.563091 5.654222 4.130304 4.760922 4.428486 5.758704 6.981495 6.170297 3.059473 2.597651 1.771317 0.000000 4.311508 3.703870 3.535923 4.300411 4.967542 2.757836 2.178428 1.090157 3.481378 2.744209 3.073881 2.920878 5.239716 2.757107 3.058955 2.913613 4.109360 6.353334 4.924561 2.484598 3.095984 1.771591 1.773572 0.000000 8.231735 3.773356 5.124525 3.680286 4.533398 2.702583 2.176321 3.480787 1.091928 5.438805 6.201956 5.411051 3.186520 6.268085 6.941012 6.970281 6.648360 4.456561 9.177645 2.493094 3.099599 3.753266 3.790468 4.326578 0.000000 7.380875 4.754850 5.740142 4.693725 5.793994 3.411243 2.165584 2.763519 1.093399 5.619331 5.797418 5.393928 4.500583 6.240045 6.394263 6.602189 6.084390 5.618055 8.312722 2.500600 3.776672 2.534263 3.132633 3.758745 1.774454 0.000000 7.960636 4.270002 5.411835 4.739600 4.967888 2.729176 2.166699 2.779506 1.095007 5.558121 6.383086 5.770400 4.657631 6.014548 6.776445 6.610863 7.030732 6.044176 8.599989 3.061489 2.625488 3.099583 2.593555 3.789970 1.773475 1.771618 0.000000 4.892478 3.206824 2.660607 2.559844 4.563518 3.758367 3.636690 4.083517 4.932739 2.142283 2.149661 1.082589 3.705116 3.390314 3.401807 3.862028 2.705618 4.041047 6.236590 2.802271 4.679687 4.474551 5.041505 3.564567 5.085130 5.253205 5.773489 0.000000 9.117506 2.780322 4.202896 2.095584 2.910210 3.376676 3.989223 5.470596 4.119682 5.157455 6.519561 5.263851 1.092061 6.343209 7.505121 7.421094 7.058123 2.165695 10.180214 3.754995 3.981114 6.089862 5.946368 5.770759 3.321597 4.901251 4.707037 4.594044 0.000000 8.111993 3.090718 4.345498 2.078815 3.926260 3.093378 2.989204 4.467071 3.022266 4.842605 5.607280 4.580352 1.090524 6.041620 6.679763 6.859478 5.906676 2.165139 9.321443 2.490094 3.917326 4.831140 5.134501 4.881414 2.302368 3.524458 3.910654 3.864750 1.779850 0.000000 4.963779 3.812130 2.601571 4.928782 4.442020 4.001284 4.639807 4.203384 6.062331 2.142881 3.898992 3.394506 6.301298 1.082925 3.412905 2.159988 5.404542 7.285655 4.960177 4.853638 4.049318 5.085649 4.329140 3.323704 6.603084 6.708944 6.199417 4.277415 6.585093 6.516139 0.000000 2.978757 5.729827 4.518607 6.491122 6.682774 5.569675 5.588446 4.599393 6.996035 3.365568 3.421840 3.860314 7.829746 2.130728 2.163659 1.080962 4.709851 8.685514 2.521157 5.671570 5.725884 5.051173 4.824275 3.554922 7.758398 7.307362 7.200406 4.942683 8.350592 7.828894 2.463359 0.000000 2.941615 6.171212 5.611456 5.707432 7.647429 5.921959 4.998721 4.553843 6.032150 4.434253 2.159030 3.238756 6.501324 4.830591 2.869591 4.187946 1.095199 6.789389 4.695614 4.290534 6.690000 4.169878 5.542479 4.045629 6.584485 5.744248 6.836312 3.468899 7.484948 6.153645 5.893057 4.960371 0.000000 2.954025 6.523695 5.623375 6.005801 7.902782 6.684968 6.077944 5.757410 7.290112 4.447030 2.161195 3.241113 6.972657 4.839680 2.875255 4.191044 1.095178 7.037326 4.721981 5.302468 7.483682 5.617007 6.727003 5.034107 7.730997 7.174460 8.110225 3.471525 7.958015 6.885488 5.906700 4.962773 1.761440 0.000000 4.129634 5.424595 4.893464 4.625207 6.843443 5.588367 4.915717 4.979190 5.995341 3.981459 2.150848 2.593092 5.392936 4.806474 3.448301 4.585898 1.090847 5.402983 5.867825 3.974271 6.498894 4.860047 6.047578 4.490466 6.278840 5.888297 6.929492 2.327296 6.429304 5.250134 5.864861 5.556642 1.769397 1.769464 0.000000 8.199099 4.243798 4.850222 2.644531 5.075829 4.937011 4.867125 6.094359 5.308185 5.225168 5.529158 4.566229 2.154444 6.598756 6.859131 7.303799 5.458302 1.092802 9.665174 3.969358 5.888086 6.363246 6.978116 6.151191 4.748058 5.598428 6.289502 3.513951 3.071935 2.507700 7.251083 8.373737 5.977331 6.176737 4.513357 0.000000 9.210817 4.035493 4.740804 2.670818 4.348333 5.126256 5.542681 6.870987 6.000210 5.536110 6.468793 5.268930 2.156259 6.893492 7.681819 7.850865 6.701806 1.092474 10.512104 4.869571 5.936797 7.370211 7.601663 6.888677 5.313541 6.551083 6.812055 4.320318 2.501120 3.072288 7.330360 8.880581 7.352605 7.369115 5.856647 1.778826 0.000000 9.748830 4.755833 5.782650 3.355631 5.196456 5.356540 5.440346 6.871399 5.468850 6.435937 7.079933 6.018783 2.136902 7.782513 8.340390 8.636143 7.112726 1.093426 11.129937 4.776832 6.160994 7.187898 7.597737 7.137593 4.618037 5.844704 6.327299 5.039471 2.507992 2.496632 8.280406 9.673934 7.539913 7.896003 6.201063 1.773229 