Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Quinalphos CONF62 water EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 78 78 524 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C12H15N2O3PS)] C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.17876099999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8863,.127,1.887;1.9024,-.0092,-.0234;.4978,.3594,-.7661;2.8859,.9383,-.8285;2.1751,-1.4308,-.6722;-1.6938,.7829,-.7369;-2.189,-1.5607,.6904;-2.9598,.4362,-.4004;-3.211,-.7449,.3333;-.748,-.0142,-.3753;3.2673,2.2528,-.3635;3.1203,-2.3756,-.1226;-4.0367,1.2591,-.7814;-4.5331,-1.0817,.6826;-.9863,-1.2174,.3449;-5.3141,.9091,-.4329;-5.5649,-.2654,.304;2.1502,3.2575,-.4918;4.5527,-1.9412,-.3099;3.6178,2.1786,.6673;4.114,2.5269,-.989;2.8898,-2.5388,.9316;2.9206,-3.3005,-.6593;-3.8361,2.1601,-1.3456;-4.7118,-1.9884,1.2454;-.1817,-1.8913,.6109;-6.143,1.5394,-.7255;1.7713,3.3085,-1.512;1.3206,3.041,.1816;2.5375,4.2418,-.2288;5.2053,-2.7537,.0098;4.7738,-1.727,-1.355;4.8026,-1.0662,.29;-6.5823,-.5209,.5679; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488695/Gau-1669541.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488695/" 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 Quinalphos CONF62 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 -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 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9154 1.6311 1.5853 1.5863 1.3581 1.4456 1.445 1.3551 1.2887 1.3555 1.2976 1.4129 1.4078 1.4084 1.4223 1.5079 1.0912 1.0877 1.5085 1.0913 1.0878 1.3695 1.0819 1.3691 1.082 1.0827 1.4091 1.0817 1.0816 1.0895 1.0902 1.09 1.09 1.0896 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 115.5193 117.9855 118.2373 99.6675 99.4605 102.7868 126.6396 122.946 122.878 117.2377 117.9985 120.5915 119.8632 119.5452 120.3896 119.8978 119.7094 114.9781 122.1467 122.8502 112.5188 109.0697 104.4478 111.32 111.0956 108.0812 112.6798 109.0859 104.3639 111.3166 110.9754 108.1039 119.6878 119.0779 121.2343 119.7571 118.9776 121.2649 120.9194 117.3074 121.7635 120.8043 119.801 119.3947 120.495 120.0375 119.4673 111.6226 112.2664 108.5318 108.8518 107.8911 107.5001 108.5067 111.6192 112.3714 107.8414 107.4382 108.878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 34 -42.6889 -170.1911 84.9765 -30.5025 95.3296 -162.5694 -37.8555 -163.6754 94.0619 152.9119 -28.8554 -73.0112 51.028 166.3798 -70.9113 53.2482 168.5911 0.8624 -179.2513 178.3676 0.1487 0.3908 179.7347 0.6105 -178.2755 -1.1769 179.4779 178.9364 -0.4088 -179.639 0.2973 0.2485 -179.8152 -179.0704 0.7113 0.278 -179.9403 -179.0326 -0.1969 -0.9395 177.8962 -55.0871 67.4526 -173.8646 -177.8715 -55.3317 63.351 61.6203 -175.8399 -57.1571 -172.8186 -54.1204 68.5281 64.2602 -177.0416 -54.3931 -56.1929 62.5053 -174.8462 0.0423 -179.9418 -179.8926 0.1234 0.0127 179.8568 -179.7638 0.0803 -0.1765 179.9785 179.8076 -0.0374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 543 A 524 A 832 543 1760.5700503768 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 524 RedAO= T EigKep= 1.41D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 4.23D-07 NBFU= 523 Berny optimization. local minimum Step number 18 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00258 0.00364 0.00621 0.00715 0.00779 0.01064 0.01979 0.01998 0.02072 0.02133 0.02172 0.02203 0.02241 0.02252 0.02295 0.02361 0.02364 0.02379 0.02597 0.02673 0.03947 0.05127 0.05276 0.05380 0.05660 0.05670 0.05686 0.05987 0.06009 0.11649 0.11845 0.12641 0.13743 0.13922 0.14839 0.15214 0.15524 0.15941 0.15990 0.16000 0.16000 0.16003 0.16023 0.16045 0.16150 0.16258 0.16315 0.20133 0.21112 0.21847 0.22020 0.22475 0.23289 0.23517 0.23679 0.24502 0.24706 0.25021 0.26124 0.26440 0.29616 0.31129 0.32467 0.34532 0.34677 0.34783 0.34815 0.34855 0.34875 0.34999 0.35036 0.35126 0.35270 0.35436 0.35750 0.35770 0.35797 0.35837 0.36019 0.38184 0.40093 0.41621 0.41733 0.43158 0.44199 0.46203 0.47178 0.49338 0.50594 0.51519 0.52210 0.53314 0.55123 0.55507 0.65945 0.69752 -1.09443937e-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 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 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 3.67411 3.10381 3.01173 3.01562 2.61566 2.78343 2.78140 2.58482 2.45053 2.58357 2.47469 2.69578 2.67036 2.67217 2.68869 2.85808 2.06273 2.05711 2.85854 2.06298 2.05716 2.60150 2.04762 2.60042 2.04781 2.04782 2.67427 2.04799 2.04771 2.06405 2.06348 2.06676 2.06670 2.06411 2.06425 2.00579 2.06263 2.05830 1.75220 1.74236 1.79036 2.17124 2.16612 2.16040 2.03230 2.04854 2.10509 2.09190 2.08617 2.10622 2.09191 2.08503 2.02158 2.09995 2.16087 1.95494 1.88642 1.80110 1.95912 1.95232 1.90222 1.95252 1.88704 1.80267 1.95934 1.95304 1.90162 2.09071 2.07308 2.11938 2.09292 2.07092 2.11934 2.11318 2.07097 2.09899 2.10762 2.09151 2.08405 2.10390 2.09432 2.08496 1.93503 1.94909 1.89454 1.90177 1.89387 1.88818 1.89621 1.93470 1.94702 1.89386 1.88858 1.90218 -0.69083 -2.92357 1.52940 -0.62372 1.57111 -2.92072 -0.70494 -2.88949 1.59465 2.30959 -0.87315 -1.30488 0.86226 2.87549 -1.31505 0.85119 2.86475 0.01021 -3.13800 3.10462 0.00578 0.00756 -3.14136 0.00812 -3.12375 -0.01753 3.13136 3.13066 -0.00364 -3.13125 0.00730 0.00379 -3.14084 -3.13319 0.00686 0.00116 3.14121 -3.11293 0.01879 -0.01592 3.11580 -0.95399 1.17042 -3.03265 -3.07999 -0.95558 1.12454 1.05849 -3.10029 -1.02017 -3.04401 -0.96452 1.15875 1.11399 -3.08971 -0.96644 -1.03064 1.04885 -3.11107 -0.00149 3.13998 -3.13996 0.00150 0.00116 3.14123 -3.13884 0.00122 -0.00102 -3.14110 3.14069 0.00062 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00009 -0.00008 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00003 0.00001 0.00000 -0.00000 0.00003 0.00002 0.00004 -0.00012 -0.00011 -0.00010 -0.00002 -0.00003 -0.00005 0.00004 0.00008 0.00016 0.00017 0.00017 0.00019 0.00021 0.00022 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00004 0.00005 0.00000 0.00006 0.00007 0.00006 0.00004 0.00006 0.00005 0.00006 0.00007 0.00006 0.00003 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00004 0.00005 0.00005 -0.00000 -0.00001 -0.00000 0.00004 -0.00000 0.00004 -0.00002 -0.00004 -0.00001 -0.00002 -0.00000 0.00002 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00003 -0.00000 -0.00001 0.00004 -0.00009 -0.00011 -0.00003 -0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00000 0.00002 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00004 -0.00003 0.00004 0.00002 0.00001 -0.00001 0.00006 0.00005 0.00006 -0.00005 -0.00003 -0.00003 -0.00030 -0.00030 -0.00033 -0.00010 -0.00009 -0.00002 -0.00002 -0.00001 0.00038 0.00042 0.00043 -0.00001 -0.00000 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00004 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00005 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00006 0.00004 0.00005 0.00003 0.00001 0.00002 0.00005 0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 3.67415 3.10377 3.01179 3.01568 2.61565 2.78342 2.78140 2.58486 2.45053 2.58361 2.47467 2.69574 2.67035 2.67215 2.68869 2.85809 2.06272 2.05711 2.85856 2.06297 2.05716 2.60151 2.04762 2.60042 2.04781 2.04782 2.67426 2.04799 2.04771 2.06405 2.06347 2.06675 2.06668 2.06411 2.06424 2.00579 2.06262 2.05830 1.75223 1.74236 1.79035 2.17128 2.16603 2.16029 2.03227 2.04852 2.10511 2.09188 2.08617 2.10622 2.09190 2.08504 2.02157 2.09994 2.16088 1.95494 1.88644 1.80111 1.95910 1.95231 1.90222 1.95257 1.88702 1.80267 1.95936 1.95298 1.90163 2.09072 2.07309 2.11938 2.09293 2.07091 2.11935 2.11320 2.07097 2.09897 2.10762 2.09150 2.08407 2.10389 2.09432 2.08498 1.93502 1.94908 1.89452 1.90178 1.89389 1.88819 1.89618 1.93467 1.94706 1.89387 1.88859 1.90218 -0.69077 -2.92352 1.52946 -0.62377 1.57108 -2.92075 -0.70524 -2.88979 1.59433 2.30950 -0.87323 -1.30490 0.86224 2.87548 -1.31467 0.85162 2.86518 0.01020 -3.13800 3.10460 0.00574 0.00754 -3.14137 0.00810 -3.12373 -0.01750 3.13138 3.13069 -0.00362 -3.13127 0.00728 0.00378 -3.14085 -3.13321 0.00684 0.00116 3.14121 -3.11289 0.01879 -0.01586 3.11582 -0.95398 1.17043 -3.03265 -3.07999 -0.95558 1.12453 1.05851 -3.10027 -1.02016 -3.04395 -0.96447 1.15879 1.11402 -3.08969 -0.96643 -1.03059 1.04889 -3.11104 -0.00149 3.13997 -3.13996 0.00150 0.00116 3.14122 -3.13884 0.00121 -0.00102 -3.14108 3.14070 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001152 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.929014e-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 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9443 1.6425 1.5937 1.5958 1.3841 1.4729 1.4719 1.3678 1.2968 1.3672 1.3096 1.4265 1.4131 1.4141 1.4228 1.5124 1.0915 1.0886 1.5127 1.0917 1.0886 1.3767 1.0836 1.3761 1.0837 1.0837 1.4152 1.0838 1.0836 1.0923 1.0919 1.0937 1.0936 1.0923 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 114.9234 118.1797 117.9317 100.3937 99.83 102.5802 124.4028 124.1094 123.7818 116.4422 117.3727 120.613 119.8569 119.529 120.6774 119.8579 119.4635 115.8278 120.3183 123.8086 112.0096 108.0842 103.1955 112.2494 111.8598 108.989 111.8714 108.1191 103.2856 112.262 111.9009 108.9548 119.789 118.779 121.4318 119.9157 118.6547 121.4295 121.0762 118.6579 120.2635 120.7579 119.8348 119.4073 120.5445 119.9959 119.4596 110.869 111.6747 108.5491 108.9636 108.5106 108.1845 108.645 110.8499 111.5559 108.5099 108.2077 108.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 -39.5814 -167.5082 87.6281 -35.7367 90.0178 -167.345 -40.3899 -165.5555 91.3669 132.3299 -50.0276 -74.764 49.404 164.7537 -75.3467 48.7698 164.1379 0.585 -179.7941 177.8818 0.3312 0.4333 -179.9867 0.4653 -178.9777 -1.0045 179.4139 179.3734 -0.2083 -179.4077 0.4182 0.2173 -179.9568 -179.5184 0.3932 0.0667 179.9783 -178.3578 1.0763 -0.9119 178.5223 -54.6595 67.0602 -173.758 -176.4702 -54.7505 64.4312 60.6471 -177.6333 -58.4515 -174.4088 -55.2627 66.3913 63.8268 -177.0271 -55.3731 -59.0512 60.0949 -178.2511 -0.0855 179.9073 -179.9067 0.0862 0.0667 179.9791 -179.8424 0.0699 -0.0587 -179.9715 179.9484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0341985594 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8863,.127,1.887;1.9024,-.0092,-.0234;.4978,.3594,-.7661;2.8859,.9383,-.8285;2.1751,-1.4308,-.6722;-1.6938,.7829,-.7369;-2.189,-1.5607,.6904;-2.9598,.4362,-.4004;-3.211,-.7449,.3333;-.748,-.0142,-.3753;3.2673,2.2528,-.3635;3.1203,-2.3756,-.1226;-4.0367,1.2591,-.7814;-4.5331,-1.0817,.6827;-.9863,-1.2174,.3449;-5.3141,.9091,-.4329;-5.5649,-.2654,.304;2.1502,3.2575,-.4918;4.5527,-1.9412,-.3098;3.6177,2.1786,.6673;4.114,2.5269,-.989;2.8898,-2.5388,.9316;2.9206,-3.3005,-.6593;-3.8361,2.1601,-1.3456;-4.7118,-1.9884,1.2454;-.1817,-1.8913,.6109;-6.143,1.5394,-.7255;1.7713,3.3085,-1.512;1.3206,3.041,.1816;2.5375,4.2418,-.2287;5.2053,-2.7537,.0098;4.7738,-1.727,-1.355;4.8026,-1.0663,.29;-6.5823,-.5209,.5679; 0.000000 1.915376 0.000000 3.003469 1.631057 0.000000 3.005241 1.585288 2.458032 0.000000 3.009984 1.586289 2.455036 2.478423 0.000000 4.486895 3.750915 2.232348 4.583241 4.457963 0.000000 4.570407 4.433603 3.609348 5.857226 4.573781 2.788359 0.000000 5.367723 4.897138 3.477777 5.882840 5.470595 1.355101 2.402375 0.000000 5.399670 5.178363 4.022849 6.430771 5.521919 2.404449 1.355502 1.412909 0.000000 3.475306 2.673734 1.358137 3.783956 3.261861 1.288686 2.367192 2.257324 2.664949 0.000000 3.389865 2.663718 3.378933 1.445563 3.854568 5.187747 6.739846 6.486810 7.172180 4.611182 0.000000 3.438720 2.663301 3.843470 3.396425 1.445043 5.790486 5.432731 6.704619 6.553825 4.539197 4.637087 0.000000 6.594265 6.120214 4.622993 6.930252 6.770152 2.391276 3.678443 1.407845 2.437229 3.549916 7.383220 8.054128 0.000000 6.642314 6.562411 5.430118 7.836200 6.852598 3.681559 2.392522 2.439741 1.408400 4.072540 8.547548 7.803718 2.805151 0.000000 3.526644 3.152781 2.433766 4.584508 3.327827 2.381645 1.297642 2.680443 2.274366 1.422322 5.535110 4.292342 4.087396 3.565484 0.000000 7.605247 7.286271 5.847390 8.209623 7.849925 3.635274 4.138545 2.401551 2.783135 4.658867 8.686309 9.056805 1.369517 2.411977 4.884389 0.000000 7.627640 7.478951 6.188119 8.610953 7.887952 4.143491 3.636423 2.788406 