1.774755 0.000000 2.440549 7.520285 6.528114 8.127085 8.621279 7.001106 6.586077 5.264181 7.778540 5.255997 4.397929 5.329846 9.318295 4.237090 3.051308 2.957593 5.179006 10.163138 1.090561 6.683124 7.142830 5.273419 5.432088 4.417512 8.701842 7.793732 7.946299 6.348587 9.939254 9.091011 4.661893 2.316397 4.984101 5.316288 6.207040 9.717438 10.530330 11.070404 0.000000 2.357524 8.834564 7.733045 9.230054 10.007107 8.445753 7.931654 6.682263 9.129556 6.376868 5.000979 6.178858 10.421204 5.496599 3.765883 4.111040 5.389411 11.082175 1.090977 7.847489 8.707430 6.538139 7.000573 5.829836 10.018555 9.031416 9.417249 7.124854 11.148592 10.204749 6.047982 3.599994 5.160825 5.192034 6.479561 10.497611 11.433139 11.995540 1.777214 0.000000 2.442102 7.847124 6.565874 8.378730 8.881532 7.693978 7.477828 6.368065 8.832371 5.291502 4.423150 5.360516 9.696690 4.260157 3.066055 2.963029 5.205303 10.374535 1.090518 7.414745 7.925055 6.513314 6.666822 5.367262 9.643302 8.943561 9.105725 6.383978 10.343523 9.646857 4.686602 2.297179 5.313345 5.034142 6.238836 9.884939 10.583709 11.362305 1.792225 1.776527 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4927,-.544,.4971;2.2907,.5014,-.9733;.9602,.1318,-1.8444;2.6016,-.9387,-.3451;3.3067,1.0511,-1.9223;1.9599,1.5007,.2792;1.3567,1.1745,1.5947;-.0221,1.8171,1.742;2.3023,1.6196,2.7103;-.3195,-.0351,-1.2909;-1.8687,-1.2472,.1184;-.5951,-1.0912,-.4301;3.7878,-1.1756,.4878;-1.3051,.8681,-1.6532;-2.8768,-.3209,-.2358;-2.5866,.7182,-1.1273;-2.1381,-2.3826,1.0702;4.0942,-2.6532,.4284;-5.4599,.8493,-.1702;1.2492,.0888,1.6272;2.0772,2.4897,.0892;-.446,1.5722,2.7197;.0585,2.9068,1.67;-.7096,1.4692,.9709;3.2815,1.147,2.61;1.8865,1.3559,3.6866;2.4386,2.7057,2.6807;.1925,-1.786,-.1676;4.6162,-.5766,.1038;3.5508,-.8534,1.5024;-1.0714,1.6838,-2.3261;-3.3458,1.4323,-1.4139;-2.4683,-2.0118,2.0464;-2.9274,-3.0415,.693;-1.24,-2.9828,1.2223;3.2454,-3.2385,.7906;4.3281,-2.9612,-.5933;4.958,-2.8684,1.0633;-5.0329,1.8073,.1285;-6.4522,.7474,.2717;-5.546,.791,-1.2557; 0.5333300 0.1695499 0.1677715 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= 566 RedAO= T EigKep= 1.27D-06 NBF= 566 NBsUse= 565 1.00D-06 EigRej= 4.61D-07 NBFU= 565 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= 581 581 581 581 581 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.02519799564 -1529.02519800 1 1.524456887807e+03 -7.310238831365e+03 2.401214774973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414881798 LenY= 1414538988 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 4.5109 274.85 0.0323 0.000 80 83 -0.19901 81 82 0.67447 -1528.85942520 2 Singlet-A 4.9172 252.14 0.3479 0.000 80 82 0.11384 81 83 0.68775 3 Singlet-A 5.0570 245.17 0.0055 0.000 81 84 0.56761 81 85 0.39524 4 Singlet-A 5.3225 232.94 0.0050 0.000 81 84 -0.34557 81 85 0.46491 81 86 0.26773 81 87 0.22800 81 89 0.11883 5 Singlet-A 5.5138 224.86 0.0096 0.000 81 84 0.19390 81 85 -0.17350 81 86 0.59370 81 89 -0.25745 6 Singlet-A 5.7491 215.66 0.0003 0.000 81 85 -0.28551 81 87 0.16659 81 88 -0.14501 81 89 0.53758 81 92 0.13374 81 93 -0.10290 7 Singlet-A 5.8556 211.73 0.0587 0.000 78 82 -0.27253 79 82 -0.25100 80 83 0.42330 81 82 0.12314 81 86 -0.10724 81 87 0.31475 81 89 -0.11088 8 Singlet-A 5.8711 211.18 0.0181 0.000 78 82 0.16023 79 82 0.17340 80 83 -0.24130 81 86 -0.21334 81 87 0.48435 81 88 -0.13198 81 89 -0.22425 81 92 0.10959 9 Singlet-A 5.9481 208.44 0.0089 0.000 79 82 0.13764 81 87 0.13468 81 88 0.62672 81 89 0.11465 81 90 0.14346 81 91 0.10956 10 Singlet-A 5.9785 207.38 0.0378 0.000 78 82 -0.12162 79 82 0.56944 80 82 -0.30936 80 83 0.19371 PT18528.700S Thu Sep 5 18:21:10 2024 -88.85384 -77.19551 -19.16555 -19.15710 -19.09691 -14.32328 -10.24056 -10.22927 -10.21221 -10.21088 -10.19430 -10.19064 -10.18170 -10.17843 -10.17748 -10.16353 -10.15954 -10.15294 -10.15111 -7.93979 -6.67581 -5.90374 -5.89964 -5.89394 -4.83842 -4.83799 -4.83617 -1.09572 -1.04718 -0.98607 -0.91219 -0.87518 -0.80336 -0.78168 -0.77408 -0.76233 -0.73987 -0.69445 -0.68383 -0.66887 -0.63940 -0.61105 -0.60629 -0.59740 -0.57949 -0.54443 -0.52753 -0.49770 -0.48346 -0.48136 -0.47116 -0.45555 -0.45102 -0.44312 -0.43357 -0.42636 -0.42507 -0.41793 -0.41702 -0.41452 -0.40813 -0.39781 -0.38840 -0.38393 -0.38276 -0.38043 -0.37284 -0.36621 -0.36243 -0.35113 -0.34562 -0.34174 -0.33893 -0.32920 -0.32392 -0.31806 -0.30826 -0.28671 -0.26626 -0.25912 -0.21419 -0.02121 -0.01606 0.00107 0.00612 0.01188 0.02123 0.02240 0.02387 0.03795 0.03970 0.04013 0.04282 0.04843 0.05053 0.05495 0.05695 0.06204 0.06420 0.06668 0.07295 0.07559 0.07765 0.08169 0.08433 0.08742 0.08914 0.09234 0.09604 0.09978 0.10447 0.10599 0.10815 0.11318 0.11354 0.11604 0.11919 0.12058 0.12349 0.12695 0.13313 0.13473 0.13851 0.14279 0.14400 0.14565 0.15182 0.15370 0.15598 0.16331 0.16509 0.16700 0.16998 0.17756 0.17940 0.18388 0.18608 0.18728 0.19373 0.19573 0.19757 0.20146 0.20639 0.20687 0.20890 0.21207 0.21532 0.21601 0.21945 0.22243 0.22832 0.23070 0.23429 0.23906 0.24084 0.24225 0.24631 0.24847 0.25039 0.25358 0.25939 0.26130 0.26322 0.26786 0.27241 0.27468 0.28043 0.28298 0.28338 0.28650 0.29315 0.29912 0.30179 0.30552 0.30805 0.31094 0.31132 0.31489 0.31824 0.32302 0.32424 0.33083 0.33843 0.34294 0.34872 0.35287 0.35826 0.36399 0.37019 0.37145 0.37837 0.38533 0.38678 0.38952 0.39925 0.40368 0.41073 0.41673 0.42141 0.42702 0.43628 0.43898 0.44295 0.45341 0.46099 0.46853 0.47935 0.48822 0.50026 0.50785 0.51185 0.52075 0.52855 0.53456 0.53887 0.54478 0.55147 0.55585 0.56525 0.56660 0.57040 0.58454 0.58632 0.59227 0.59564 0.60751 0.61268 0.61744 0.62111 0.62616 0.63214 0.63790 0.64432 0.65056 0.65719 0.66634 0.67001 0.67640 0.68114 0.68892 0.69049 0.69077 0.70188 0.70619 0.71034 0.71682 0.72315 0.72710 0.73303 0.73895 0.74350 0.75108 0.75275 0.75497 0.76141 0.77470 0.77970 0.78672 0.79382 0.79643 0.79859 0.80076 0.81991 0.82507 0.83568 0.84387 0.85540 0.85923 0.87156 0.88093 0.88877 0.90464 0.90667 0.92049 0.92198 0.93783 0.94330 0.94485 0.95526 0.96094 0.98053 0.98466 1.00255 1.00551 1.01931 1.02982 1.03516 1.03687 1.04818 1.05885 1.06614 1.07184 1.08076 1.09569 1.10613 1.10909 1.11297 1.12114 1.12661 1.13708 1.15386 1.16506 1.17539 1.18087 1.18644 1.20042 1.20971 1.22344 1.24961 1.26143 1.26984 1.27484 1.30151 1.30470 1.32591 1.33548 1.35139 1.35747 1.35897 1.38728 1.43897 1.44934 1.45140 1.45926 1.46843 1.47233 1.47714 1.48491 1.49859 1.50573 1.50908 1.52460 1.53149 1.53665 1.54737 1.54888 1.55737 1.56417 1.57480 1.57858 1.58224 1.58900 1.59824 1.60071 1.60916 1.61609 1.62143 1.63013 1.63958 1.64559 1.64937 1.65538 1.66536 1.66857 1.67286 1.68159 1.69524 1.69568 1.70561 1.71361 1.72060 1.73096 1.75395 1.76445 1.77318 1.78240 1.78914 1.78951 1.79677 1.80891 1.81528 1.81769 1.82562 1.83411 1.83955 1.86382 1.88162 1.88678 1.89401 1.89880 1.91316 1.92119 1.93819 1.96523 1.97249 1.97737 1.98599 1.99367 2.01206 2.03000 2.03805 2.04022 2.05096 2.05911 2.06432 2.07468 2.09778 2.10478 2.10612 2.11700 2.13469 2.14810 2.16036 2.17890 2.18791 2.19274 2.20189 2.20779 2.23448 2.24360 2.25889 2.28655 2.30416 2.31285 2.32482 2.33732 2.34218 2.36772 2.38014 2.40063 2.42554 2.42700 2.45375 2.46566 2.47551 2.48262 2.49099 2.49486 2.50205 2.51702 2.52143 2.53728 2.53934 2.54687 2.55471 2.56203 2.57972 2.58353 2.58620 2.59600 2.59640 2.60071 2.61364 2.62969 2.64076 2.64915 2.66108 2.66792 2.69546 2.70205 2.71793 2.72246 2.72478 2.73366 2.73677 2.74561 2.77112 2.77939 2.79215 2.79627 2.80354 2.82503 2.84095 2.84433 2.84923 2.85602 2.86916 2.88037 2.89112 2.89756 2.90877 2.91872 2.93566 2.95071 2.95351 2.96673 2.97436 2.98885 2.99549 3.01314 3.03176 3.04664 3.07041 3.08030 3.10360 3.12500 3.13396 3.14961 3.18420 3.19829 3.21348 3.24238 3.26441 3.27656 3.29284 3.34153 3.37259 3.39509 3.45429 3.46290 3.56781 3.58737 3.60572 3.65257 3.71019 3.74623 3.75253 3.78822 3.79742 3.81125 3.81926 3.82371 3.82529 3.83429 3.85698 3.86136 3.89896 3.97799 3.99605 4.08647 4.11045 4.15465 4.18851 4.23782 4.32789 4.33906 4.41672 4.80535 4.84678 5.04930 5.07180 5.09585 5.12508 5.14587 5.18215 5.26932 5.49177 5.65280 7.33495 7.99939 14.01518 14.03924 14.17386 17.33322 17.53178 17.54886 23.57854 23.81625 23.86880 23.91495 23.92224 23.93468 23.97894 23.98362 23.99188 24.00498 24.04846 24.10015 24.18173 35.55856 49.91268 49.94957 49.96139 163.44705 189.17780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.543548 0.776705 -0.185252 -0.255602 -0.416399 -0.445299 0.206717 -0.790979 -0.497269 -0.544541 0.244591 0.073606 -0.206550 -0.142546 0.022794 0.138501 -0.473243 -0.516460 -0.544505 0.170395 0.347407 0.161517 0.162885 0.183020 0.158643 