2.402475 4.871054 9.208496 8.948122 2.416092 1.369050 4.676770 1.409064 0.000000 3.940551 3.309357 3.347239 2.456255 4.691850 4.578120 6.590938 5.837751 6.740991 4.372317 1.507933 5.727972 6.508089 8.054414 5.528246 7.825199 8.518610 0.000000 4.026611 3.292192 4.684332 3.367330 2.458568 6.828011 6.826141 7.880229 7.881575 5.640488 4.386929 1.508457 9.178377 9.180179 5.624284 10.270990 10.273822 5.729898 0.000000 2.948672 2.864581 3.885581 2.076344 4.111377 5.668504 6.906622 6.887662 7.435696 4.995556 1.091234 4.648931 7.844455 8.778741 5.730063 9.088478 9.509313 2.158978 4.336114 0.000000 4.358140 3.500709 4.221869 2.014313 4.418493 6.069204 7.697836 7.399736 8.130680 5.520265 1.087743 5.076690 8.251386 9.517819 6.466184 9.582075 10.156323 2.153549 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6311,-.1184,1.9577;1.8741,.0058,.0327;.5326,.4438,-.8075;2.923,1.0674,-.5266;2.2692,-1.3229,-.7581;-1.6649,.9141,-.4741;-2.2154,-1.8299,-.122;-2.9419,.4837,-.2396;-3.2181,-.9032,-.0514;-.7473,-.0008,-.5245;3.1604,2.3903,.0761;3.2302,-2.3185,-.2566;-3.9989,1.4193,-.1747;-4.5453,-1.32,.2019;-1.0047,-1.3902,-.3585;-5.2817,.9858,.0736;-5.557,-.3893,.2634;2.0388,3.3594,-.2242;4.6587,-1.8383,-.3867;3.3113,2.2521,1.1483;4.0995,2.7045,-.3761;2.9659,-2.5556,.7757;3.0363,-3.1895,-.8802;-3.7756,2.4696,-.3201;-4.7403,-2.3767,.3425;-.1968,-2.1084,-.4354;-6.0927,1.7029,.125;1.8661,3.4335,-1.3002;1.1084,3.0636,.2649;2.3225,4.3469,.1507;5.329,-2.6516,-.0946;4.8823,-1.5582,-1.4185;4.8555,-.9834,.2642;-6.5747,-.7073,.457; 0.6482669 0.1748232 0.1515577 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= 539 539 539 539 539 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 524 RedAO= T EigKep= 1.53D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 4.67D-07 NBFU= 523 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= 539 538 539 539 539 MxSgAt= 34 MxSgA2= 34. 1 5.28495727e-01 5.93728786e-02 -2.86594862e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 15 8 8 8 7 7 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 0.000275665 0.001102030 0.014948342 -0.001157594 0.000084388 -0.005258445 0.008493588 0.004348908 -0.005708882 0.002554261 -0.005079849 -0.005199590 -0.005390620 -0.000369012 -0.005282201 0.000256502 0.010340789 -0.006060590 -0.004735649 -0.009724785 0.006091403 -0.003719073 0.003774611 -0.001664129 -0.004364866 -0.002006040 0.001719686 -0.003986032 -0.007120319 0.004589754 0.005144425 0.010892341 0.002752012 0.006724826 -0.009712008 0.003464825 0.000684236 0.003771915 -0.002233863 -0.000973627 -0.003565299 0.002233234 0.009977223 -0.002307508 -0.001347300 -0.004597999 0.002433345 -0.000942113 -0.005106430 -0.000493893 0.000852540 -0.002328780 0.003133856 0.000068303 0.003872888 0.000197822 -0.000051901 0.000224952 -0.001229759 0.000609322 0.000714115 -0.000932546 -0.001422072 -0.001338550 0.000636197 0.000791534 -0.001172304 -0.000274556 -0.001187790 0.000725765 0.000929971 -0.000609184 0.000376770 -0.001091681 0.000611872 0.002009348 0.001299418 -0.000968980 -0.001220807 0.000911233 -0.000356978 -0.000365059 -0.001097653 -0.002019662 -0.001220162 -0.001407437 0.000761877 0.001194963 0.002257054 0.000746370 0.001316329 -0.002093562 0.000974413 -0.000863666 0.000700868 -0.002066654 -0.000579103 0.002004847 0.000793328 -0.001425535 -0.000313689 0.000371521 0.014948342 0.003873905 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.42477542950 -1541.42477669449 -0.000001264989 -1541.42477670424 -0.000000009750 -1541.42477670759 -0.000000003346 -1541.42477670864 -0.000000001054 -1541.42477670862 0.000000000018 -1541.42477670863 -0.000000000006 -1541.42477670861 0.000000000018 -1541.42477671 8 1.537022801690e+03 -7.128326350238e+03 2.300794755826e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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) PT29232.300S 2024-09-24T04:34:26.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S P O O O N N 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 -0.129983 -0.034179 0.002971 -0.041143 -0.121436 -0.198696 -0.092849 0.018387 -0.140393 0.314320 -0.227600 -0.137500 -0.386104 -0.329275 0.135074 -0.161419 -0.155962 -0.491451 -0.555899 0.204266 0.193004 0.201638 0.192319 0.162585 0.164337 0.224683 0.174135 0.167141 0.184789 0.169637 0.170313 0.169372 0.181946 0.172971 -0.00000 -88.82134 -77.21908 -19.18651 -19.16865 -19.16810 -14.34483 -14.34297 -10.29676 -10.23416 -10.23404 -10.23315 -10.23266 -10.22762 -10.18890 -10.18749 -10.18673 -10.18627 -10.16109 -10.16075 -7.90933 -6.69898 -5.87377 -5.86595 -5.86584 -4.86151 -4.86067 -4.85943 -1.12136 -1.07303 -1.04960 -0.99719 -0.93213 -0.86479 -0.79323 -0.77129 -0.76533 -0.76326 -0.74074 -0.69236 -0.67999 -0.65500 -0.63735 -0.62265 -0.59713 -0.56752 -0.54792 -0.53665 -0.52726 -0.50224 -0.49255 -0.48353 -0.47874 -0.47383 -0.45152 -0.44721 -0.44289 -0.44196 -0.43776 -0.42035 -0.40376 -0.39916 -0.38679 -0.37964 -0.37721 -0.37629 -0.36974 -0.36198 -0.35191 -0.34450 -0.33970 -0.33552 -0.33191 -0.32445 -0.27662 -0.27044 -0.26393 -0.25916 -0.25580 -0.08745 -0.04005 -0.01325 -0.00219 0.01186 0.01726 0.01887 0.02318 0.02699 0.02889 0.03098 0.03427 0.03787 0.04533 0.05091 0.05419 0.05943 0.06033 0.06282 0.06426 0.06899 0.07271 0.07431 0.07761 0.07782 0.08462 0.08833 0.09243 0.09366 0.09841 0.09949 0.10234 0.10690 0.11199 0.12349 0.12455 0.12624 0.12976 0.13252 0.13654 0.13907 0.14237 0.14786 0.14844 0.15147 0.15442 0.16057 0.16379 0.16571 0.16940 0.17568 0.17664 0.18037 0.18152 0.18826 0.19135 0.19267 0.19713 0.20011 0.20216 0.20395 0.20974 0.21601 0.21735 0.21838 0.22431 0.22623 0.22934 0.23195 0.23328 0.23631 0.24268 0.24404 0.25163 0.25266 0.25778 0.26220 0.26296 0.26512 0.27159 0.27501 0.27750 0.27873 0.28405 0.28522 0.28702 0.29334 0.29409 0.29665 0.29903 0.30721 0.30962 0.31400 0.32014 0.32086 0.32751 0.33569 0.34084 0.34428 0.34656 0.35047 0.35539 0.36060 0.36615 0.37013 0.37699 0.37786 0.38062 0.39397 0.39604 0.41316 0.41506 0.42589 0.43064 0.44139 0.44321 0.45148 0.46383 0.47143 0.47713 0.49360 0.49661 0.50946 0.52928 0.53072 0.53139 0.53502 0.54111 0.55027 0.55499 0.56108 0.56305 0.57073 0.57839 0.58673 0.58795 0.59590 0.60267 0.61101 0.62034 0.62553 0.62992 0.63866 0.65359 0.65616 0.65930 0.66540 0.67691 0.68387 0.69167 0.69485 0.69683 0.70421 0.71101 0.71405 0.71611 0.72133 0.72710 0.73113 0.73998 0.74364 0.75751 0.76444 0.77101 0.77825 0.79010 0.80404 0.82097 0.82977 0.83156 0.83961 0.84297 0.84997 0.86134 0.86445 0.86936 0.88024 0.88971 0.89770 0.89962 0.91471 0.92450 0.92582 0.93478 0.94098 0.95414 0.95800 0.96608 0.97384 0.97645 0.98874 0.99280 0.99384 1.00769 1.01136 1.01715 1.02110 1.04059 1.05059 1.05552 1.07636 1.08312 1.08983 1.09764 1.11123 1.12006 1.13586 1.14232 1.15658 1.18358 1.19332 1.20936 1.21835 1.23353 1.24004 1.25153 1.26413 1.26768 1.27732 1.29255 1.31102 1.31302 1.34008 1.34467 1.38340 1.39870 1.42152 1.44042 1.46859 1.47429 1.48529 1.49744 1.50311 1.50886 1.53215 1.53720 1.54639 1.56073 1.56152 1.56552 1.56683 1.57958 1.58591 1.59009 1.59792 1.60140 1.61213 1.61674 1.62167 1.63429 1.63724 1.64917 1.65227 1.65687 1.67117 1.67598 1.69078 1.70244 1.71056 1.72057 1.72475 1.74077 1.74722 1.75883 1.77537 1.78219 1.79205 1.80153 1.81287 1.82848 1.84006 1.84273 1.85184 1.85928 1.87075 1.87764 1.89457 1.89919 1.90263 1.91738 1.93808 1.94372 1.96180 1.96499 1.97135 1.98229 1.99104 1.99852 2.01155 2.01667 2.04476 2.05916 2.06743 2.10053 2.12003 2.12582 2.15942 2.18450 2.19004 2.20177 2.26005 2.26915 2.27209 2.28202 2.28969 2.29787 2.32891 2.33401 2.34450 2.34659 2.39670 2.42490 2.45469 2.46570 2.46683 2.48980 2.49342 2.49429 2.50020 2.51155 2.51874 2.57505 2.58159 2.58469 2.59545 2.60225 2.62948 2.63496 2.64218 2.64887 2.65550 2.66158 2.66455 2.69182 2.71102 2.71926 2.73153 2.74038 2.74252 2.75368 2.76366 2.77782 2.79384 2.79623 2.80113 2.80658 2.81377 2.82725 2.83147 2.83900 2.84155 2.85465 2.86923 2.88146 2.88270 2.90058 2.91685 2.92245 2.93673 2.94520 2.97769 3.00621 3.01190 3.02400 3.05807 3.06425 3.08910 3.09450 3.11370 3.16105 3.18558 3.26169 3.28126 3.28577 3.30250 3.33938 3.36788 3.39430 3.40571 3.44585 3.46807 3.50526 3.53287 3.59595 3.72821 3.80720 3.81156 3.81624 3.81953 3.84097 3.84612 3.88586 3.89126 3.92466 3.93466 3.95570 3.96639 3.98597 4.03727 4.09519 4.15682 4.16779 4.22327 4.23098 4.35978 4.55443 4.82518 4.93518 5.06064 5.06613 5.06844 5.10264 5.11526 5.16979 5.40298 5.43471 5.49042 5.69179 7.23423 7.99438 13.96371 13.98621 14.03025 17.37373 17.39256 17.50869 23.61203 23.83819 23.84714 23.85412 23.92136 23.93251 23.97622 23.98010 23.99929 24.00103 24.11279 24.18531 35.57482 35.75179 49.88449 49.89782 49.92533 163.35149 189.19681 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 S P O O O N N 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 -0.128107 0.071492 -0.022571 -0.105897 -0.136192 -0.172902 -0.098260 0.031346 -0.179776 0.089328 -0.234162 -0.035633 -0.330856 -0.309297 0.248007 -0.164104 -0.139747 -0.497195 -0.614833 0.200649 0.196310 0.197847 0.193054 0.165805 0.167497 0.216624 0.176978 0.167698 0.179814 0.171442 0.172137 0.168410 0.179223 0.175869 -0.00000 4.49433588e-01 1.30358517e-01 -2.75313328e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1423 0.3313 -0.6998 1.3800 -87.3887 -112.8127 -137.3505 -4.9964 -2.9815 2.1858 25.1286 -0.2954 -24.8332 -4.9964 -2.9815 2.1858 -53.3137 22.4928 -18.4081 63.5781 7.8932 9.3645 12.3389 -0.3800 -3.8838 7.0507 -6011.7512 -1690.7064 -589.4236 -101.5500 -123.2946 -32.2411 12.6658 -31.6211 2.2975 -1261.8292 -1423.9047 -411.0682 -3.5252 -17.1337 4.1783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.4247767 5.311E-9 1.002E-5 18.5082164,-0.0381009,-18.4701155,-4.3581974,-1.9308801,-1.3274131 C01 [X(C12H15N2O3P1S1)] 0.4482095 0.0760769 -0.2968196 0.000000008 0.000009387 0.000005617 -0.000029235 0.000016871 -0.000005846 0.000013775 -0.000004300 0.000014989 0.000026931 -0.000002856 -0.000019227 -0.000011935 -0.000026482 -0.000010302 0.000020374 0.000001387 -0.000005134 0.000022192 -0.000005967 0.000008738 -0.000021288 -0.000020054 0.000010666 -0.000013085 0.000026331 0.000002799 -0.000008062 0.000000071 -0.000000917 -0.000005643 -0.000001014 -0.000007521 0.000004651 0.000007873 0.000013240 0.000007218 -0.000004120 -0.000000302 0.000008850 0.000001769 0.000009792 -0.000011892 -0.000001138 0.000012381 -0.000003931 -0.000007400 0.000005493 -0.000000609 0.000010684 0.000006967 -0.000004894 0.000001433 -0.000017253 0.000005399 -0.000000029 0.000004704 0.000000402 0.000003730 -0.000014823 -0.000002346 -0.000001501 -0.000015697 0.000000689 0.000005111 0.000004246 0.000003721 -0.000000289 0.000007433 -0.000001759 -0.000002550 -0.000004107 0.000001036 0.000004403 0.000015155 -0.000001274 -0.000000183 0.000009554 0.000001750 0.000000943 0.000000876 -0.000001904 -0.000007542 -0.000012552 0.000001354 0.000000524 -0.000013378 0.000000215 -0.000005036 -0.000019352 -0.000002893 0.000002581 0.000004005 -0.000002642 -0.000004209 0.000002706 0.000002670 -0.000000370 -0.000003711 0.000002157 0.000001941 0.000010760 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,.1772,1.9297;1.8786,-.018,.0082;.5344,.3002,-.8804;2.9373,.9203,-.7259;2.244,-1.4642,-.5589;-1.6516,.856,-.6088;-2.2402,-1.7841,.1908;-2.9323,.4915,-.2961;-3.2276,-.8413,.1182;-.7488,-.0704,-.5174;3.202,2.3194,-.3491;3.1952,-2.3812,.0897;-3.9739,1.4431,-.3752;-4.5582,-1.1885,.4476;-1.0257,-1.4096,-.1249;-5.2603,1.0779,-.0484;-5.5546,-.243,.3654;2.0921,3.2457,-.7934;4.6294,-1.953,-.1294;3.3629,2.3551,.7299;4.1405,2.5396,-.8547;2.9392,-2.4425,1.1492;2.9808,-3.3387,-.3818;-3.736,2.4517,-.692;-4.7678,-2.2047,.7603;-.2299,-2.1444,-.0908;-6.0595,1.8075,-.1074;1.9083,3.1465,-1.8655;1.1629,3.0494,-.2545;2.3952,4.2761,-.587;5.2903,-2.7193,.2854;4.8455,-1.8486,-1.195;4.8468,-1.007,.3717;-6.5748,-.5078,.6173; Gaussian 16 GINC-FUENLABRADA ALCAMI Optimization Quinalphos CONF62 water EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,.1772,1.9297;1.8786,-.018,.0082;.5344,.3002,-.8804;2.9373,.9203,-.7259;2.244,-1.4642,-.5589;-1.6516,.856,-.6088;-2.2402,-1.7841,.1908;-2.9323,.4915,-.2961;-3.2276,-.8413,.1182;-.7488,-.0704,-.5174;3.202,2.3194,-.3491;3.1952,-2.3812,.0897;-3.9739,1.4431,-.3752;-4.5582,-1.1885,.4476;-1.0257,-1.4096,-.1249;-5.2603,1.0779,-.0484;-5.5546,-.243,.3654;2.0921,3.2457,-.7934;4.6294,-1.953,-.1294;3.3629,2.3551,.7299;4.1405,2.5396,-.8547;2.9392,-2.4425,1.1492;2.9808,-3.3387,-.3818;-3.736,2.4517,-.692;-4.7678,-2.2047,.7603;-.2299,-2.1444,-.0908;-6.0595,1.8075,-.1074;1.9083,3.1465,-1.8655;1.1629,3.0494,-.2545;2.3952,4.2761,-.587;5.2903,-2.7193,.2854;4.8455,-1.8486,-1.195;4.8468,-1.007,.3717;-6.5748,-.5078,.6173; Optimization Quinalphos CONF62 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9443 1.6425 1.5937 1.5958 1.3841 1.4729 1.4719 1.3678 1.2968 1.3672 1.3096 1.4265 1.4131 1.4141 1.4228 1.5124 1.0915 1.0886 1.5127 1.0917 1.0886 1.3767 1.0836 1.3761 1.0837 1.0837 1.4152 1.0838 1.0836 1.0923 1.0919 1.0937 1.0936 1.0923 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 114.9234 118.1797 117.9317 100.3937 99.83 102.5802 124.4028 124.1094 123.7818 116.4422 117.3727 120.613 119.8569 119.529 120.6774 119.8579 119.4635 115.8278 120.3183 123.8086 112.0096 108.0842 103.1955 112.2494 111.8598 108.989 111.8714 108.1191 103.2856 112.262 111.9009 108.9548 119.789 118.779 121.4318 119.9157 118.6547 121.4295 121.0762 118.6579 120.2635 120.7579 119.8348 119.4073 120.5445 119.9959 119.4596 110.869 111.6747 108.5491 108.9636 108.5106 108.1845 108.645 110.8499 111.5559 108.5099 108.2077 108.9871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 34 -39.5814 -167.5082 87.6281 -35.7367 90.0178 -167.345 -40.3899 -165.5555 91.3669 132.3299 -50.0276 -74.764 49.404 164.7537 -75.3467 48.7698 164.1379 0.585 -179.7941 177.8818 0.3312 0.4333 -179.9867 0.4653 -178.9777 -1.0045 179.4139 179.3734 -0.2083 -179.4077 0.4182 0.2173 -179.9568 -179.5184 0.3932 0.0667 179.9783 -178.3578 1.0763 -0.9119 178.5223 -54.6595 67.0602 -173.758 -176.4702 -54.7505 64.4312 60.6471 -177.6333 -58.4515 -174.4088 -55.2627 66.3913 63.8268 -177.0271 -55.3731 -59.0512 60.0949 -178.2511 -0.0855 179.9073 -179.9067 0.0862 0.0667 179.9791 -179.8424 0.0699 -0.0587 -179.9715 179.9484 0.0356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00203 0.00264 0.00273 0.00402 0.00450 0.00621 0.00745 0.01003 0.01256 0.01686 0.01723 0.01970 0.02245 0.02373 0.02469 0.02549 0.02651 0.02875 0.02970 0.03440 0.04246 0.04264 0.04269 0.04407 0.04418 0.04442 0.04474 0.06023 0.06083 0.09288 0.09351 0.10759 0.10884 0.11075 0.11827 0.12028 0.12220 0.12225 0.12244 0.12460 0.12531 0.12538 0.13010 0.13142 0.13399 0.14177 0.15620 0.16070 0.16702 0.16819 0.18855 0.18915 0.19042 0.19681 0.20017 0.20600 0.20855 0.22635 0.23322 0.24349 0.24677 0.26715 0.26922 0.27324 0.27491 0.28831 0.29893 0.31457 0.32227 0.33560 0.33583 0.33608 0.33706 0.33821 0.33843 0.34377 0.34426 0.35079 0.35153 0.35333 0.35637 0.35804 0.35966 0.35979 0.36441 0.37964 0.39441 0.40397 0.41356 0.41858 0.43487 0.44975 0.47954 0.50391 0.57193 0.62268 Angle between quadratic step and forces= 73.51 degrees. 1 2 0.00072933 0.00000021 0.00000010 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 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 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 3.67411 3.10381 3.01173 3.01562 2.61566 2.78343 2.78140 2.58482 2.45053 2.58357 2.47469 2.69578 2.67036 2.67217 2.68869 2.85808 2.06273 2.05711 2.85854 2.06298 2.05716 2.60150 2.04762 2.60042 2.04781 2.04782 2.67427 2.04799 2.04771 2.06405 2.06348 2.06676 2.06670 2.06411 2.06425 2.00579 2.06263 2.05830 1.75220 1.74236 1.79036 2.17124 2.16612 2.16040 2.03230 2.04854 2.10509 2.09190 2.08617 2.10622 2.09191 2.08503 2.02158 2.09995 2.16087 1.95494 1.88642 1.80110 1.95912 1.95232 1.90222 1.95252 1.88704 1.80267 1.95934 1.95304 1.90162 2.09071 2.07308 2.11938 2.09292 2.07092 2.11934 2.11318 2.07097 2.09899 2.10762 2.09151 2.08405 2.10390 2.09432 2.08496 1.93503 1.94909 1.89454 1.90177 1.89387 1.88818 1.89621 1.93470 1.94702 1.89386 1.88858 1.90218 -0.69083 -2.92357 1.52940 -0.62372 1.57111 -2.92072 -0.70494 -2.88949 1.59465 2.30959 -0.87315 -1.30488 0.86226 2.87549 -1.31505 0.85119 2.86475 0.01021 -3.13800 3.10462 0.00578 0.00756 -3.14136 0.00812 -3.12375 -0.01753 3.13136 3.13066 -0.00364 -3.13125 0.00730 0.00379 -3.14084 -3.13319 0.00686 0.00116 3.14121 -3.11293 0.01879 -0.01592 3.11580 -0.95399 1.17042 -3.03265 -3.07999 -0.95558 1.12454 1.05849 -3.10029 -1.02017 -3.04401 -0.96452 1.15875 1.11399 -3.08971 -0.96644 -1.03064 1.04885 -3.11107 -0.00149 3.13998 -3.13996 0.00150 0.00116 3.14123 -3.13884 0.00122 -0.00102 -3.14110 3.14069 0.00062 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00012 0.00008 0.00009 0.00001 0.00003 0.00004 0.00006 -0.00003 0.00005 -0.00004 -0.00006 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00007 -0.00000 -0.00002 0.00012 -0.00016 -0.00018 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00008 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00012 -0.00003 -0.00003 0.00002 -0.00010 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00008 0.00000 -0.00000 -0.00000 0.00012 0.00010 0.00010 -0.00033 -0.00029 -0.00028 -0.00074 -0.00073 -0.00080 0.00042 0.00044 0.00050 0.00053 0.00052 0.00060 0.00068 0.00067 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00018 0.00023 0.00020 0.00015 0.00019 0.00017 0.00018 0.00023 0.00020 0.00021 0.00016 0.00021 0.00015 0.00010 0.00014 0.00019 0.00014 0.00018 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00012 0.00008 0.00009 0.00001 0.00003 0.00004 0.00006 -0.00003 0.00005 -0.00004 -0.00006 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00007 -0.00000 -0.00002 0.00012 -0.00016 -0.00018 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00008 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 0.00012 -0.00003 -0.00003 0.00002 -0.00010 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00004 -0.00005 0.00001 0.00001 -0.00001 -0.00007 -0.00001 0.00008 0.00000 -0.00000 -0.00000 0.00012 0.00010 0.00010 -0.00033 -0.00029 -0.00028 -0.00074 -0.00073 -0.00080 0.00042 0.00044 0.00050 0.00053 0.00052 0.00060 0.00068 0.00067 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00018 0.00023 0.00020 0.00015 0.00019 0.00017 0.00018 0.00023 0.00020 0.00021 0.00016 0.00021 0.00015 0.00010 0.00014 0.00019 0.00014 0.00018 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 3.67415 3.10369 3.01181 3.01572 2.61566 2.78345 2.78144 2.58488 2.45050 2.58363 2.47465 2.69571 2.67034 2.67214 2.68871 2.85809 2.06272 2.05710 2.85856 2.06297 2.05716 2.60152 2.04762 2.60043 2.04781 2.04782 2.67425 2.04799 2.04770 2.06405 2.06347 2.06675 2.06669 2.06410 2.06423 2.00580 2.06259 2.05828 1.75227 1.74236 1.79035 2.17136 2.16596 2.16022 2.03228 2.04854 2.10510 2.09188 2.08618 2.10622 2.09190 2.08504 2.02156 2.09996 2.16088 1.95501 1.88641 1.80108 1.95911 1.95228 1.90222 1.95265 1.88700 1.80264 1.95936 1.95294 1.90163 2.09071 2.07310 2.11937 2.09292 2.07092 2.11934 2.11318 2.07096 2.09901 2.10762 2.09149 2.08407 2.10389 2.09431 2.08499 1.93503 1.94913 1.89449 1.90178 1.89388 1.88816 1.89614 1.93468 1.94710 1.89386 1.88858 1.90218 -0.69071 -2.92347 1.52950 -0.62406 1.57082 -2.92100 -0.70567 -2.89022 1.59385 2.31001 -0.87270 -1.30438 0.86279 2.87602 -1.31445 0.85188 2.86542 0.01020 -3.13802 3.10464 0.00578 0.00757 -3.14135 0.00811 -3.12372 -0.01752 3.13136 3.13068 -0.00362 -3.13125 0.00730 0.00379 -3.14085 -3.13320 0.00685 0.00115 3.14120 -3.11294 0.01874 -0.01590 3.11577 -0.95380 1.17065 -3.03245 -3.07984 -0.95538 1.12471 1.05867 -3.10006 -1.01997 -3.04380 -0.96435 1.15896 1.11413 -3.08961 -0.96630 -1.03045 1.04899 -3.11088 -0.00150 3.13997 -3.13996 0.00150 0.00116 3.14122 -3.13884 0.00122 -0.00101 -3.14108 3.14071 0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.002366 0.000729 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.977543e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1749.1115119530 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0339692919 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.944258 0.000000 3.028079 1.642467 0.000000 3.040847 1.593741 2.486406 0.000000 3.038648 1.595799 2.477748 2.488870 0.000000 4.224124 3.688775 2.271879 4.590841 4.534516 0.000000 4.695679 4.485274 3.631900 5.912800 4.557721 2.820701 0.000000 5.109108 4.847396 3.520841 5.900934 5.539677 1.367829 2.427817 0.000000 5.307184 5.173368 4.056257 6.466990 5.548441 2.427611 1.367168 1.426543 0.000000 3.439727 2.680027 1.384145 3.822633 3.301754 1.296767 2.379657 2.265447 2.672579 0.000000 3.488952 2.709671 3.387515 1.472926 3.908644 5.076014 6.837261 6.401060 7.179693 4.620419 0.000000 3.507321 2.706462 3.900132 3.410543 1.471856 5.870219 5.469097 6.778483 6.604937 4.611308 4.721079 0.000000 6.213526 6.044327 4.678298 6.939808 6.866492 2.406719 3.706904 1.413095 2.453352 3.565386 7.229210 8.138679 0.000000 6.532581 6.557131 5.469449 7.874440 6.881790 3.707381 2.406995 2.453359 1.414052 4.085686 8.553390 7.852777 2.818539 0.000000 3.732252 3.223302 2.434845 4.636319 3.298869 2.399828 1.309550 2.697870 2.287011 1.422794 5.641761 4.336647 4.110060 3.585381 0.000000 7.249563 7.222813 5.905623 8.227101 7.939651 3.658730 4.167645 2.413492 2.800510 4.678910 8.558182 9.136794 1.376656 2.423971 4.911765 0.000000 7.390058 7.445250 6.238911 8.640452 7.947610 4.170238 3.659327 2.802444 2.415374 4.889277 9.151766 9.011543 2.427042 1.376080 4.702374 1.415165 0.000000 4.125751 3.367505 3.333157 2.475209 4.718238 4.445181 6.710967 5.751320 6.770069 4.375330 1.512428 5.801697 6.341924 8.088809 5.642700 7.701459 8.484488 0.000000 4.197687 3.365994 4.733885 3.387463 2.472520 6.897198 6.879156 7.948741 7.939131 5.711398 4.509932 1.512675 9.252602 9.237370 5.681163 10.344058 10.338432 5.822896 0.000000 3.016147 2.890611 3.849184 2.087854 4.183306 5.402298 6.987090 6.644993 7.350277 4.934113 1.091548 4.782331 7.475431 8.682233 5.845019 8.752028 9.295496 2.174648 4.571894 0.000000 4.416798 3.521662 4.244937 2.021517 4.440163 6.036830 7.778297 7.384563 8.164952 5.552619 1.088574 5.099059 8.202170 9.553148 6.543651 9.547917 10.160108 2.167592 4.577018 1.774750 0.000000 3.019785 2.881767 4.174215 3.850178 2.087470 5.919926 5.308307 6.720917 6.454140 4.691002 4.998914 1.091680 8.075383 7.633792 4.290722 9.003259 8.808872 6.070157 2.175123 4.834427 5.502718 0.000000 4.411405 3.520488 4.413022 4.273094 2.021840 6.253492 5.477544 7.045705 6.710527 4.960863 5.662521 1.088604 8.439979 7.883349 4.454139 9.355914 9.110138 6.656877 2.168339 5.813876 6.010276 1.774504 0.000000 6.412294 6.173658 4.785537 6.846886 7.149342 2.626393 4.578085 2.155280 3.429072 3.913411 6.947731 8.485904 1.083554 3.902031 4.751548 2.150591 3.418625 5.882813 9.470920 7.240615 7.878713 8.479426 8.873578 0.000000 6.950025 7.037237 6.089373 8.446502 7.173174 4.577502 2.624871 3.428460 2.154869 4.726545 9.231241 7.993186 3.902107 1.083654 3.926702 3.416406 2.150132 8.898276 9.442588 9.322105 10.221313 7.720446 7.913988 4.985544 0.000000 3.609450 2.996236 2.680259 4.452765 2.608094 3.360363 2.061647 3.780563 3.275341 2.180081 5.636509 3.438084 5.193111 4.465129 1.083659 5.974087 5.672361 5.910912 4.863242 5.816158 6.451702 3.416076 3.437980 5.811898 4.617411 0.000000 8.144458 8.146133 6.808028 9.061556 8.936226 4.537201 5.251246 3.398065 3.884144 5.647805 9.278726 10.160419 2.134056 3.396815 5.974036 1.083752 2.164102 8.305816 11.331111 9.475379 10.253488 10.030796 10.406014 2.480927 4.303408 7.042838 0.000000 4.825412 3.677757 3.310515 2.704412 4.804072 4.415699 6.763879 5.739679 6.798182 4.384769 2.158102 6.002946 6.302579 8.121502 5.691830 7.679220 8.494796 1.092250 6.035233 3.078789 2.524472 6.433343 6.738683 5.806757 8.949923 5.976247 8.268559 0.000000 3.641881 3.160763 2.888782 2.811396 4.651293 3.585787 5.928157 4.828636 5.878209 3.668402 2.167877 5.808698 5.383438 7.154317 4.968927 6.722169 7.506666 1.091945 6.087432 2.508263 3.079979 5.940220 6.642976 4.954618 7.988064 5.379841 7.329847 1.777785 0.000000 4.866362 4.365800 4.399577 3.402111 5.742355 5.298483 7.669339 6.541463 7.635528 5.364865 2.129784 6.739264 6.973966 8.904078 6.651610 8.314234 9.194026 