0.159202 0.159994 0.182206 0.207956 0.198678 0.168100 0.179917 0.184753 0.186946 0.165585 0.159462 0.166978 0.170279 0.207069 0.207609 0.210674 -0.00000 -3.8533 0.6173 7.6668 8.6028 -126.0189 -121.2558 -142.0654 -18.5161 26.9244 0.3653 3.7612 8.5242 -12.2854 -18.5161 26.9244 0.3653 -72.7740 13.4221 33.1876 13.9053 1.0826 56.3423 -22.7849 -4.2349 8.8595 23.8007 -6197.9475 -1466.8282 -1464.3981 -481.1328 310.8207 -3.6828 -14.3337 87.9922 7.7195 -1362.1978 -1500.6148 -495.8048 23.5975 29.9221 -62.3847 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum Fenamiphos CONF348 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.025198 RMSD=4.980e-09 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.3595581987 -0.8543437204 -0.8832158534 0 2.1369651806 0.7425933189 1.241771057 0 0.6433656511 1.3314707262 1.5389066641 0 2.3965851477 1.3987693008 -0.1959958867 0 3.025192668 1.1970030622 2.3550932872 0 2.1378008375 -0.8793498023 1.0267934988 0 1.7412498923 -1.6587048507 -0.1715710275 0 0.4858730206 -2.4864244688 0.101334299 0 2.9086048381 -2.5428543776 -0.6103576648 0 -0.5308429233 0.8216857845 0.9617919271 0 -1.9318951344 0.4193235501 -0.9696906253 0 -0.7638629098 0.9322928507 -0.4041443093 0 3.6773725486 1.2369175171 -0.8962591167 0 -1.4621773298 0.2322771654 1.8007402718 0 -2.8813611895 -0.1963431356 -0.1216469064 0 -2.6412362473 -0.2712019983 1.2550574171 0 -2.1514143741 0.5257065783 -2.4557246886 0 3.8090250442 2.3846699986 -1.8689596202 0 -5.2734927636 -1.5807081728 0.5164447065 0 1.525670423 -0.9327220798 -0.9575675924 0 2.3252912646 -1.4281618548 1.8584990807 0 0.2147547835 -3.0590432484 -0.7898620167 0 0.6687545744 -3.1937270771 0.9169797759 0 -0.3585313588 -1.8534681418 0.3748120551 0 3.7991711313 -1.9463255429 -0.8185699781 0 2.643250582 -3.0995774452 -1.5132245353 0 3.1529859823 -3.265323313 0.1753633518 0 -0.0213911553 1.4024691165 -1.0363385102 0 4.4855997152 1.2365242452 -0.1618442182 0 3.6562963094 0.2745326035 -1.4087173179 0 -1.2633037129 0.156407108 2.8625406677 0 -3.3579280543 -0.7331430219 1.9194684316 0 -2.2651930814 -0.4636135181 -2.9115316997 0 -3.0601431274 1.0919625652 -2.6859010054 0 -1.3099013661 1.0255187535 -2.9373792486 0 2.9785400812 2.3861828899 -2.5792475425 0 3.8273394571 3.3413238356 -1.3417230392 0 4.7420663666 2.2778713612 -2.4289664754 0 -4.7010927285 -2.3773064307 0.993008193 0 -6.1789171976 -2.0040174154 0.0791266465 0 -5.5527963385 -0.8210199703 1.2472611301 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C13H22NO3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3596,-.8543,-.8832;2.137,.7426,1.2418;.6434,1.3315,1.5389;2.3966,1.3988,-.196;3.0252,1.197,2.3551;2.1378,-.8793,1.0268;1.7412,-1.6587,-.1716;.4859,-2.4864,.1013;2.9086,-2.5429,-.6104;-.5308,.8217,.9618;-1.9319,.4193,-.9697;-.7639,.9323,-.4041;3.6774,1.2369,-.8963;-1.4622,.2323,1.8007;-2.8814,-.1963,-.1216;-2.6412,-.2712,1.2551;-2.1514,.5257,-2.4557;3.809,2.3847,-1.869;-5.2735,-1.5807,.5164;1.5257,-.9327,-.9576;2.3253,-1.4282,1.8585;.2148,-3.059,-.7899;.6688,-3.1937,.917;-.3585,-1.8535,.3748;3.7992,-1.9463,-.8186;2.6433,-3.0996,-1.5132;3.153,-3.2653,.1754;-.0214,1.4025,-1.0363;4.4856,1.2365,-.1618;3.6563,.2745,-1.4087;-1.2633,.1564,2.8625;-3.3579,-.7331,1.9195;-2.2652,-.4636,-2.9115;-3.0601,1.092,-2.6859;-1.3099,1.0255,-2.9374;2.9785,2.3862,-2.5792;3.8273,3.3413,-1.3417;4.7421,2.2779,-2.429;-4.7011,-2.3773,.993;-6.1789,-2.004,.0791;-5.5528,-.821,1.2473; 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 Fenamiphos CONF348 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 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 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1069 A 955 A 955 1372 1069 81 81 1855.5737904219 41 41 41 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 -0.0465635673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.019301 0.000000 5.972747 1.632760 0.000000 7.155017 1.601606 2.467427 0.000000 8.320410 1.494966 2.521377 2.635131 0.000000 6.772329 1.636128 2.717227 2.598463 2.619749 0.000000 6.194618 2.814313 3.615554 3.127013 4.023383 1.483484 0.000000 5.206845 3.801744 4.082615 4.339811 5.009512 2.483552 1.528257 0.000000 7.466707 3.849672 4.976047 3.996280 4.774309 2.457977 1.528716 2.525731 0.000000 4.568609 2.683625 1.404175 3.200521 3.837648 