1.093681 6.633444 2.522106 2.476457 6.960518 7.640010 6.397803 9.753209 6.954153 8.820764 1.774164 1.770274 0.000000 4.929864 4.360436 5.752820 4.450380 3.401180 7.859564 7.589001 8.846394 8.724121 6.643236 5.491091 2.131208 10.177808 9.968092 6.463445 11.218124 11.124358 6.853768 1.093649 5.446230 5.502548 2.520050 2.482533 10.448417 10.082497 5.562860 12.225562 7.104399 7.113727 7.620861 0.000000 4.903298 3.687943 4.827151 3.395314 2.705542 7.061908 7.220221 8.171763 8.240978 5.909086 4.559525 2.158103 9.449265 9.568834 5.984036 10.583298 10.638363 5.804749 1.092278 4.855366 4.457551 3.079240 2.521625 9.611865 9.816579 5.202531 11.552836 5.833380 6.199755 6.624606 1.774152 0.000000 3.743394 3.149661 4.676865 2.926660 2.801673 6.830920 7.131816 7.950215 8.080105 5.742723 3.780234 2.166935 9.185084 9.407054 5.907224 10.328486 10.429462 5.199243 1.092352 3.692437 3.818595 2.510789 3.079999 9.314463 9.696724 5.223099 11.273786 5.558060 5.515267 5.902584 1.770837 1.778398 0.000000 8.362581 8.489454 7.310038 9.712006 8.948120 5.253666 4.538613 3.885903 3.400542 5.951505 10.223088 9.961963 3.399382 2.135116 5.670615 2.164540 1.083600 9.549506 11.321623 10.342474 11.237021 9.723196 10.016006 4.304780 2.482922 6.590646 2.480228 9.564550 8.560692 10.237032 12.073986 11.640600 11.435112 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6311,-.1184,1.9577;1.8741,.0058,.0327;.5326,.4438,-.8075;2.923,1.0674,-.5266;2.2692,-1.3229,-.7581;-1.6649,.9141,-.4741;-2.2154,-1.8299,-.122;-2.9419,.4837,-.2396;-3.2181,-.9032,-.0514;-.7473,-.0008,-.5245;3.1604,2.3903,.0761;3.2302,-2.3185,-.2566;-3.9989,1.4193,-.1747;-4.5453,-1.32,.2019;-1.0047,-1.3902,-.3585;-5.2817,.9858,.0736;-5.557,-.3893,.2634;2.0388,3.3594,-.2242;4.6587,-1.8383,-.3867;3.3113,2.2521,1.1483;4.0995,2.7045,-.3761;2.9659,-2.5556,.7757;3.0363,-3.1895,-.8802;-3.7756,2.4696,-.3201;-4.7403,-2.3767,.3425;-.1968,-2.1084,-.4354;-6.0927,1.7029,.125;1.8661,3.4335,-1.3002;1.1084,3.0636,.2649;2.3225,4.3469,.1507;5.329,-2.6516,-.0946;4.8823,-1.5582,-1.4185;4.8555,-.9834,.2642;-6.5747,-.7073,.457; 0.6482669 0.1748232 0.1515577 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= 524 RedAO= T EigKep= 1.53D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 4.67D-07 NBFU= 523 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= 540 539 539 539 540 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.42477670885 -1541.42477671 1 1.537022802340e+03 -7.128326349936e+03 2.300794754873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10518 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9540583168. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 137550 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 3.49D+02 9.00D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 5.54D+01 1.76D+00. 102 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 3.94D-01 1.16D-01. 102 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 2.08D-03 4.87D-03. 102 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 1.87D-05 5.40D-04. 92 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 4.09D-08 1.41D-05. 38 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 5.66D-11 5.39D-07. 3 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 7.36D-14 2.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 643 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.460 -17.528 301.538 -20.721 -6.895 223.851 408.726 -17.852 323.140 -28.651 -9.484 251.260 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15860.300S 2024-09-24T05:07:36.000 -88.82134 -77.21908 -19.18651 -19.16865 -19.16810 -14.34483 -14.34297 -10.29676 -10.23416 -10.23404 -10.23315 -10.23266 -10.22762 -10.18890 -10.18748 -10.18673 -10.18627 -10.16109 -10.16075 -7.90933 -6.69898 -5.87377 -5.86595 -5.86584 -4.86151 -4.86067 -4.85943 -1.12136 -1.07303 -1.04960 -0.99719 -0.93213 -0.86479 -0.79323 -0.77129 -0.76533 -0.76326 -0.74074 -0.69236 -0.67999 -0.65500 -0.63735 -0.62265 -0.59713 -0.56752 -0.54792 -0.53665 -0.52726 -0.50224 -0.49255 -0.48353 -0.47874 -0.47383 -0.45152 -0.44721 -0.44289 -0.44196 -0.43776 -0.42035 -0.40376 -0.39916 -0.38679 -0.37964 -0.37721 -0.37629 -0.36974 -0.36198 -0.35191 -0.34450 -0.33970 -0.33552 -0.33191 -0.32445 -0.27662 -0.27044 -0.26393 -0.25916 -0.25580 -0.08745 -0.04005 -0.01325 -0.00219 0.01186 0.01726 0.01887 0.02318 0.02699 0.02889 0.03098 0.03427 0.03787 0.04533 0.05091 0.05419 0.05943 0.06033 0.06282 0.06426 0.06899 0.07271 0.07431 0.07761 0.07782 0.08462 0.08833 0.09243 0.09366 0.09841 0.09949 0.10234 0.10690 0.11199 0.12349 0.12455 0.12624 0.12976 0.13252 0.13654 0.13907 0.14237 0.14786 0.14844 0.15147 0.15442 0.16057 0.16379 0.16571 0.16940 0.17568 0.17664 0.18037 0.18152 0.18826 0.19135 0.19267 0.19713 0.20011 0.20216 0.20395 0.20974 0.21601 0.21735 0.21838 0.22431 0.22623 0.22934 0.23195 0.23328 0.23631 0.24268 0.24404 0.25163 0.25266 0.25778 0.26220 0.26296 0.26512 0.27159 0.27501 0.27750 0.27873 0.28405 0.28522 0.28702 0.29334 0.29409 0.29665 0.29903 0.30721 0.30962 0.31400 0.32014 0.32086 0.32751 0.33569 0.34084 0.34428 0.34656 0.35047 0.35539 0.36060 0.36615 0.37013 0.37699 0.37786 0.38062 0.39397 0.39604 0.41316 0.41506 0.42589 0.43064 0.44139 0.44321 0.45148 0.46383 0.47143 0.47713 0.49360 0.49661 0.50946 0.52928 0.53072 0.53139 0.53502 0.54111 0.55027 0.55499 0.56108 0.56305 0.57073 0.57839 0.58673 0.58795 0.59590 0.60267 0.61101 0.62034 0.62553 0.62992 0.63866 0.65359 0.65616 0.65930 0.66540 0.67691 0.68387 0.69167 0.69485 0.69683 0.70421 0.71101 0.71405 0.71611 0.72133 0.72710 0.73113 0.73998 0.74364 0.75751 0.76444 0.77101 0.77825 0.79010 0.80404 0.82097 0.82977 0.83156 0.83961 0.84297 0.84997 0.86134 0.86445 0.86936 0.88024 0.88971 0.89770 0.89962 0.91471 0.92450 0.92582 0.93478 0.94098 0.95414 0.95800 0.96608 0.97384 0.97645 0.98874 0.99280 0.99384 1.00769 1.01136 1.01715 1.02110 1.04059 1.05059 1.05552 1.07636 1.08312 1.08983 1.09764 1.11123 1.12006 1.13586 1.14232 1.15658 1.18358 1.19332 1.20936 1.21835 1.23353 1.24004 1.25153 1.26413 1.26768 1.27732 1.29255 1.31102 1.31302 1.34008 1.34467 1.38340 1.39870 1.42152 1.44042 1.46859 1.47429 1.48529 1.49744 1.50311 1.50886 1.53215 1.53720 1.54639 1.56073 1.56152 1.56552 1.56683 1.57958 1.58591 1.59009 1.59792 1.60140 1.61213 1.61674 1.62167 1.63429 1.63724 1.64917 1.65227 1.65687 1.67117 1.67598 1.69078 1.70244 1.71056 1.72057 1.72475 1.74077 1.74722 1.75883 1.77537 1.78219 1.79205 1.80153 1.81287 1.82848 1.84006 1.84273 1.85184 1.85928 1.87075 1.87764 1.89457 1.89919 1.90263 1.91738 1.93808 1.94372 1.96180 1.96499 1.97135 1.98229 1.99104 1.99852 2.01155 2.01667 2.04476 2.05916 2.06743 2.10053 2.12003 2.12582 2.15942 2.18450 2.19004 2.20177 2.26005 2.26915 2.27209 2.28202 2.28969 2.29787 2.32891 2.33401 2.34450 2.34659 2.39670 2.42490 2.45469 2.46570 2.46683 2.48980 2.49342 2.49429 2.50020 2.51155 2.51874 2.57505 2.58159 2.58469 2.59545 2.60225 2.62948 2.63496 2.64218 2.64887 2.65550 2.66158 2.66455 2.69182 2.71102 2.71926 2.73153 2.74038 2.74252 2.75368 2.76366 2.77782 2.79384 2.79623 2.80113 2.80658 2.81377 2.82725 2.83147 2.83900 2.84155 2.85465 2.86923 2.88146 2.88270 2.90058 2.91685 2.92245 2.93673 2.94520 2.97769 3.00621 3.01190 3.02400 3.05807 3.06425 3.08910 3.09450 3.11370 3.16105 3.18558 3.26169 3.28126 3.28577 3.30250 3.33938 3.36788 3.39430 3.40571 3.44585 3.46807 3.50526 3.53287 3.59595 3.72821 3.80720 3.81156 3.81624 3.81953 3.84097 3.84612 3.88586 3.89126 3.92466 3.93466 3.95570 3.96639 3.98597 4.03727 4.09519 4.15682 4.16779 4.22327 4.23098 4.35978 4.55443 4.82518 4.93518 5.06064 5.06613 5.06844 5.10264 5.11526 5.16979 5.40298 5.43471 5.49042 5.69179 7.23423 7.99438 13.96371 13.98621 14.03025 17.37373 17.39256 17.50869 23.61203 23.83819 23.84714 23.85412 23.92136 23.93251 23.97622 23.98010 23.99929 24.00103 24.11279 24.18531 35.57482 35.75179 49.88449 49.89782 49.92533 163.35149 189.19681 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 S P O O O N N 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 -0.128107 0.071493 -0.022571 -0.105897 -0.136192 -0.172902 -0.098260 0.031346 -0.179776 0.089328 -0.234162 -0.035633 -0.330856 -0.309297 0.248007 -0.164104 -0.139747 -0.497195 -0.614833 0.200649 0.196310 0.197847 0.193054 0.165805 0.167497 0.216624 0.176978 0.167698 0.179814 0.171442 0.172137 0.168410 0.179223 0.175869 -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 N C C C C C C C C C C C C -0.128107 0.071493 -0.022571 -0.105897 -0.136192 -0.172902 -0.098260 0.031346 -0.179776 0.089328 0.162797 0.355268 -0.165051 -0.141800 0.464631 0.012874 0.036122 0.021759 -0.095062 -0.00000 4.49433007e-01 1.30357451e-01 -2.75312985e-01 4.01459618e+02 -1.75281784e+01 3.01538101e+02 -2.07211383e+01 -6.89536168e+00 2.23851048e+02 -13.1124 -8.1232 -0.0027 -0.0025 -0.0024 7.3101 18.4694 28.7903 39.0989 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7203 28.4458 39.0853 50.8600 57.1640 64.4016 103.8016 117.4710 155.4911 175.6887 178.8063 195.1023 231.4478 255.2841 267.3180 283.8959 322.5629 350.7756 379.5069 386.3230 422.9216 454.0865 462.9762 497.8688 498.4591 522.3382 541.7350 558.2372 571.4702 624.9631 676.9634 701.0829 756.5870 769.0516 774.4598 775.7153 801.0969 819.7124 820.4129 832.4916 881.6178 929.1811 932.2757 938.4284 943.8957 985.5464 1002.7095 1005.7979 1012.3421 1033.7509 1042.8675 1109.3340 1110.4948 1147.8913 1163.3537 1176.6482 1178.1990 1217.2153 1238.6678 1293.1069 1312.1628 1314.6441 1316.7319 1371.5180 1391.9635 1393.6164 1394.9911 1414.7338 1415.6199 1442.2798 1471.9932 1472.4985 1475.5554 1476.3303 1496.6500 1497.6580 1499.5729 1532.4357 1604.7583 1609.1999 1650.8390 3036.1806 3037.4276 3072.6535 3073.7116 3104.1465 3105.6031 3108.9505 3110.2697 3140.7743 3141.0396 3179.2011 3186.8888 3192.5790 3195.6078 3202.5800 5.2244 5.3816 3.8115 4.0345 2.8357 2.9678 3.6870 7.0325 3.0319 2.5171 4.2951 5.2717 2.6702 1.9627 1.6233 2.4185 4.8040 6.7932 4.8096 5.5315 4.2998 4.3594 4.0246 4.5721 5.1413 5.7117 7.2842 5.4538 7.9943 8.7024 5.1390 5.3861 4.8252 5.7797 1.4746 5.9094 3.2818 1.1423 1.1634 7.4012 1.6650 4.0610 3.8630 1.4991 3.8868 1.3531 3.1411 5.1201 1.3137 3.7081 2.5744 2.0027 1.9973 1.5812 1.4466 1.5775 1.5848 2.2936 2.3938 2.0974 1.0962 1.0917 3.8473 2.7770 4.6180 1.2084 1.2054 1.2642 1.2680 2.1997 1.0409 1.0413 1.0589 1.0617 2.7834 1.0834 1.0880 3.3341 6.9656 9.9944 5.9208 1.0350 1.0352 1.0639 1.0637 1.1024 1.1011 1.1017 1.1026 1.1068 1.1070 1.0875 1.0895 1.0940 1.0953 1.0985 0.0007 0.0026 0.0034 0.0061 0.0055 0.0073 0.0234 0.0572 0.0432 0.0458 0.0809 0.1182 0.0843 0.0754 0.0683 0.1148 0.2945 0.4925 0.4081 0.4864 0.4531 0.5296 0.5083 0.6677 0.7526 0.9182 1.2595 1.0014 1.5382 2.0026 1.3876 1.5598 1.6274 2.0140 0.5211 2.0951 1.2409 0.4522 0.4614 3.0221 0.7625 2.0658 1.9782 0.7778 2.0403 0.7743 1.8607 3.0518 0.7932 2.3347 1.6496 1.4521 1.4512 1.2275 1.1535 1.2868 1.2962 2.0021 2.1640 2.0663 1.1120 1.1117 3.9301 3.0777 5.2718 1.3828 1.3820 1.4908 1.4971 2.6960 1.3289 1.3303 1.3584 1.3634 3.6734 1.4317 1.4415 4.6131 10.5688 15.2484 9.5069 5.6214 5.6270 5.9181 5.9210 6.2586 6.2572 6.2740 6.2845 6.4326 6.4351 6.4762 6.5197 6.5696 6.5898 6.6382 0.1348 2.2786 2.6448 4.5517 0.4624 0.1927 2.4813 2.5624 3.2071 5.9856 6.8061 8.2120 11.2862 3.7855 9.5328 3.4185 13.7797 21.7231 3.5389 22.4073 14.5004 9.5078 34.3685 14.2278 81.7909 26.5010 5.6290 12.8268 10.7196 23.0122 78.2591 95.0635 64.0347 653.8406 82.2757 126.8119 4.3885 15.8467 11.5775 336.7094 0.5772 534.4361 446.6067 40.0246 64.8445 4.8122 451.0955 299.4251 0.0714 73.6428 48.3210 20.1644 15.4045 49.8626 147.7702 27.7251 29.1237 491.6902 9.8009 157.5402 12.6497 11.4972 95.5198 7.4566 16.0920 0.3131 0.9768 31.9219 20.1051 69.8790 12.1991 13.9993 0.7681 0.6454 25.8026 22.5650 18.2827 114.9597 31.6430 94.2019 2.6993 14.3904 13.4597 28.3402 24.5258 30.0001 35.1397 24.4926 17.0952 30.1221 42.4784 0.4035 2.0699 2.7040 14.7268 14.4808 0.08 -0.07 0.01 0.02 -0.01 0.00 -0.01 0.00 0.05 -0.01 0.02 0.01 0.00 0.02 -0.05 -0.03 -0.00 -0.09 0.01 0.03 0.24 -0.03 0.00 -0.08 -0.01 0.02 0.10 -0.01 0.01 0.06 -0.01 -0.00 0.05 0.03 0.01 -0.12 -0.05 -0.01 -0.24 -0.01 0.03 