3.165345 3.549543 3.566187 5.061777 0.000000 2.742855 4.642272 3.709049 4.504848 6.019277 4.715393 4.295019 3.928876 5.686304 2.419807 0.000000 4.043588 3.340633 2.432094 3.201462 4.694721 3.708003 3.611502 3.674912 5.060256 1.390077 1.395450 0.000000 8.304565 2.681116 3.891551 1.468666 3.316357 3.247614 3.557861 5.004412 3.867741 4.618858 5.669015 4.478788 0.000000 4.096240 3.677866 2.389580 4.498634 4.623256 3.846369 4.210436 3.751562 5.711260 1.385143 2.816187 2.416440 5.890508 0.000000 1.788300 5.284327 4.185135 5.514221 6.554619 5.193977 4.848662 4.078291 6.266471 2.781215 1.414111 2.416076 6.758051 2.427627 0.000000 2.804442 4.884585 3.665752 5.502182 5.956016 4.822981 4.813171 4.002137 6.280200 2.394612 2.435055 2.779547 6.843055 1.393356 1.399492 0.000000 3.041911 5.666455 4.941369 5.152952 7.098723 5.700832 5.014165 4.750449 6.198810 3.793847 1.505923 2.509899 6.075567 4.321880 2.549921 3.826865 0.000000 8.842435 3.894720 4.769086 2.401207 4.457305 4.672494 4.848268 6.217150 5.164817 5.412072 6.134284 5.016611 1.510237 6.773852 7.380786 7.643233 6.271114 0.000000 1.822617 7.799918 6.673487 8.259234 8.942287 7.461879 7.048834 5.844907 8.315175 5.335031 4.168333 5.243989 9.489612 4.411627 2.836533 3.031358 4.797723 10.193454 0.000000 5.886220 2.831511 3.483879 2.602755 4.214026 2.077316 1.091474 2.148591 2.150718 3.315288 3.712537 3.004417 3.056291 4.229979 4.545651 4.764077 4.229946 4.129096 6.987218 0.000000 7.247998 2.264508 3.247551 3.495364 2.761876 1.013944 2.124956 2.755178 2.770929 3.744783 5.434657 4.498241 4.064414 4.135857 5.705049 5.135085 6.516980 5.534718 7.717895 2.969021 0.000000 5.078755 4.719626 4.988335 4.998515 5.991931 3.427741 2.161809 1.093448 2.748727 4.322530 4.091391 4.127619 5.518725 4.511775 4.269367 4.484466 4.606982 6.611902 5.832047 2.503571 3.758717 0.000000 5.830724 4.213757 4.567806 5.031415 5.186471 2.743446 2.165983 1.094989 2.788068 4.191012 4.834981 4.563091 5.654222 4.130304 4.760922 4.428486 5.758704 6.981495 6.170297 3.059473 2.597651 1.771317 0.000000 4.311508 3.703870 3.535923 4.300411 4.967542 2.757836 2.178428 1.090157 3.481378 2.744209 3.073881 2.920878 5.239716 2.757107 3.058955 2.913613 4.109360 6.353334 4.924561 2.484598 3.095984 1.771591 1.773572 0.000000 8.231735 3.773356 5.124525 3.680286 4.533398 2.702583 2.176321 3.480787 1.091928 5.438805 6.201956 5.411051 3.186520 6.268085 6.941012 6.970281 6.648360 4.456561 9.177645 2.493094 3.099599 3.753266 3.790468 4.326578 0.000000 7.380875 4.754850 5.740142 4.693725 5.793994 3.411243 2.165584 2.763519 1.093399 5.619331 5.797418 5.393928 4.500583 6.240045 6.394263 6.602189 6.084390 5.618055 8.312722 2.500600 3.776672 2.534263 3.132633 3.758745 1.774454 0.000000 7.960636 4.270002 5.411835 4.739600 4.967888 2.729176 2.166699 2.779506 1.095007 5.558121 6.383086 5.770400 4.657631 6.014548 6.776445 6.610863 7.030732 6.044176 8.599989 3.061489 2.625488 3.099583 2.593555 3.789970 1.773475 1.771618 0.000000 4.892478 3.206824 2.660607 2.559844 4.563518 3.758367 3.636690 4.083517 4.932739 2.142283 2.149661 1.082589 3.705116 3.390314 3.401807 3.862028 2.705618 4.041047 6.236590 2.802271 4.679687 4.474551 5.041505 3.564567 5.085130 5.253205 5.773489 0.000000 9.117506 2.780322 4.202896 2.095584 2.910210 3.376676 3.989223 5.470596 4.119682 5.157455 6.519561 5.263851 1.092061 6.343209 7.505121 7.421094 7.058123 2.165695 10.180214 3.754995 3.981114 6.089862 5.946368 5.770759 3.321597 4.901251 4.707037 4.594044 0.000000 8.111993 3.090718 4.345498 2.078815 3.926260 3.093378 2.989204 4.467071 3.022266 4.842605 5.607280 4.580352 1.090524 6.041620 6.679763 6.859478 5.906676 2.165139 9.321443 2.490094 3.917326 4.831140 5.134501 4.881414 2.302368 3.524458 3.910654 3.864750 1.779850 0.000000 4.963779 3.812130 2.601571 4.928782 4.442020 4.001284 4.639807 4.203384 6.062331 2.142881 3.898992 3.394506 6.301298 1.082925 3.412905 2.159988 5.404542 7.285655 4.960177 4.853638 4.049318 5.085649 4.329140 3.323704 6.603084 6.708944 6.199417 4.277415 6.585093 6.516139 0.000000 2.978757 5.729827 4.518607 6.491122 6.682774 5.569675 5.588446 4.599393 6.996035 3.365568 3.421840 3.860314 7.829746 2.130728 2.163659 1.080962 4.709851 8.685514 2.521157 5.671570 5.725884 5.051173 4.824275 3.554922 7.758398 7.307362 7.200406 4.942683 8.350592 7.828894 2.463359 0.000000 2.941615 6.171212 5.611456 5.707432 7.647429 5.921959 4.998721 4.553843 6.032150 4.434253 2.159030 3.238756 6.501324 4.830591 2.869591 4.187946 1.095199 6.789389 4.695614 4.290534 6.690000 4.169878 5.542479 4.045629 6.584485 5.744248 6.836312 3.468899 7.484948 6.153645 5.893057 4.960371 0.000000 2.954025 6.523695 5.623375 6.005801 7.902782 6.684968 6.077944 5.757410 7.290112 4.447030 2.161195 3.241113 6.972657 4.839680 2.875255 4.191044 1.095178 7.037326 4.721981 5.302468 7.483682 5.617007 6.727003 5.034107 7.730997 7.174460 8.110225 3.471525 7.958015 6.885488 5.906700 4.962773 1.761440 0.000000 4.129634 5.424595 4.893464 4.625207 6.843443 5.588367 4.915717 4.979190 5.995341 3.981459 2.150848 2.593092 5.392936 4.806474 3.448301 4.585898 1.090847 5.402983 5.867825 3.974271 6.498894 4.860047 6.047578 4.490466 6.278840 5.888297 6.929492 2.327296 6.429304 5.250134 5.864861 5.556642 1.769397 1.769464 0.000000 8.199099 4.243798 4.850222 2.644531 5.075829 4.937011 4.867125 6.094359 5.308185 5.225168 5.529158 4.566229 2.154444 6.598756 6.859131 7.303799 5.458302 1.092802 9.665174 3.969358 5.888086 6.363246 6.978116 6.151191 4.748058 5.598428 6.289502 3.513951 3.071935 2.507700 7.251083 8.373737 5.977331 6.176737 4.513357 0.000000 9.210817 4.035493 4.740804 2.670818 4.348333 5.126256 5.542681 6.870987 6.000210 5.536110 6.468793 5.268930 2.156259 6.893492 7.681819 7.850865 6.701806 1.092474 10.512104 4.869571 5.936797 7.370211 7.601663 6.888677 5.313541 6.551083 6.812055 4.320318 2.501120 3.072288 7.330360 8.880581 7.352605 7.369115 5.856647 1.778826 0.000000 9.748830 4.755833 5.782650 3.355631 5.196456 5.356540 5.440346 6.871399 5.468850 6.435937 7.079933 6.018783 2.136902 7.782513 8.340390 8.636143 7.112726 1.093426 11.129937 4.776832 6.160994 7.187898 7.597737 7.137593 4.618037 5.844704 6.327299 5.039471 2.507992 2.496632 8.280406 9.673934 7.539913 7.896003 6.201063 1.773229 1.774755 0.000000 2.440549 7.520285 6.528114 8.127085 8.621279 7.001106 6.586077 5.264181 7.778540 5.255997 4.397929 5.329846 9.318295 4.237090 3.051308 2.957593 5.179006 10.163138 1.090561 6.683124 7.142830 5.273419 5.432088 4.417512 8.701842 7.793732 7.946299 6.348587 9.939254 9.091011 4.661893 2.316397 4.984101 5.316288 6.207040 9.717438 10.530330 11.070404 0.000000 2.357524 8.834564 7.733045 9.230054 10.007107 8.445753 7.931654 6.682263 9.129556 6.376868 5.000979 6.178858 10.421204 5.496599 3.765883 4.111040 5.389411 11.082175 1.090977 7.847489 8.707430 6.538139 7.000573 5.829836 10.018555 9.031416 9.417249 7.124854 11.148592 10.204749 6.047982 3.599994 5.160825 5.192034 6.479561 10.497611 11.433139 11.995540 1.777214 0.000000 2.442102 7.847124 6.565874 8.378730 8.881532 7.693978 7.477828 6.368065 8.832371 5.291502 4.423150 5.360516 9.696690 4.260157 3.066055 2.963029 5.205303 10.374535 1.090518 7.414745 7.925055 6.513314 6.666822 5.367262 9.643302 8.943561 9.105725 6.383978 10.343523 9.646857 4.686602 2.297179 5.313345 5.034142 6.238836 9.884939 10.583709 11.362305 1.792225 1.776527 0.000000 C13H22NO3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.1827609999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;6;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0P0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4927,-.544,.4971;2.2907,.5014,-.9733;.9602,.1318,-1.8444;2.6016,-.9387,-.3451;3.3067,1.0511,-1.9223;1.9599,1.5007,.2792;1.3567,1.1745,1.5947;-.0221,1.8171,1.742;2.3023,1.6196,2.7103;-.3195,-.0351,-1.2909;-1.8687,-1.2472,.1184;-.5951,-1.0912,-.4301;3.7878,-1.1756,.4878;-1.3051,.8681,-1.6532;-2.8768,-.3209,-.2358;-2.5866,.7182,-1.1273;-2.1381,-2.3826,1.0702;4.0942,-2.6532,.4284;-5.4599,.8493,-.1702;1.2492,.0888,1.6272;2.0772,2.4897,.0892;-.446,1.5722,2.7197;.0585,2.9068,1.67;-.7096,1.4692,.9709;3.2815,1.147,2.61;1.8865,1.3559,3.6866;2.4386,2.7057,2.6807;.1925,-1.786,-.1676;4.6162,-.5766,.1038;3.5508,-.8534,1.5024;-1.0714,1.6838,-2.3261;-3.3458,1.4323,-1.4139;-2.4683,-2.0118,2.0464;-2.9274,-3.0415,.693;-1.24,-2.9828,1.2223;3.2454,-3.2385,.7906;4.3281,-2.9612,-.5933;4.958,-2.8684,1.0633;-5.0329,1.8073,.1285;-6.4522,.7474,.2717;-5.546,.791,-1.2557; 0.5333300 0.1695499 0.1677715 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= 955 RedAO= T EigKep= 1.64D-06 NBF= 955 NBsUse= 952 1.00D-06 