0.11 0.01 0.02 0.23 -0.05 0.00 -0.23 -0.03 0.02 -0.05 -0.04 -0.01 0.13 0.02 0.03 -0.15 0.04 -0.04 0.04 -0.03 0.03 0.02 0.06 -0.03 -0.12 0.01 0.03 -0.14 -0.06 -0.02 -0.37 0.01 0.05 0.24 0.02 0.02 0.33 -0.06 -0.01 -0.35 -0.08 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-0.000000369 -0.000003710 0.000002158 0.000001944 0.000010758 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,.1772,1.9297;1.8786,-.018,.0082;.5344,.3002,-.8804;2.9373,.9203,-.7259;2.244,-1.4642,-.5589;-1.6516,.856,-.6088;-2.2402,-1.7841,.1908;-2.9323,.4915,-.2961;-3.2276,-.8413,.1182;-.7488,-.0704,-.5174;3.202,2.3194,-.3491;3.1952,-2.3812,.0897;-3.9739,1.4431,-.3752;-4.5582,-1.1885,.4476;-1.0257,-1.4096,-.1249;-5.2603,1.0779,-.0484;-5.5546,-.243,.3654;2.0921,3.2457,-.7934;4.6294,-1.953,-.1294;3.3629,2.3551,.7299;4.1405,2.5396,-.8547;2.9392,-2.4425,1.1492;2.9808,-3.3387,-.3818;-3.736,2.4517,-.692;-4.7678,-2.2047,.7603;-.2299,-2.1444,-.0908;-6.0595,1.8075,-.1074;1.9083,3.1465,-1.8655;1.1629,3.0494,-.2545;2.3952,4.2761,-.587;5.2903,-2.7193,.2854;4.8455,-1.8486,-1.195;4.8468,-1.007,.3717;-6.5748,-.5078,.6173; Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,.1772,1.9297;1.8786,-.018,.0082;.5344,.3002,-.8804;2.9373,.9203,-.7259;2.244,-1.4642,-.5589;-1.6516,.856,-.6088;-2.2402,-1.7841,.1908;-2.9323,.4915,-.2961;-3.2276,-.8413,.1182;-.7488,-.0704,-.5174;3.202,2.3194,-.3491;3.1952,-2.3812,.0897;-3.9739,1.4431,-.3752;-4.5582,-1.1885,.4476;-1.0257,-1.4096,-.1249;-5.2603,1.0779,-.0484;-5.5546,-.243,.3654;2.0921,3.2457,-.7934;4.6294,-1.953,-.1294;3.3629,2.3551,.7299;4.1405,2.5396,-.8547;2.9392,-2.4425,1.1492;2.9808,-3.3387,-.3818;-3.736,2.4517,-.692;-4.7678,-2.2047,.7603;-.2299,-2.1444,-.0908;-6.0595,1.8075,-.1074;1.9083,3.1465,-1.8655;1.1629,3.0494,-.2545;2.3952,4.2761,-.587;5.2903,-2.7193,.2854;4.8455,-1.8486,-1.195;4.8468,-1.007,.3717;-6.5748,-.5078,.6173; 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 Quinalphos CONF62 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 543 A 524 A 524 832 543 78 78 1749.1115119530 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0339692919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.944258 0.000000 3.028079 1.642467 0.000000 3.040847 1.593741 2.486406 0.000000 3.038648 1.595799 2.477748 2.488870 0.000000 4.224124 3.688775 2.271879 4.590841 4.534516 0.000000 4.695679 4.485274 3.631900 5.912800 4.557721 2.820701 0.000000 5.109108 4.847396 3.520841 5.900934 5.539677 1.367829 2.427817 0.000000 5.307184 5.173368 4.056257 6.466990 5.548441 2.427611 1.367168 1.426543 0.000000 3.439727 2.680027 1.384145 3.822633 3.301754 1.296767 2.379657 2.265447 2.672579 0.000000 3.488952 2.709671 3.387515 1.472926 3.908644 5.076014 6.837261 6.401060 7.179693 4.620419 0.000000 3.507321 2.706462 3.900132 3.410543 1.471856 5.870219 5.469097 6.778483 6.604937 4.611308 4.721079 0.000000 6.213526 6.044327 4.678298 6.939808 6.866492 2.406719 3.706904 1.413095 2.453352 3.565386 7.229210 8.138679 0.000000 6.532581 6.557131 5.469449 7.874440 6.881790 3.707381 2.406995 2.453359 1.414052 4.085686 8.553390 7.852777 2.818539 0.000000 3.732252 3.223302 2.434845 4.636319 3.298869 2.399828 1.309550 2.697870 2.287011 1.422794 5.641761 4.336647 4.110060 3.585381 0.000000 7.249563 7.222813 5.905623 8.227101 7.939651 3.658730 4.167645 2.413492 2.800510 4.678910 8.558182 9.136794 1.376656 2.423971 4.911765 0.000000 7.390058 7.445250 6.238911 8.640452 7.947610 4.170238 3.659327 2.802444 2.415374 4.889277 9.151766 9.011543 2.427042 1.376080 4.702374 1.415165 0.000000 4.125751 3.367505 3.333157 2.475209 4.718238 4.445181 6.710967 5.751320 6.770069 4.375330 1.512428 5.801697 6.341924 8.088809 5.642700 7.701459 8.484488 0.000000 4.197687 3.365994 4.733885 3.387463 2.472520 6.897198 6.879156 7.948741 7.939131 5.711398 4.509932 1.512675 9.252602 9.237370 5.681163 10.344058 10.338432 5.822896 0.000000 3.016147 2.890611 3.849184 2.087854 4.183306 5.402298 6.987090 6.644993 7.350277 4.934113 1.091548 4.782331 7.475431 8.682233 5.845019 8.752028 9.295496 2.174648 4.571894 0.000000 4.416798 3.521662 4.244937 2.021517 4.440163 6.036830 7.778297 7.384563 8.164952 5.552619 1.088574 5.099059 8.202170 9.553148 6.543651 9.547917 10.160108 2.167592 4.577018 1.774750 0.000000 3.019785 2.881767 4.174215 3.850178 2.087470 5.919926 5.308307 6.720917 6.454140 4.691002 4.998914 1.091680 8.075383 7.633792 4.290722 9.003259 8.808872 6.070157 2.175123 4.834427 5.502718 0.000000 4.411405 3.520488 4.413022 4.273094 2.021840 6.253492 5.477544 7.045705 6.710527 4.960863 5.662521 1.088604 8.439979 7.883349 4.454139 9.355914 9.110138 6.656877 2.168339 5.813876 6.010276 1.774504 0.000000 6.412294 6.173658 4.785537 6.846886 7.149342 2.626393 4.578085 2.155280 3.429072 3.913411 6.947731 8.485904 1.083554 3.902031 4.751548 2.150591 3.418625 5.882813 9.470920 7.240615 7.878713 8.479426 8.873578 0.000000 6.950025 7.037237 6.089373 8.446502 7.173174 4.577502 2.624871 3.428460 2.154869 4.726545 9.231241 7.993186 3.902107 1.083654 3.926702 3.416406 2.150132 8.898276 9.442588 9.322105 10.221313 7.720446 7.913988 4.985544 0.000000 3.609450 2.996236 2.680259 4.452765 2.608094 3.360363 2.061647 3.780563 3.275341 2.180081 5.636509 3.438084 5.193111 4.465129 1.083659 5.974087 5.672361 5.910912 4.863242 5.816158 6.451702 3.416076 3.437980 5.811898 4.617411 0.000000 8.144458 8.146133 6.808028 9.061556 8.936226 4.537201 5.251246 3.398065 3.884144 5.647805 9.278726 10.160419 2.134056 3.396815 5.974036 1.083752 2.164102 8.305816 11.331111 9.475379 10.253488 10.030796 10.406014 2.480927 4.303408 7.042838 0.000000 4.825412 3.677757 3.310515 2.704412 4.804072 4.415699 6.763879 5.739679 6.798182 4.384769 2.158102 6.002946 6.302579 8.121502 5.691830 7.679220 8.494796 1.092250 6.035233 3.078789 2.524472 6.433343 6.738683 5.806757 8.949923 5.976247 8.268559 0.000000 3.641881 3.160763 2.888782 2.811396 4.651293 3.585787 5.928157 4.828636 5.878209 3.668402 2.167877 5.808698 5.383438 7.154317 4.968927 6.722169 7.506666 1.091945 6.087432 2.508263 3.079979 5.940220 6.642976 4.954618 7.988064 5.379841 7.329847 1.777785 0.000000 4.866362 4.365800 4.399577 3.402111 5.742355 5.298483 7.669339 6.541463 7.635528 5.364865 2.129784 6.739264 6.973966 8.904078 6.651610 8.314234 9.194026 1.093681 6.633444 2.522106 2.476457 6.960518 7.640010 6.397803 9.753209 6.954153 8.820764 1.774164 1.770274 0.000000 4.929864 4.360436 5.752820 4.450380 3.401180 7.859564 7.589001 8.846394 8.724121 6.643236 5.491091 2.131208 10.177808 9.968092 6.463445 11.218124 11.124358 6.853768 1.093649 5.446230 5.502548 2.520050 2.482533 10.448417 10.082497 5.562860 12.225562 7.104399 7.113727 7.620861 0.000000 4.903298 3.687943 4.827151 3.395314 2.705542 7.061908 7.220221 8.171763 8.240978 5.909086 4.559525 2.158103 9.449265 9.568834 5.984036 10.583298 10.638363 5.804749 1.092278 4.855366 4.457551 3.079240 2.521625 9.611865 9.816579 5.202531 11.552836 5.833380 6.199755 6.624606 1.774152 0.000000 3.743394 3.149661 4.676865 2.926660 2.801673 6.830920 7.131816 7.950215 8.080105 5.742723 3.780234 2.166935 9.185084 9.407054 5.907224 10.328486 10.429462 5.199243 1.092352 3.692437 3.818595 2.510789 3.079999 9.314463 9.696724 5.223099 11.273786 5.558060 5.515267 5.902584 1.770837 1.778398 0.000000 8.362581 8.489454 7.310038 9.712006 8.948120 5.253666 4.538613 3.885903 3.400542 5.951505 10.223088 9.961963 3.399382 2.135116 5.670615 2.164540 1.083600 9.549506 11.321623 10.342474 11.237021 9.723196 10.016006 4.304780 2.482922 6.590646 2.480228 9.564550 8.560692 10.237032 12.073986 11.640600 11.435112 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6311,-.1184,1.9577;1.8741,.0058,.0327;.5326,.4438,-.8075;2.923,1.0674,-.5266;2.2692,-1.3229,-.7581;-1.6649,.9141,-.4741;-2.2154,-1.8299,-.122;-2.9419,.4837,-.2396;-3.2181,-.9032,-.0514;-.7473,-.0008,-.5245;3.1604,2.3903,.0761;3.2302,-2.3185,-.2566;-3.9989,1.4193,-.1747;-4.5453,-1.32,.2019;-1.0047,-1.3902,-.3585;-5.2817,.9858,.0736;-5.557,-.3893,.2634;2.0388,3.3594,-.2242;4.6587,-1.8383,-.3867;3.3113,2.2521,1.1483;4.0995,2.7045,-.3761;2.9659,-2.5556,.7757;3.0363,-3.1895,-.8802;-3.7756,2.4696,-.3201;-4.7403,-2.3767,.3425;-.1968,-2.1084,-.4354;-6.0927,1.7029,.125;1.8661,3.4335,-1.3002;1.1084,3.0636,.2649;2.3225,4.3469,.1507;5.329,-2.6516,-.0946;4.8823,-1.5582,-1.4185;4.8555,-.9834,.2642;-6.5747,-.7073,.457; 0.6482669 0.1748232 0.1515577 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= 524 RedAO= T EigKep= 1.53D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 4.67D-07 NBFU= 523 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= 540 539 539 539 540 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.42477670870 -1541.42477671 1 1.537022801515e+03 -7.128326350520e+03 2.300794756283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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. PT192.200S 2024-09-24T05:08:01.000 -88.82134 -77.21908 -19.18651 -19.16865 -19.16810 -14.34483 -14.34297 -10.29676 -10.23416 -10.23404 -10.23315 -10.23266 -10.22762 -10.18890 -10.18749 -10.18673 -10.18627 -10.16109 -10.16075 -7.90933 -6.69898 -5.87377 -5.86595 -5.86584 -4.86151 -4.86067 -4.85943 -1.12136 -1.07303 -1.04960 -0.99719 -0.93213 -0.86479 -0.79323 -0.77129 -0.76533 -0.76326 -0.74074 -0.69236 -0.67999 -0.65500 -0.63735 -0.62265 -0.59713 -0.56752 -0.54792 -0.53665 -0.52726 -0.50224 -0.49255 -0.48353 -0.47874 -0.47383 -0.45152 -0.44721 -0.44289 -0.44196 -0.43776 -0.42035 -0.40376 -0.39916 -0.38679 -0.37964 -0.37721 -0.37629 -0.36974 -0.36198 -0.35191 -0.34450 -0.33970 -0.33552 -0.33191 -0.32445 -0.27662 -0.27044 -0.26393 -0.25916 -0.25580 -0.08745 -0.04005 -0.01325 -0.00219 0.01186 0.01726 0.01887 0.02318 0.02699 0.02889 0.03098 0.03427 0.03787 0.04533 0.05091 0.05419 0.05943 0.06033 0.06282 0.06426 0.06899 0.07271 0.07431 0.07761 0.07782 0.08462 0.08833 0.09243 0.09366 0.09841 0.09949 0.10234 0.10690 0.11199 0.12349 0.12455 0.12624 0.12976 0.13252 0.13654 0.13907 0.14237 0.14786 0.14844 0.15147 0.15442 0.16057 0.16379 0.16571 0.16940 0.17568 0.17664 0.18037 0.18152 0.18826 0.19135 0.19267 0.19713 0.20011 0.20216 0.20395 0.20974 0.21601 0.21735 0.21838 0.22431 0.22623 0.22934 0.23195 0.23328 0.23631 0.24268 0.24404 0.25163 0.25266 0.25778 0.26220 0.26296 0.26512 0.27159 0.27501 0.27750 0.27873 0.28405 0.28522 0.28702 0.29334 0.29409 0.29665 0.29903 0.30721 0.30962 0.31400 0.32014 0.32086 0.32751 0.33569 0.34084 0.34428 0.34656 0.35047 0.35539 0.36060 0.36615 0.37013 0.37699 0.37786 0.38062 0.39397 0.39604 0.41316 0.41506 0.42589 0.43064 0.44139 0.44321 0.45148 0.46383 0.47143 0.47713 0.49360 0.49661 0.50946 0.52928 0.53072 0.53139 0.53502 0.54111 0.55027 0.55499 0.56108 0.56305 0.57073 0.57839 0.58673 0.58795 0.59590 0.60267 0.61101 0.62034 0.62553 0.62992 0.63866 0.65359 0.65616 0.65930 0.66540 0.67691 0.68387 0.69167 0.69485 0.69683 0.70421 0.71101 0.71405 0.71611 0.72133 0.72710 0.73113 0.73998 0.74364 0.75751 0.76444 0.77101 0.77825 0.79010 0.80404 0.82097 0.82977 0.83156 0.83961 0.84297 0.84997 0.86134 0.86445 0.86936 0.88024 0.88971 0.89770 0.89962 0.91471 0.92450 0.92582 0.93478 0.94098 0.95414 0.95800 0.96608 0.97384 0.97645 0.98874 0.99280 0.99384 1.00769 1.01136 1.01715 1.02110 1.04059 1.05059 1.05552 1.07636 1.08312 1.08983 1.09764 1.11123 1.12006 1.13586 1.14232 1.15658 1.18358 1.19332 1.20936 1.21835 1.23353 1.24004 1.25153 1.26413 1.26768 1.27732 1.29255 1.31102 1.31302 1.34008 1.34467 1.38340 1.39870 1.42152 1.44042 1.46859 1.47429 1.48529 1.49744 1.50311 1.50886 1.53215 1.53720 1.54639 1.56073 1.56152 1.56552 1.56683 1.57958 1.58591 1.59009 1.59792 1.60140 1.61213 1.61674 1.62167 1.63429 1.63724 1.64917 1.65227 1.65687 1.67117 1.67598 1.69078 1.70244 1.71056 1.72057 1.72475 1.74077 1.74722 1.75883 1.77537 1.78219 1.79205 1.80153 1.81287 1.82848 1.84006 1.84273 1.85184 1.85928 1.87075 1.87764 1.89457 1.89919 1.90263 1.91738 1.93808 1.94372 1.96180 1.96499 1.97135 1.98229 1.99104 1.99852 2.01155 2.01667 2.04476 2.05916 2.06743 2.10053 2.12003 2.12582 2.15942 2.18450 2.19004 2.20177 2.26005 2.26915 2.27209 2.28202 2.28969 2.29787 2.32891 2.33401 2.34450 2.34659 2.39670 