EigRej= 9.04D-07 NBFU= 952 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= 1057 1057 1057 1057 1057 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1529.03121266164 -1529.12021158076 -0.088998919117 -1529.11993642815 0.000275152604 -1529.12162802170 -0.001691593550 -1529.12168187213 -0.000053850425 -1529.12168858145 -0.000006709323 -1529.12168925022 -0.000000668771 -1529.12168929294 -0.000000042713 -1529.12168929887 -0.000000005933 -1529.12168929927 -0.000000000399 -1529.12168929915 0.000000000119 -1529.12168929916 -0.000000000007 -1529.12168930 12 1.524139829976e+03 -7.310633822332e+03 2.401830332468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413273482 LenY= 1412129652 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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1.13625 1.13674 1.14269 1.14975 1.15034 1.15127 1.15773 1.16090 1.16462 1.17095 1.17536 1.17901 1.18366 1.18912 1.19384 1.19665 1.19863 1.20263 1.20631 1.21401 1.22226 1.22741 1.23178 1.23687 1.23734 1.24465 1.25037 1.25417 1.26143 1.26186 1.26899 1.27374 1.28320 1.28789 1.29523 1.30128 1.30808 1.30944 1.31597 1.32418 1.32612 1.33105 1.33801 1.34025 1.34617 1.35478 1.36000 1.36152 1.36967 1.37758 1.38036 1.38673 1.38854 1.39451 1.40005 1.40782 1.40871 1.41065 1.41265 1.41996 1.42586 1.42914 1.43876 1.44140 1.45373 1.45476 1.45879 1.46295 1.47202 1.47391 1.47848 1.48842 1.49248 1.49720 1.50055 1.51490 1.52264 1.52441 1.53149 1.53744 1.54248 1.54645 1.55336 1.56130 1.56971 1.57410 1.58195 1.58577 1.59730 1.60579 1.61270 1.61508 1.61889 1.62257 1.64118 1.64698 1.65535 1.66019 1.66504 1.68467 1.69170 1.69520 1.70244 1.71294 1.71585 1.72067 1.73066 1.74478 1.74951 1.75413 1.76934 1.77611 1.78327 1.80016 1.80545 1.82426 1.82824 1.84299 1.85254 1.86091 1.86243 1.86663 1.88629 1.88810 1.89799 1.91424 1.92066 1.93825 1.94228 1.95553 1.95950 1.96564 1.96966 1.97524 1.98337 1.99499 2.01435 2.01685 2.02446 2.04372 2.04869 2.05227 2.05514 2.06678 2.07893 2.08092 2.08776 2.10083 2.10624 2.11331 2.11965 2.12033 2.13021 2.13373 2.14183 2.14510 2.15531 2.17276 2.18421 2.19018 2.20654 2.20997 2.21514 2.23322 2.25047 2.25302 2.25711 2.26208 2.27098 2.29519 2.29711 2.30606 2.30671 2.32888 2.34733 2.35859 2.36696 2.37762 2.38551 2.41766 2.42862 2.44011 2.44957 2.45451 2.45748 2.47421 2.50922 2.52698 2.55673 2.55998 2.56642 2.59992 2.60918 2.66546 2.67829 2.68353 2.70392 2.70706 2.71917 2.73327 2.73682 2.75304 2.77058 2.78440 2.78695 2.80000 2.80190 2.81023 2.81719 2.84433 2.85309 2.85528 2.87179 2.87529 2.88487 2.89008 2.89665 2.90582 2.91016 2.92517 2.93643 2.94231 2.95053 2.95303 2.95990 2.96275 2.96959 2.97393 2.98064 2.98846 2.99879 3.00727 3.01942 3.04062 3.05162 3.05915 3.06702 3.07716 3.08735 3.09194 3.11311 3.11819 3.12964 3.13284 3.13600 3.14429 3.14880 3.15544 3.15625 3.16030 3.17702 3.18930 3.19861 3.20324 3.20911 3.21324 3.22606 3.23309 3.25158 3.25411 3.25980 3.26154 3.27381 3.28300 3.28833 3.29150 3.30282 3.31383 3.32207 3.33577 3.33823 3.35277 3.35424 3.36652 3.37572 3.38396 3.38767 3.39706 3.41429 3.42502 3.43547 3.43882 3.44688 3.46535 3.46953 3.49069 3.49892 3.51183 3.52075 3.52566 3.53522 3.54558 3.55147 3.55569 3.56284 3.57520 3.58495 3.59312 3.59466 3.60115 3.61209 3.62744 3.63402 3.64503 3.65544 3.65740 3.66181 3.67823 3.69622 3.70605 3.71007 3.72259 3.72893 3.73807 3.74026 3.74738 3.75910 3.76771 3.78508 3.80820 3.83565 3.84690 3.86965 3.88253 3.88320 3.89149 3.89951 3.91972 3.92872 3.94825 3.95348 3.95669 3.96501 3.97709 3.98589 3.99890 4.02932 4.05551 4.06684 4.09029 4.11081 4.12415 4.13986 4.14230 4.16601 4.17296 4.19907 4.20979 4.23243 4.23735 4.26834 4.27077 4.27323 4.27659 4.28364 4.29526 4.29989 4.30708 4.31100 4.32345 4.32776 4.33320 4.33564 4.33929 4.34295 4.36231 4.37423 4.37573 4.38216 4.38556 4.40368 4.40516 4.40979 4.41654 4.42360 4.42797 4.43449 4.45968 4.46991 4.47360 4.48042 4.49359 4.49596 4.50638 4.51086 4.52019 4.53228 4.53975 4.56294 4.56559 4.57275 4.58234 4.58733 4.59468 4.60086 4.61153 4.62899 4.63300 4.65196 4.65672 4.67761 4.68797 4.69564 4.70840 4.72306 4.74087 4.75272 4.77030 4.77356 4.78983 4.79962 4.82288 4.83703 4.83882 4.85846 4.86990 4.89595 4.90786 4.95755 4.98743 5.01443 5.04107 5.06316 5.06661 5.09362 5.10797 5.12451 5.14963 5.16867 5.21099 5.21784 5.24196 5.24751 5.26578 