2.42490 2.45469 2.46570 2.46683 2.48980 2.49342 2.49429 2.50020 2.51155 2.51874 2.57505 2.58159 2.58469 2.59545 2.60225 2.62948 2.63496 2.64218 2.64887 2.65550 2.66158 2.66455 2.69182 2.71102 2.71926 2.73153 2.74038 2.74252 2.75368 2.76366 2.77782 2.79384 2.79623 2.80113 2.80658 2.81377 2.82725 2.83147 2.83900 2.84155 2.85465 2.86923 2.88146 2.88270 2.90058 2.91685 2.92245 2.93673 2.94520 2.97769 3.00621 3.01190 3.02400 3.05807 3.06425 3.08910 3.09450 3.11370 3.16105 3.18558 3.26169 3.28126 3.28577 3.30250 3.33938 3.36788 3.39430 3.40571 3.44585 3.46807 3.50526 3.53287 3.59595 3.72821 3.80720 3.81156 3.81624 3.81953 3.84097 3.84612 3.88586 3.89126 3.92466 3.93466 3.95570 3.96639 3.98597 4.03727 4.09519 4.15682 4.16779 4.22327 4.23098 4.35978 4.55443 4.82518 4.93518 5.06064 5.06613 5.06844 5.10264 5.11526 5.16979 5.40298 5.43471 5.49042 5.69179 7.23423 7.99438 13.96371 13.98621 14.03025 17.37373 17.39256 17.50869 23.61203 23.83819 23.84714 23.85412 23.92136 23.93251 23.97622 23.98010 23.99929 24.00103 24.11279 24.18531 35.57482 35.75179 49.88449 49.89782 49.92533 163.35149 189.19681 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 S P O O O N N 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 -0.128107 0.071492 -0.022571 -0.105897 -0.136192 -0.172902 -0.098260 0.031347 -0.179776 0.089328 -0.234162 -0.035633 -0.330856 -0.309298 0.248007 -0.164104 -0.139747 -0.497195 -0.614833 0.200649 0.196310 0.197847 0.193054 0.165805 0.167497 0.216624 0.176978 0.167698 0.179814 0.171442 0.172137 0.168410 0.179223 0.175869 -0.00000 1.1423 0.3313 -0.6998 1.3800 -87.3887 -112.8127 -137.3505 -4.9964 -2.9815 2.1858 25.1286 -0.2954 -24.8332 -4.9964 -2.9815 2.1858 -53.3136 22.4928 -18.4081 63.5781 7.8933 9.3645 12.3389 -0.3800 -3.8838 7.0507 -6011.7512 -1690.7064 -589.4236 -101.5501 -123.2946 -32.2411 12.6658 -31.6211 2.2975 -1261.8292 -1423.9047 -411.0682 -3.5252 -17.1337 4.1783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction QuinalphosCONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.4247767 RMSD=3.634e-09 Dipole=0.4482099,0.0760779,-0.2968201 Quadrupole=18.5082132,-0.0381,-18.4701132,-4.3582039,-1.9308786,-1.3274127 PG=C01 [X(C12H15N2O3P1S1)] 0 1.6557287145 0.1772115221 1.9297196662 0 1.8786351489 -0.0179999057 0.008172772 0 0.5344390641 0.3002006791 -0.880412811 0 2.9373145117 0.9202977697 -0.7258611284 0 2.2440166915 -1.4642193599 -0.5588546904 0 -1.651583941 0.8560464234 -0.6088010036 0 -2.2402393019 -1.784130999 0.1907630629 0 -2.9323030122 0.4914620776 -0.2960834615 0 -3.2276201809 -0.8412869866 0.118154521 0 -0.7488244405 -0.070388041 -0.5174293055 0 3.2019762418 2.3194043735 -0.3490774624 0 3.1952252146 -2.3812341512 0.0897180291 0 -3.9738821508 1.4431374889 -0.375235611 0 -4.5581904983 -1.1885234474 0.4476286964 0 -1.0257281367 -1.4096339944 -0.1248890753 0 -5.2603337126 1.0778760271 -0.048421827 0 -5.5546328298 -0.2430384546 0.36541997 0 2.0920685708 3.2457333961 -0.7934407351 0 4.6293855948 -1.9530347303 -0.1294041901 0 3.3629426513 2.3550795529 0.7299467814 0 4.1405138024 2.5396327185 -0.8546855325 0 2.9391598421 -2.4424558036 1.1491738968 0 2.9807734604 -3.3386998868 -0.3817992358 0 -3.7360276178 2.4517035209 -0.6919514766 0 -4.7678212764 -2.2046787873 0.7603412391 0 -0.2299373352 -2.1443945121 -0.0908096464 0 -6.0594689847 1.8075474964 -0.1074161915 0 1.9082915023 3.146525811 -1.8655390642 0 1.1629088611 3.0494368854 -0.2544840186 0 2.3952480984 4.2760750729 -0.587005373 0 5.2903307087 -2.7192691679 0.2854493946 0 4.8454572658 -1.8486476371 -1.1949972729 0 4.8468058554 -1.0070428897 0.3716549039 0 -6.5747624331 -0.5078014528 0.6172644829 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,.1772,1.9297;1.8786,-.018,.0082;.5344,.3002,-.8804;2.9373,.9203,-.7259;2.244,-1.4642,-.5589;-1.6516,.856,-.6088;-2.2402,-1.7841,.1908;-2.9323,.4915,-.2961;-3.2276,-.8413,.1182;-.7488,-.0704,-.5174;3.202,2.3194,-.3491;3.1952,-2.3812,.0897;-3.9739,1.4431,-.3752;-4.5582,-1.1885,.4476;-1.0257,-1.4096,-.1249;-5.2603,1.0779,-.0484;-5.5546,-.243,.3654;2.0921,3.2457,-.7934;4.6294,-1.953,-.1294;3.3629,2.3551,.7299;4.1405,2.5396,-.8547;2.9392,-2.4425,1.1492;2.9808,-3.3387,-.3818;-3.736,2.4517,-.692;-4.7678,-2.2047,.7603;-.2299,-2.1444,-.0908;-6.0595,1.8075,-.1074;1.9083,3.1465,-1.8655;1.1629,3.0494,-.2545;2.3952,4.2761,-.587;5.2903,-2.7193,.2854;4.8455,-1.8486,-1.195;4.8468,-1.007,.3717;-6.5748,-.5078,.6173; 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 Quinalphos CONF62 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 543 A 524 A 524 832 543 78 78 1749.1115119530 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0339692919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.944258 0.000000 3.028079 1.642467 0.000000 3.040847 1.593741 2.486406 0.000000 3.038648 1.595799 2.477748 2.488870 0.000000 4.224124 3.688775 2.271879 4.590841 4.534516 0.000000 4.695679 4.485274 3.631900 5.912800 4.557721 2.820701 0.000000 5.109108 4.847396 3.520841 5.900934 5.539677 1.367829 2.427817 0.000000 5.307184 5.173368 4.056257 6.466990 5.548441 2.427611 1.367168 1.426543 0.000000 3.439727 2.680027 1.384145 3.822633 3.301754 1.296767 2.379657 2.265447 2.672579 0.000000 3.488952 2.709671 3.387515 1.472926 3.908644 5.076014 6.837261 6.401060 7.179693 4.620419 0.000000 3.507321 2.706462 3.900132 3.410543 1.471856 5.870219 5.469097 6.778483 6.604937 4.611308 4.721079 0.000000 6.213526 6.044327 4.678298 6.939808 6.866492 2.406719 3.706904 1.413095 2.453352 3.565386 7.229210 8.138679 0.000000 6.532581 6.557131 5.469449 7.874440 6.881790 3.707381 2.406995 2.453359 1.414052 4.085686 8.553390 7.852777 2.818539 0.000000 3.732252 3.223302 2.434845 4.636319 3.298869 2.399828 1.309550 2.697870 2.287011 1.422794 5.641761 4.336647 4.110060 3.585381 0.000000 7.249563 7.222813 5.905623 8.227101 7.939651 3.658730 4.167645 2.413492 2.800510 4.678910 8.558182 9.136794 1.376656 2.423971 4.911765 0.000000 7.390058 7.445250 6.238911 8.640452 7.947610 4.170238 3.659327 2.802444 2.415374 4.889277 9.151766 9.011543 2.427042 1.376080 4.702374 1.415165 0.000000 4.125751 3.367505 3.333157 2.475209 4.718238 4.445181 6.710967 5.751320 6.770069 4.375330 1.512428 5.801697 6.341924 8.088809 5.642700 7.701459 8.484488 0.000000 4.197687 3.365994 4.733885 3.387463 2.472520 6.897198 6.879156 7.948741 7.939131 5.711398 4.509932 1.512675 9.252602 9.237370 5.681163 10.344058 10.338432 5.822896 0.000000 3.016147 2.890611 3.849184 2.087854 4.183306 5.402298 6.987090 6.644993 7.350277 4.934113 1.091548 4.782331 7.475431 8.682233 5.845019 8.752028 9.295496 2.174648 4.571894 0.000000 4.416798 3.521662 4.244937 2.021517 4.440163 6.036830 7.778297 7.384563 8.164952 5.552619 1.088574 5.099059 8.202170 9.553148 6.543651 9.547917 10.160108 2.167592 4.577018 1.774750 0.000000 3.019785 2.881767 4.174215 3.850178 2.087470 5.919926 5.308307 6.720917 6.454140 4.691002 4.998914 1.091680 8.075383 7.633792 4.290722 9.003259 8.808872 6.070157 2.175123 4.834427 5.502718 0.000000 4.411405 3.520488 4.413022 4.273094 2.021840 6.253492 5.477544 7.045705 6.710527 4.960863 5.662521 1.088604 8.439979 7.883349 4.454139 9.355914 9.110138 6.656877 2.168339 5.813876 6.010276 1.774504 0.000000 6.412294 6.173658 4.785537 6.846886 7.149342 2.626393 4.578085 2.155280 3.429072 3.913411 6.947731 8.485904 1.083554 3.902031 4.751548 2.150591 3.418625 5.882813 9.470920 7.240615 7.878713 8.479426 8.873578 0.000000 6.950025 7.037237 6.089373 8.446502 7.173174 4.577502 2.624871 3.428460 2.154869 4.726545 9.231241 7.993186 3.902107 1.083654 3.926702 3.416406 2.150132 8.898276 9.442588 9.322105 10.221313 7.720446 7.913988 4.985544 0.000000 3.609450 2.996236 2.680259 4.452765 2.608094 3.360363 2.061647 3.780563 3.275341 2.180081 5.636509 3.438084 5.193111 4.465129 1.083659 5.974087 5.672361 5.910912 4.863242 5.816158 6.451702 3.416076 3.437980 5.811898 4.617411 0.000000 8.144458 8.146133 6.808028 9.061556 8.936226 4.537201 5.251246 3.398065 3.884144 5.647805 9.278726 10.160419 2.134056 3.396815 5.974036 1.083752 2.164102 8.305816 11.331111 9.475379 10.253488 10.030796 10.406014 2.480927 4.303408 7.042838 0.000000 4.825412 3.677757 3.310515 2.704412 4.804072 4.415699 6.763879 5.739679 6.798182 4.384769 2.158102 6.002946 6.302579 8.121502 5.691830 7.679220 8.494796 1.092250 6.035233 3.078789 2.524472 6.433343 6.738683 5.806757 8.949923 5.976247 8.268559 0.000000 3.641881 3.160763 2.888782 2.811396 4.651293 3.585787 5.928157 4.828636 5.878209 3.668402 2.167877 5.808698 5.383438 7.154317 4.968927 6.722169 7.506666 1.091945 6.087432 2.508263 3.079979 5.940220 6.642976 4.954618 7.988064 5.379841 7.329847 1.777785 0.000000 4.866362 4.365800 4.399577 3.402111 5.742355 5.298483 7.669339 6.541463 7.635528 5.364865 2.129784 6.739264 6.973966 8.904078 6.651610 8.314234 9.194026 1.093681 6.633444 2.522106 2.476457 6.960518 7.640010 6.397803 9.753209 6.954153 8.820764 1.774164 1.770274 0.000000 4.929864 4.360436 5.752820 4.450380 3.401180 7.859564 7.589001 8.846394 8.724121 6.643236 5.491091 2.131208 10.177808 9.968092 6.463445 11.218124 11.124358 6.853768 1.093649 5.446230 5.502548 2.520050 2.482533 10.448417 10.082497 5.562860 12.225562 7.104399 7.113727 7.620861 0.000000 4.903298 3.687943 4.827151 3.395314 2.705542 7.061908 7.220221 8.171763 8.240978 5.909086 4.559525 2.158103 9.449265 9.568834 5.984036 10.583298 10.638363 5.804749 1.092278 4.855366 4.457551 3.079240 2.521625 9.611865 9.816579 5.202531 11.552836 5.833380 6.199755 6.624606 1.774152 0.000000 3.743394 3.149661 4.676865 2.926660 2.801673 6.830920 7.131816 7.950215 8.080105 5.742723 3.780234 2.166935 9.185084 9.407054 5.907224 10.328486 10.429462 5.199243 1.092352 3.692437 3.818595 2.510789 3.079999 9.314463 9.696724 5.223099 11.273786 5.558060 5.515267 5.902584 1.770837 1.778398 0.000000 8.362581 8.489454 7.310038 9.712006 8.948120 5.253666 4.538613 3.885903 3.400542 5.951505 10.223088 9.961963 3.399382 2.135116 5.670615 2.164540 1.083600 9.549506 11.321623 10.342474 11.237021 9.723196 10.016006 4.304780 2.482922 6.590646 2.480228 9.564550 8.560692 10.237032 12.073986 11.640600 11.435112 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6311,-.1184,1.9577;1.8741,.0058,.0327;.5326,.4438,-.8075;2.923,1.0674,-.5266;2.2692,-1.3229,-.7581;-1.6649,.9141,-.4741;-2.2154,-1.8299,-.122;-2.9419,.4837,-.2396;-3.2181,-.9032,-.0514;-.7473,-.0008,-.5245;3.1604,2.3903,.0761;3.2302,-2.3185,-.2566;-3.9989,1.4193,-.1747;-4.5453,-1.32,.2019;-1.0047,-1.3902,-.3585;-5.2817,.9858,.0736;-5.557,-.3893,.2634;2.0388,3.3594,-.2242;4.6587,-1.8383,-.3867;3.3113,2.2521,1.1483;4.0995,2.7045,-.3761;2.9659,-2.5556,.7757;3.0363,-3.1895,-.8802;-3.7756,2.4696,-.3201;-4.7403,-2.3767,.3425;-.1968,-2.1084,-.4354;-6.0927,1.7029,.125;1.8661,3.4335,-1.3002;1.1084,3.0636,.2649;2.3225,4.3469,.1507;5.329,-2.6516,-.0946;4.8823,-1.5582,-1.4185;4.8555,-.9834,.2642;-6.5747,-.7073,.457; 0.6482669 0.1748232 0.1515577 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= 524 RedAO= T EigKep= 1.53D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 4.67D-07 NBFU= 523 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= 540 539 539 539 540 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.42477670870 -1541.42477671 1 1.537022801515e+03 -7.128326350520e+03 2.300794756283e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324020786 LenY= 11323725394 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 3.8818 319.40 0.0141 0.000 74 79 0.63726 76 79 -0.13699 77 79 0.17580 78 79 0.19673 -1541.28212280 2 Singlet-A 3.9619 312.94 0.0313 0.000 74 79 -0.17553 77 79 -0.10765 78 79 0.66302 3 Singlet-A 4.0775 304.07 0.1274 0.000 74 79 -0.18669 77 79 0.66246 78 80 -0.10593 4 Singlet-A 4.1377 299.65 0.0031 0.000 74 79 0.15240 76 79 0.68655 5 Singlet-A 4.3554 284.67 0.0897 0.000 75 79 0.65557 78 80 0.22973 6 Singlet-A 5.2020 238.34 0.0055 0.000 72 79 -0.12297 74 80 0.62634 76 80 -0.13783 77 80 0.20820 78 80 0.13139 7 Singlet-A 5.3447 231.98 0.4344 0.000 72 79 0.17236 74 80 -0.17424 75 79 -0.15270 76 80 -0.19430 77 80 0.16349 78 80 0.53943 8 Singlet-A 5.3677 230.98 0.1387 0.000 74 80 -0.12768 75 80 0.15461 76 80 0.23429 77 80 0.59840 78 80 -0.11795 9 Singlet-A 5.4440 227.75 0.0138 0.000 70 79 0.13231 71 79 -0.23640 72 79 0.55316 73 79 -0.17887 74 80 0.21404 76 80 0.13329 78 80 -0.10402 10 Singlet-A 5.4855 226.02 0.2851 0.000 72 79 -0.10803 75 79 -0.15239 75 81 0.14413 76 80 0.57964 77 80 -0.11252 77 81 -0.13039 78 80 0.19666 PT7615.800S 2024-09-24T05:23:57.000 -88.82134 -77.21908 -19.18651 -19.16865 -19.16810 -14.34483 -14.34297 -10.29676 -10.23416 -10.23404 -10.23315 -10.23266 -10.22762 -10.18890 -10.18749 -10.18673 -10.18627 -10.16109 -10.16075 -7.90933 -6.69898 -5.87377 -5.86595 -5.86584 -4.86151 -4.86067 -4.85943 -1.12136 -1.07303 -1.04960 -0.99719 -0.93213 -0.86479 -0.79323 -0.77129 -0.76533 -0.76326 -0.74074 -0.69236 -0.67999 -0.65500 -0.63735 -0.62265 -0.59713 -0.56752 -0.54792 -0.53665 -0.52726 -0.50224 -0.49255 -0.48353 -0.47874 -0.47383 -0.45152 -0.44721 -0.44289 -0.44196 -0.43776 -0.42035 -0.40376 -0.39916 -0.38679 -0.37964 -0.37721 -0.37629 -0.36974 -0.36198 -0.35191 -0.34450 -0.33970 -0.33552 -0.33191 -0.32445 -0.27662 -0.27044 -0.26393 -0.25916 -0.25580 -0.08745 -0.04005 -0.01325 -0.00219 0.01186 0.01726 0.01887 0.02318 0.02699 0.02889 0.03098 0.03427 0.03787 0.04533 0.05091 0.05419 0.05943 0.06033 0.06282 0.06426 0.06899 0.07271 0.07431 0.07761 0.07782 0.08462 0.08833 0.09243 0.09366 0.09841 0.09949 0.10234 0.10690 0.11199 0.12349 0.12455 0.12624 0.12976 0.13252 0.13654 0.13907 0.14237 0.14786 0.14844 0.15147 0.15442 0.16057 0.16379 0.16571 0.16940 0.17568 0.17664 0.18037 0.18152 0.18826 0.19135 0.19267 0.19713 0.20011 0.20216 0.20395 0.20974 0.21601 0.21735 0.21838 0.22431 0.22623 0.22934 0.23195 0.23328 0.23631 0.24268 0.24404 0.25163 0.25266 0.25778 0.26220 0.26296 0.26512 0.27159 0.27501 0.27750 0.27873 0.28405 0.28522 0.28702 0.29334 0.29409 0.29665 0.29903 0.30721 0.30962 0.31400 0.32014 0.32086 0.32751 0.33569 0.34084 0.34428 0.34656 0.35047 0.35539 0.36060 0.36615 0.37013 0.37699 0.37786 0.38062 0.39397 0.39604 0.41316 0.41506 0.42589 0.43064 0.44139 0.44321 0.45148 0.46383 0.47143 0.47713 0.49360 0.49661 0.50946 0.52928 0.53072 0.53139 0.53502 0.54111 0.55027 0.55499 0.56108 0.56305 0.57073 0.57839 0.58673 0.58795 0.59590 0.60267 0.61101 0.62034 0.62553 0.62992 0.63866 0.65359 0.65616 0.65930 0.66540 0.67691 0.68387 0.69167 0.69485 0.69683 0.70421 0.71101 0.71405 0.71611 0.72133 0.72710 0.73113 0.73998 0.74364 0.75751 0.76444 0.77101 0.77825 0.79010 0.80404 0.82097 0.82977 0.83156 0.83961 0.84297 0.84997 0.86134 0.86445 0.86936 0.88024 0.88971 0.89770 0.89962 0.91471 0.92450 0.92582 0.93478 0.94098 0.95414 0.95800 0.96608 0.97384 0.97645 0.98874 0.99280 0.99384 1.00769 1.01136 1.01715 1.02110 1.04059 1.05059 1.05552 1.07636 1.08312 1.08983 1.09764 1.11123 1.12006 1.13586 1.14232 1.15658 1.18358 1.19332 1.20936 1.21835 1.23353 1.24004 1.25153 1.26413 1.26768 1.27732 1.29255 1.31102 1.31302 1.34008 1.34467 1.38340 1.39870 1.42152 1.44042 1.46859 1.47429 1.48529 1.49744 1.50311 1.50886 1.53215 1.53720 1.54639 1.56073 1.56152 1.56552 1.56683 1.57958 1.58591 1.59009 1.59792 1.60140 1.61213 1.61674 1.62167 1.63429 1.63724 1.64917 1.65227 1.65687 1.67117 1.67598 1.69078 1.70244 1.71056 1.72057 1.72475 1.74077 1.74722 1.75883 1.77537 1.78219 1.79205 1.80153 1.81287 1.82848 1.84006 1.84273 1.85184 1.85928 1.87075 1.87764 1.89457 1.89919 1.90263 1.91738 1.93808 1.94372 1.96180 1.96499 1.97135 1.98229 1.99104 1.99852 2.01155 2.01667 2.04476 2.05916 2.06743 2.10053 2.12003 2.12582 2.15942 2.18450 2.19004 2.20177 2.26005 2.26915 2.27209 2.28202 2.28969 2.29787 2.32891 2.33401 2.34450 2.34659 2.39670 2.42490 2.45469 2.46570 2.46683 2.48980 2.49342 2.49429 2.50020 2.51155 2.51874 2.57505 2.58159 2.58469 2.59545 2.60225 2.62948 2.63496 2.64218 2.64887 2.65550 2.66158 2.66455 2.69182 2.71102 2.71926 2.73153 2.74038 2.74252 2.75368 2.76366 2.77782 2.79384 2.79623 2.80113 2.80658 2.81377 2.82725 2.83147 2.83900 2.84155 2.85465 2.86923 2.88146 2.88270 2.90058 2.91685 2.92245 2.93673 2.94520 2.97769 3.00621 3.01190 3.02400 3.05807 3.06425 3.08910 3.09450 3.11370 3.16105 3.18558 3.26169 3.28126 3.28577 3.30250 3.33938 3.36788 3.39430 3.40571 3.44585 3.46807 3.50526 3.53287 3.59595 3.72821 3.80720 3.81156 3.81624 3.81953 3.84097 3.84612 3.88586 3.89126 3.92466 3.93466 3.95570 3.96639 3.98597 4.03727 4.09519 4.15682 4.16779 4.22327 4.23098 4.35978 4.55443 4.82518 4.93518 5.06064 5.06613 5.06844 5.10264 5.11526 5.16979 5.40298 5.43471 5.49042 5.69179 7.23423 7.99438 13.96371 13.98621 14.03025 17.37373 17.39256 17.50869 23.61203 23.83819 23.84714 23.85412 23.92136 23.93251 23.97622 23.98010 23.99929 24.00103 24.11279 24.18531 35.57482 35.75179 49.88449 49.89782 49.92533 163.35149 189.19681 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 S P O O O N N 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 -0.128107 0.071492 -0.022571 -0.105897 -0.136192 -0.172902 -0.098260 0.031347 -0.179776 0.089328 -0.234162 -0.035633 -0.330856 -0.309298 0.248007 -0.164104 -0.139747 -0.497195 -0.614833 0.200649 0.196310 0.197847 0.193054 0.165805 0.167497 0.216624 0.176978 0.167698 0.179814 0.171442 0.172137 0.168410 0.179223 0.175869 -0.00000 1.1423 0.3313 -0.6998 1.3800 -87.3887 -112.8127 -137.3505 -4.9964 -2.9815 2.1858 25.1286 -0.2954 -24.8332 -4.9964 -2.9815 2.1858 -53.3136 22.4928 -18.4081 63.5781 7.8933 9.3645 12.3389 -0.3800 -3.8838 7.0507 -6011.7512 -1690.7064 -589.4236 -101.5501 -123.2946 -32.2411 12.6658 -31.6211 2.2975 -1261.8292 -1423.9047 -411.0682 -3.5252 -17.1337 4.1783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Quinalphos CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.4247767 RMSD=2.565e-09 PG=C01 [X(C12H15N2O3P1S1)] 0 1.6557287145 0.1772115221 1.9297196662 0 1.8786351489 -0.0179999057 0.008172772 0 0.5344390641 0.3002006791 -0.880412811 0 2.9373145117 0.9202977697 -0.7258611284 0 2.2440166915 -1.4642193599 -0.5588546904 0 -1.651583941 0.8560464234 -0.6088010036 0 -2.2402393019 -1.784130999 0.1907630629 0 -2.9323030122 0.4914620776 -0.2960834615 0 -3.2276201809 -0.8412869866 0.118154521 0 -0.7488244405 -0.070388041 -0.5174293055 0 3.2019762418 2.3194043735 -0.3490774624 0 3.1952252146 -2.3812341512 0.0897180291 0 -3.9738821508 1.4431374889 -0.375235611 0 -4.5581904983 -1.1885234474 0.4476286964 0 -1.0257281367 -1.4096339944 -0.1248890753 0 -5.2603337126 1.0778760271 -0.048421827 0 -5.5546328298 -0.2430384546 0.36541997 0 2.0920685708 3.2457333961 -0.7934407351 0 4.6293855948 -1.9530347303 -0.1294041901 0 3.3629426513 2.3550795529 0.7299467814 0 4.1405138024 2.5396327185 -0.8546855325 0 2.9391598421 -2.4424558036 1.1491738968 0 2.9807734604 -3.3386998868 -0.3817992358 0 -3.7360276178 2.4517035209 -0.6919514766 0 -4.7678212764 -2.2046787873 0.7603412391 0 -0.2299373352 -2.1443945121 -0.0908096464 0 -6.0594689847 1.8075474964 -0.1074161915 0 1.9082915023 3.146525811 -1.8655390642 0 1.1629088611 3.0494368854 -0.2544840186 0 2.3952480984 4.2760750729 -0.587005373 0 5.2903307087 -2.7192691679 0.2854493946 0 4.8454572658 -1.8486476371 -1.1949972729 0 4.8468058554 -1.0070428897 0.3716549039 0 -6.5747624331 -0.5078014528 0.6172644829 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,.1772,1.9297;1.8786,-.018,.0082;.5344,.3002,-.8804;2.9373,.9203,-.7259;2.244,-1.4642,-.5589;-1.6516,.856,-.6088;-2.2402,-1.7841,.1908;-2.9323,.4915,-.2961;-3.2276,-.8413,.1182;-.7488,-.0704,-.5174;3.202,2.3194,-.3491;3.1952,-2.3812,.0897;-3.9739,1.4431,-.3752;-4.5582,-1.1885,.4476;-1.0257,-1.4096,-.1249;-5.2603,1.0779,-.0484;-5.5546,-.243,.3654;2.0921,3.2457,-.7934;4.6294,-1.953,-.1294;3.3629,2.3551,.7299;4.1405,2.5396,-.8547;2.9392,-2.4425,1.1492;2.9808,-3.3387,-.3818;-3.736,2.4517,-.692;-4.7678,-2.2047,.7603;-.2299,-2.1444,-.0908;-6.0595,1.8075,-.1074;1.9083,3.1465,-1.8655;1.1629,3.0494,-.2545;2.3952,4.2761,-.587;5.2903,-2.7193,.2854;4.8455,-1.8486,-1.195;4.8468,-1.007,.3717;-6.5748,-.5078,.6173; 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 Quinalphos CONF62 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 32 31 16 16 16 14 14 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1006 A 892 A 892 1295 1006 78 78 1749.1115119530 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0339692919 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.944258 0.000000 3.028079 1.642467 0.000000 3.040847 1.593741 2.486406 0.000000 3.038648 1.595799 2.477748 2.488870 0.000000 4.224124 3.688775 2.271879 4.590841 4.534516 0.000000 4.695679 4.485274 3.631900 5.912800 4.557721 2.820701 0.000000 5.109108 4.847396 3.520841 5.900934 5.539677 1.367829 2.427817 0.000000 5.307184 5.173368 4.056257 6.466990 5.548441 2.427611 1.367168 1.426543 0.000000 3.439727 2.680027 1.384145 3.822633 3.301754 1.296767 2.379657 2.265447 2.672579 0.000000 3.488952 2.709671 3.387515 1.472926 3.908644 5.076014 6.837261 6.401060 7.179693 4.620419 0.000000 3.507321 2.706462 3.900132 3.410543 1.471856 5.870219 5.469097 6.778483 6.604937 4.611308 4.721079 0.000000 6.213526 6.044327 4.678298 6.939808 6.866492 2.406719 3.706904 1.413095 2.453352 3.565386 7.229210 8.138679 0.000000 6.532581 6.557131 5.469449 7.874440 6.881790 3.707381 2.406995 2.453359 1.414052 4.085686 8.553390 7.852777 2.818539 0.000000 3.732252 3.223302 2.434845 4.636319 3.298869 2.399828 1.309550 2.697870 2.287011 1.422794 5.641761 4.336647 4.110060 3.585381 0.000000 7.249563 7.222813 5.905623 8.227101 7.939651 3.658730 4.167645 2.413492 2.800510 4.678910 8.558182 9.136794 1.376656 2.423971 4.911765 0.000000 7.390058 7.445250 6.238911 8.640452 7.947610 4.170238 3.659327 2.802444 2.415374 4.889277 9.151766 9.011543 2.427042 1.376080 4.702374 1.415165 0.000000 4.125751 3.367505 3.333157 2.475209 4.718238 4.445181 6.710967 5.751320 6.770069 4.375330 1.512428 5.801697 6.341924 8.088809 5.642700 7.701459 8.484488 0.000000 4.197687 3.365994 4.733885 3.387463 2.472520 6.897198 6.879156 7.948741 7.939131 5.711398 4.509932 1.512675 9.252602 9.237370 5.681163 10.344058 10.338432 5.822896 0.000000 3.016147 2.890611 3.849184 2.087854 4.183306 5.402298 6.987090 6.644993 7.350277 4.934113 1.091548 4.782331 7.475431 8.682233 5.845019 8.752028 9.295496 2.174648 4.571894 0.000000 4.416798 3.521662 4.244937 2.021517 4.440163 6.036830 7.778297 7.384563 8.164952 5.552619 1.088574 5.099059 8.202170 9.553148 6.543651 9.547917 10.160108 2.167592 4.577018 1.774750 0.000000 3.019785 2.881767 4.174215 3.850178 2.087470 5.919926 5.308307 6.720917 6.454140 4.691002 4.998914 1.091680 8.075383 7.633792 4.290722 9.003259 8.808872 6.070157 2.175123 4.834427 5.502718 0.000000 4.411405 3.520488 4.413022 4.273094 2.021840 6.253492 5.477544 7.045705 6.710527 4.960863 5.662521 1.088604 8.439979 7.883349 4.454139 9.355914 9.110138 6.656877 2.168339 5.813876 6.010276 1.774504 0.000000 6.412294 6.173658 4.785537 6.846886 7.149342 2.626393 4.578085 2.155280 3.429072 3.913411 6.947731 8.485904 1.083554 3.902031 4.751548 2.150591 3.418625 5.882813 9.470920 7.240615 7.878713 8.479426 8.873578 0.000000 6.950025 7.037237 6.089373 8.446502 7.173174 4.577502 2.624871 3.428460 2.154869 4.726545 9.231241 7.993186 3.902107 1.083654 3.926702 3.416406 2.150132 8.898276 9.442588 9.322105 10.221313 7.720446 7.913988 4.985544 0.000000 3.609450 2.996236 2.680259 4.452765 2.608094 3.360363 2.061647 3.780563 3.275341 2.180081 5.636509 3.438084 5.193111 4.465129 1.083659 5.974087 5.672361 5.910912 4.863242 5.816158 6.451702 3.416076 3.437980 5.811898 4.617411 0.000000 8.144458 8.146133 6.808028 9.061556 8.936226 4.537201 5.251246 3.398065 3.884144 5.647805 9.278726 10.160419 2.134056 3.396815 5.974036 1.083752 2.164102 8.305816 11.331111 9.475379 10.253488 10.030796 10.406014 2.480927 4.303408 7.042838 0.000000 4.825412 3.677757 3.310515 2.704412 4.804072 4.415699 6.763879 5.739679 6.798182 4.384769 2.158102 6.002946 6.302579 8.121502 5.691830 7.679220 8.494796 1.092250 6.035233 3.078789 2.524472 6.433343 6.738683 5.806757 8.949923 5.976247 8.268559 0.000000 3.641881 3.160763 2.888782 2.811396 4.651293 3.585787 5.928157 4.828636 5.878209 3.668402 2.167877 5.808698 5.383438 7.154317 4.968927 6.722169 7.506666 1.091945 6.087432 