5.28153 5.28633 5.32645 5.33798 5.37191 5.40882 5.42265 5.43262 5.46342 5.47880 5.50068 5.51935 5.54813 5.57697 5.58442 5.60479 5.62211 5.64202 5.66828 5.68830 5.71426 5.74345 5.75586 5.75872 5.76429 5.77435 5.78037 5.79324 5.81020 5.81453 5.81812 5.82055 5.85173 5.86605 5.86834 5.87478 5.91865 5.94252 5.95160 5.98632 6.11678 6.14191 6.29279 6.30341 6.32995 6.42370 6.51643 6.63535 6.69585 7.14102 7.15694 7.16400 7.17378 7.19220 7.19482 7.20838 7.21895 7.22151 7.22995 7.26900 7.29181 7.30600 7.30963 7.34023 7.35240 7.36536 7.37506 7.40063 7.43158 7.43300 7.45095 7.46194 7.50080 7.50185 7.53802 7.54710 7.55269 7.58850 7.64469 7.65213 7.67824 7.69796 7.75713 7.77034 7.78212 7.79140 7.87317 7.87571 7.89076 7.90010 7.92033 7.94659 7.96205 7.96490 7.99379 8.03169 8.08998 8.12275 8.12891 8.14608 8.15224 8.22699 8.26612 8.27850 8.30600 8.33835 8.34755 8.40248 8.44582 8.46437 8.47411 8.57374 8.58014 8.61619 8.69629 9.38242 10.37317 10.53109 10.66883 10.95334 11.15450 14.28079 14.30361 14.37366 14.39019 14.40642 14.42764 14.43383 14.45318 14.47967 14.51266 14.54003 14.54681 14.60154 14.73910 14.82815 14.92271 15.03020 15.15322 17.49984 17.96548 18.00969 23.99270 24.17933 24.24542 24.27879 24.43048 24.44687 24.51751 24.53284 24.92823 24.97246 25.33960 25.40708 25.78565 35.94102 50.16235 50.20863 50.25773 164.60566 189.68206 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S P O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.515877 0.986539 -0.780747 -0.494679 -0.605722 -0.819923 0.542885 -0.782862 -0.403726 0.606035 0.466006 -0.298648 -0.017735 -0.248501 0.456074 -0.510544 -0.690367 -0.501557 -0.434836 0.141429 0.239177 0.169367 0.170295 0.309475 0.160909 0.161266 0.168076 0.194328 0.192262 0.206572 0.161141 0.163746 0.194603 0.191196 0.151867 0.158423 0.160921 0.161000 0.207297 0.180191 0.204641 -0.00000 -3.8205 0.4941 7.4296 8.3689 -126.1091 -120.8426 -141.0879 -18.3418 26.3940 0.5573 3.2374 8.5039 -11.7414 -18.3418 26.3940 0.5573 -71.8959 13.4316 30.0303 14.3659 1.3877 54.3854 -21.5886 -4.3244 8.1765 23.2325 -6193.3951 -1467.1686 -1457.9693 -472.5793 303.6101 -2.4748 -13.3841 82.1813 6.9785 -1357.8721 -1494.1550 -495.3087 24.1557 28.4996 -60.6548 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON11 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Fenamiphos CONF348 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1529.1216893 RMSD=3.529e-09 Dipole=-0.9421813,-2.4151437,-2.0299151 Quadrupole=5.9594782,-1.777147,-4.1823312,-2.2340522,-21.2470052,-12.1523807 PG=C01 [X(C13H22N1O3P1S1)] 0 -4.3595581987 -0.8543437204 -0.8832158534 0 2.1369651806 0.7425933189 1.241771057 0 0.6433656511 1.3314707262 1.5389066641 0 2.3965851477 1.3987693008 -0.1959958867 0 3.025192668 1.1970030622 2.3550932872 0 2.1378008375 -0.8793498023 1.0267934988 0 1.7412498923 -1.6587048507 -0.1715710275 0 0.4858730206 -2.4864244688 0.101334299 0 2.9086048381 -2.5428543776 -0.6103576648 0 -0.5308429233 0.8216857845 0.9617919271 0 -1.9318951344 0.4193235501 -0.9696906253 0 -0.7638629098 0.9322928507 -0.4041443093 0 3.6773725486 1.2369175171 -0.8962591167 0 -1.4621773298 0.2322771654 1.8007402718 0 -2.8813611895 -0.1963431356 -0.1216469064 0 -2.6412362473 -0.2712019983 1.2550574171 0 -2.1514143741 0.5257065783 -2.4557246886 0 3.8090250442 2.3846699986 -1.8689596202 0 -5.2734927636 -1.5807081728 0.5164447065 0 1.525670423 -0.9327220798 -0.9575675924 0 2.3252912646 -1.4281618548 1.8584990807 0 0.2147547835 -3.0590432484 -0.7898620167 0 0.6687545744 -3.1937270771 0.9169797759 0 -0.3585313588 -1.8534681418 0.3748120551 0 3.7991711313 -1.9463255429 -0.8185699781 0 2.643250582 -3.0995774452 -1.5132245353 0 3.1529859823 -3.265323313 0.1753633518 0 -0.0213911553 1.4024691165 -1.0363385102 0 4.4855997152 1.2365242452 -0.1618442182 0 3.6562963094 0.2745326035 -1.4087173179 0 -1.2633037129 0.156407108 2.8625406677 0 -3.3579280543 -0.7331430219 1.9194684316 0 -2.2651930814 -0.4636135181 -2.9115316997 0 -3.0601431274 1.0919625652 -2.6859010054 0 -1.3099013661 1.0255187535 -2.9373792486 0 2.9785400812 2.3861828899 -2.5792475425 0 3.8273394571 3.3413238356 -1.3417230392 0 4.7420663666 2.2778713612 -2.4289664754 0 -4.7010927285 -2.3773064307 0.993008193 0 -6.1789171976 -2.0040174154 0.0791266465 0 -5.5527963385 -0.8210199703 1.2472611301