2.508263 3.079979 5.940220 6.642976 4.954618 7.988064 5.379841 7.329847 1.777785 0.000000 4.866362 4.365800 4.399577 3.402111 5.742355 5.298483 7.669339 6.541463 7.635528 5.364865 2.129784 6.739264 6.973966 8.904078 6.651610 8.314234 9.194026 1.093681 6.633444 2.522106 2.476457 6.960518 7.640010 6.397803 9.753209 6.954153 8.820764 1.774164 1.770274 0.000000 4.929864 4.360436 5.752820 4.450380 3.401180 7.859564 7.589001 8.846394 8.724121 6.643236 5.491091 2.131208 10.177808 9.968092 6.463445 11.218124 11.124358 6.853768 1.093649 5.446230 5.502548 2.520050 2.482533 10.448417 10.082497 5.562860 12.225562 7.104399 7.113727 7.620861 0.000000 4.903298 3.687943 4.827151 3.395314 2.705542 7.061908 7.220221 8.171763 8.240978 5.909086 4.559525 2.158103 9.449265 9.568834 5.984036 10.583298 10.638363 5.804749 1.092278 4.855366 4.457551 3.079240 2.521625 9.611865 9.816579 5.202531 11.552836 5.833380 6.199755 6.624606 1.774152 0.000000 3.743394 3.149661 4.676865 2.926660 2.801673 6.830920 7.131816 7.950215 8.080105 5.742723 3.780234 2.166935 9.185084 9.407054 5.907224 10.328486 10.429462 5.199243 1.092352 3.692437 3.818595 2.510789 3.079999 9.314463 9.696724 5.223099 11.273786 5.558060 5.515267 5.902584 1.770837 1.778398 0.000000 8.362581 8.489454 7.310038 9.712006 8.948120 5.253666 4.538613 3.885903 3.400542 5.951505 10.223088 9.961963 3.399382 2.135116 5.670615 2.164540 1.083600 9.549506 11.321623 10.342474 11.237021 9.723196 10.016006 4.304780 2.482922 6.590646 2.480228 9.564550 8.560692 10.237032 12.073986 11.640600 11.435112 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6311,-.1184,1.9577;1.8741,.0058,.0327;.5326,.4438,-.8075;2.923,1.0674,-.5266;2.2692,-1.3229,-.7581;-1.6649,.9141,-.4741;-2.2154,-1.8299,-.122;-2.9419,.4837,-.2396;-3.2181,-.9032,-.0514;-.7473,-.0008,-.5245;3.1604,2.3903,.0761;3.2302,-2.3185,-.2566;-3.9989,1.4193,-.1747;-4.5453,-1.32,.2019;-1.0047,-1.3902,-.3585;-5.2817,.9858,.0736;-5.557,-.3893,.2634;2.0388,3.3594,-.2242;4.6587,-1.8383,-.3867;3.3113,2.2521,1.1483;4.0995,2.7045,-.3761;2.9659,-2.5556,.7757;3.0363,-3.1895,-.8802;-3.7756,2.4696,-.3201;-4.7403,-2.3767,.3425;-.1968,-2.1084,-.4354;-6.0927,1.7029,.125;1.8661,3.4335,-1.3002;1.1084,3.0636,.2649;2.3225,4.3469,.1507;5.329,-2.6516,-.0946;4.8823,-1.5582,-1.4185;4.8555,-.9834,.2642;-6.5747,-.7073,.457; 0.6482669 0.1748232 0.1515577 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= 892 RedAO= T EigKep= 1.12D-06 NBF= 892 NBsUse= 890 1.00D-06 EigRej= 8.86D-07 NBFU= 890 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= 988 987 987 987 988 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.42903822710 -1541.51739427528 -0.088356048183 -1541.51523232898 0.002161946307 -1541.51959555141 -0.004363222432 -1541.51963873302 -0.000043181611 -1541.51964747427 -0.000008741255 -1541.51964871237 -0.000001238098 -1541.51964874947 -0.000000037096 -1541.51964875576 -0.000000006295 -1541.51964875647 -0.000000000708 -1541.51964875653 -0.000000000063 -1541.51964876 11 1.536662167519e+03 -7.128691673203e+03 2.301425840913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322579490 LenY= 11321566448 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. PT7049S 2024-09-24T05:38:42.000 -88.81727 -77.20268 -19.18402 -19.16607 -19.16549 -14.34264 -14.34017 -10.29312 -10.23137 -10.23130 -10.23012 -10.22979 -10.22477 -10.18697 -10.18546 -10.18466 -10.18409 -10.15938 -10.15902 -7.90476 -6.67870 -5.86821 -5.86201 -5.86192 -4.84174 -4.84074 -4.83939 -1.11323 -1.06629 -1.04304 -0.99265 -0.92802 -0.86186 -0.78763 -0.76828 -0.76273 -0.76090 -0.73332 -0.68838 -0.67589 -0.65151 -0.63443 -0.62018 -0.59303 -0.56427 -0.54452 -0.53377 -0.52317 -0.49942 -0.48984 -0.48146 -0.47664 -0.47157 -0.44927 -0.44463 -0.44086 -0.44010 -0.43578 -0.41812 -0.40205 -0.39759 -0.38574 -0.37778 -0.37563 -0.37435 -0.36805 -0.36079 -0.35012 -0.34326 -0.33774 -0.33381 -0.33051 -0.32280 -0.27504 -0.26876 -0.26227 -0.25758 -0.25465 -0.08642 -0.03859 -0.01287 -0.00177 0.01102 0.01646 0.01919 0.02234 0.02724 0.02827 0.02973 0.03322 0.03620 0.04400 0.04959 0.05354 0.05864 0.05965 0.06179 0.06342 0.06800 0.07126 0.07279 0.07599 0.07702 0.08287 0.08694 0.09167 0.09236 0.09698 0.09798 0.10145 0.10545 0.10921 0.12154 0.12208 0.12403 0.12849 0.13058 0.13459 0.13636 0.14010 0.14545 0.14567 0.14853 0.15204 0.15697 0.16022 0.16241 0.16389 0.17016 0.17176 0.17664 0.17695 0.18347 0.18567 0.18713 0.19204 0.19381 0.19603 0.20028 0.20145 0.20702 0.21018 0.21090 0.21518 0.21706 0.22064 0.22225 0.22616 0.22886 0.23503 0.23842 0.23974 0.24312 0.24628 0.25195 0.25452 0.25730 0.26313 0.26448 0.26614 0.27008 0.27211 0.27315 0.27540 0.27610 0.27872 0.28208 0.28622 0.29123 0.29257 0.29651 0.29911 0.30229 0.30492 0.31094 0.31783 0.32308 0.32923 0.33036 0.33220 0.33695 0.34083 0.34184 0.34628 0.35056 0.35335 0.35532 0.35934 0.36264 0.36453 0.36686 0.37299 0.37819 0.38084 0.38809 0.39576 0.39937 0.40578 0.40918 0.41478 0.41835 0.42229 0.43086 0.43629 0.43903 0.44547 0.44891 0.45187 0.45792 0.46142 0.46697 0.47134 0.47329 0.48443 0.49138 0.49461 0.49586 0.50202 0.50473 0.50857 0.51192 0.51681 0.52310 0.52557 0.52889 0.53520 0.54345 0.54565 0.54706 0.55778 0.56073 0.56159 0.56967 0.57065 0.57506 0.57674 0.58036 0.58526 0.59330 0.59760 0.60141 0.60208 0.60790 0.61310 0.61568 0.62134 0.62249 0.62741 0.62983 0.63284 0.63802 0.64181 0.64588 0.65553 0.65934 0.65993 0.66065 0.66687 0.67005 0.68206 0.68814 0.68977 0.69518 0.70038 0.70146 0.70826 0.71086 0.71300 0.71648 0.72060 0.72756 0.73567 0.73966 0.74949 0.75151 0.75294 0.75789 0.76315 0.77423 0.77534 0.78038 0.78961 0.79514 0.80085 0.80443 0.80692 0.81513 0.81808 0.82713 0.83170 0.83579 0.83658 0.84858 0.85741 0.86253 0.88191 0.88674 0.89124 0.89799 0.89977 0.90515 0.90722 0.91089 0.91911 0.92853 0.93391 0.94668 0.95074 0.95576 0.96155 0.96576 0.97256 0.97626 0.98839 0.99678 1.00736 1.01778 1.02393 1.02548 1.02880 1.03267 1.03837 1.04467 1.05088 1.06284 1.06768 1.07837 1.08171 1.09056 1.09586 1.10274 1.10662 1.10830 1.11692 1.12623 1.12860 1.13028 1.13482 1.14255 1.14577 1.14723 1.15268 1.15716 1.16139 1.17043 1.17282 1.17533 1.17912 1.18389 1.19312 1.19701 1.20796 1.20968 1.21184 1.21462 1.22644 1.23116 1.23783 1.24281 1.24929 1.25626 1.26098 1.26258 1.26632 1.27285 1.27405 1.27738 1.28842 1.29010 1.29590 1.30186 1.30679 1.30949 1.31534 1.31962 1.32267 1.32666 1.32920 1.33309 1.33746 1.34523 1.35434 1.35571 1.36317 1.37323 1.37597 1.38293 1.38601 1.39035 1.39886 1.41342 1.41502 1.42217 1.42604 1.43105 1.44275 1.45116 1.45412 1.46055 1.46519 1.46830 1.47356 1.47772 1.48348 1.48848 1.49850 1.49977 1.50717 1.51221 1.51643 1.51768 1.52944 1.54281 1.54499 1.54943 1.55684 1.56603 1.57536 1.58421 1.59421 1.59732 1.61194 1.62339 1.63077 1.63677 1.65246 1.65680 1.66901 1.67921 1.68819 1.69166 1.69771 1.70206 1.73087 1.73732 1.74804 1.75137 1.77177 1.77624 1.78979 1.79993 1.80885 1.81616 1.82095 1.83694 1.85816 1.86307 1.86736 1.89321 1.90123 1.90651 1.91126 1.92099 1.92978 1.93902 1.94371 1.95556 1.96099 1.96755 1.98061 1.99195 1.99937 2.00071 2.01141 2.01798 2.02852 2.03143 2.04303 2.05716 2.06158 2.07447 2.08162 2.09888 2.10307 2.11690 2.12012 2.12695 2.13520 2.15001 2.15583 2.16213 2.18768 2.19179 2.20082 2.22089 2.22433 2.23139 2.25352 2.26410 2.27835 2.28804 2.29495 2.30851 2.33070 2.34483 2.35207 2.35629 2.35894 2.36894 2.37787 2.38549 2.40916 2.42075 2.43551 2.45086 2.45889 2.47591 2.48401 2.50705 2.51813 2.52372 2.54696 2.57584 2.59584 2.61494 2.64280 2.66120 2.67422 2.68117 2.69675 2.70891 2.71704 2.71889 2.73686 2.75931 2.76352 2.77208 2.77931 2.79038 2.79364 2.79755 2.82284 2.84193 2.85911 2.86421 2.86933 2.87860 2.88595 2.89039 2.89931 2.90222 2.91551 2.92200 2.92335 2.92750 2.93474 2.95567 2.96047 2.97732 2.98156 2.98903 2.99341 3.01119 3.02425 3.04290 3.05040 3.05470 3.05519 3.07643 3.07995 3.11208 3.11768 3.12390 3.13547 3.15129 3.16759 3.17462 3.18501 3.18742 3.19694 3.19821 3.21745 3.22517 3.23630 3.24386 3.25221 3.25628 3.26100 3.26840 3.27562 3.28090 3.28974 3.30119 3.30750 3.31805 3.32046 3.33205 3.34285 3.34397 3.34685 3.37815 3.38214 3.38954 3.39345 3.41508 3.42275 3.46472 3.48692 3.50205 3.52732 3.53144 3.53773 3.54699 3.55259 3.56165 3.56803 3.58450 3.58925 3.60286 3.61828 3.62327 3.63746 3.64109 3.64998 3.66732 3.67307 3.67580 3.69371 3.69834 3.71735 3.72429 3.74335 3.77732 3.78387 3.79530 3.79828 3.80002 3.81246 3.81404 3.82713 3.83458 3.83815 3.85476 3.86520 3.87197 3.87796 3.91417 3.94681 3.95331 3.97989 4.00419 4.02092 4.03737 4.08185 4.08348 4.08960 4.10354 4.11306 4.12675 4.16196 4.16808 4.18469 4.19989 4.21363 4.22676 4.23506 4.24274 4.25276 4.25769 4.27032 4.28273 4.28804 4.30328 4.30610 4.31052 4.31963 4.32502 4.33363 4.33649 4.34311 4.34767 4.36289 4.37032 4.37757 4.39447 4.39578 4.39643 4.40323 4.41285 4.41689 4.42899 4.43921 4.47169 4.47942 4.49920 4.50544 4.51659 4.51744 4.53118 4.53696 4.54382 4.56694 4.58591 4.59156 4.60188 4.62959 4.63118 4.63566 4.65179 4.66975 4.67692 4.69902 4.70249 4.71818 4.74093 4.75044 4.75258 4.77326 4.79921 4.81767 4.82724 4.85237 4.86334 4.87618 4.88003 4.89613 4.92006 4.97451 5.00660 5.02441 5.08279 5.10949 5.11476 5.12906 5.14496 5.16062 5.17564 5.21122 5.22891 5.24845 5.27995 5.30785 5.32412 5.35372 5.36632 5.38291 5.41138 5.42769 5.43422 5.44736 5.47702 5.49449 5.50392 5.52003 5.55433 5.55727 5.57085 5.59818 5.65845 5.67660 5.68217 5.70488 5.71080 5.75870 5.76188 5.79089 5.81577 5.82387 5.82746 5.84776 5.88525 5.88816 5.90439 5.92511 5.96574 5.97300 5.97855 6.15866 6.19622 6.28455 6.28990 6.32162 6.35837 6.37042 6.50030 6.60009 6.73713 6.98302 7.06836 7.10584 7.11044 7.11372 7.13599 7.19815 7.20517 7.21435 7.21660 7.22380 7.23730 7.26590 7.28250 7.37531 7.38160 7.39954 7.40147 7.41758 7.43620 7.43893 7.45046 7.46698 7.47030 7.49085 7.51953 7.53755 7.55274 7.58715 7.59228 7.62224 7.64264 7.71700 7.73051 7.84408 7.85535 7.88080 7.88468 7.88691 7.92738 7.95514 7.97235 7.97741 7.99630 8.07906 8.09555 8.13984 8.17581 8.20798 8.21256 8.22630 8.23439 8.23826 8.24402 8.30285 8.35630 8.37734 8.38812 8.41599 8.45136 8.48960 8.71675 9.34997 10.34663 10.41312 10.44003 10.57549 10.64718 10.74627 11.06902 11.20347 11.25319 11.69929 14.26687 14.27958 14.28541 14.37854 14.39935 14.40235 14.41752 14.44102 14.44253 14.52974 14.54009 14.57023 14.71817 14.78034 14.80524 14.89950 14.90452 15.03351 17.52766 17.55290 17.79204 24.06422 24.22648 24.22920 24.50402 24.50586 24.77977 24.86895 25.04976 25.31041 25.36829 25.44563 25.77420 36.22248 36.42888 50.16492 50.17228 50.24690 164.38940 189.37243 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 S P O O O N N 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 -0.644799 0.985648 -0.747560 -0.612816 -0.503080 -1.078605 -1.048361 0.121182 0.108809 1.176914 0.139083 0.184711 0.121695 0.063335 0.461429 -0.119056 -0.142694 -0.512008 -0.563183 0.187860 0.169362 0.185952 0.170330 0.161981 0.164909 0.213660 0.160600 0.165767 0.186819 0.167465 0.166832 0.164932 0.181799 0.161088 -0.00000 1.2814 0.3306 -1.0411 1.6838 -87.9783 -112.6377 -136.3495 -4.8440 -3.5919 2.1596 24.3435 -0.3159 -24.0277 -4.8440 -3.5919 2.1596 -47.8134 21.3489 -19.7043 62.7429 8.4938 7.2606 13.2019 -0.4042 -4.5239 6.8240 -6033.9579 -1696.1779 -588.9949 -96.7113 -126.2172 -31.9300 12.5458 -33.4076 2.5724 -1268.5709 -1418.0696 -409.7533 -3.5972 -18.1592 4.0403 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Quinalphos CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.5196488 RMSD=8.581e-09 Dipole=0.5013767,0.0529748,-0.4297284 Quadrupole=17.917921,-0.0447401,-17.8731808,-4.3096878,-2.3852707,-1.2396491 PG=C01 [X(C12H15N2O3P1S1)] 0 1.6557287145 0.1772115221 1.9297196662 0 1.8786351489 -0.0179999057 0.008172772 0 0.5344390641 0.3002006791 -0.880412811 0 2.9373145117 0.9202977697 -0.7258611284 0 2.2440166915 -1.4642193599 -0.5588546904 0 -1.651583941 0.8560464234 -0.6088010036 0 -2.2402393019 -1.784130999 0.1907630629 0 -2.9323030122 0.4914620776 -0.2960834615 0 -3.2276201809 -0.8412869866 0.118154521 0 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0.3716549039 0 -6.5747624331 -0.5078014528 0.6172644829