Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Propetamphos CONF158 water EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 75 75 510 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H20NO4PS)] C1[X(C10H20NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 261.1500609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5464,-.4617,2.3868;-1.9854,-.3234,.5204;-1.176,-1.3437,-.4834;3.0196,.4586,.3403;-3.4093,-.8984,.0616;3.1075,-1.1693,-1.1927;-1.8704,1.1904,-.0891;4.4498,.6701,.2892;-2.0163,1.5038,-1.5096;.1505,-1.3471,-.7834;4.8397,1.2579,1.6283;4.8006,1.5844,-.8674;-2.698,2.8409,-1.708;1.0238,-.5216,-.1802;2.4655,-.4774,-.429;.4105,-2.3717,-1.8278;-4.5897,-.4323,.7227;4.9459,-.2945,.1635;-2.6059,.7198,-1.9839;-1.0378,1.5007,-1.9957;-1.3052,1.839,.4425;5.9192,1.4049,1.6569;4.5751,.5924,2.4503;4.3667,2.2263,1.7981;4.3155,2.5561,-.7624;4.5195,1.1585,-1.8302;5.8783,1.7493,-.8844;-3.7045,2.8369,-1.2889;-2.1345,3.6483,-1.238;-2.774,3.0656,-2.772;.6808,.1672,.5797;-.2091,-2.1684,-2.703;.1261,-3.3572,-1.4539;1.447,-2.405,-2.1358;-4.7768,.6188,.5003;-5.4158,-1.0298,.3457;-4.5171,-.5664,1.8027; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488691/Gau-2712768.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488691/" 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 Propetamphos CONF158 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 5 7 10 8 15 17 15 9 21 11 12 18 13 19 20 14 16 22 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.9224 1.6444 1.6028 1.6359 1.3599 1.4466 1.3323 1.4309 1.2141 1.462 1.0112 1.5135 1.5154 1.092 1.514 1.0896 1.0926 1.3445 1.4861 1.0899 1.0902 1.0911 1.0911 1.0897 1.0904 1.0902 1.091 1.0901 1.4637 1.0815 1.0914 1.0918 1.0818 1.0906 1.0869 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 1 3 3 5 2 8 2 2 2 9 4 4 4 11 11 12 7 7 7 13 13 19 3 3 14 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 10 10 15 4 4 6 10 10 10 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 10 15 17 9 21 21 11 12 18 12 18 18 13 19 20 19 20 20 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 6 14 14 32 33 34 33 34 34 35 36 37 36 37 37 115.8237 117.0647 114.3472 92.2889 108.1882 106.7302 128.0458 119.5711 118.9297 123.594 115.9098 115.4075 106.2728 110.1191 108.9079 112.4184 109.1367 109.8744 111.198 108.8304 110.0179 109.5581 110.3273 106.796 122.2145 109.1117 128.6736 109.3178 111.5651 111.7562 107.6326 107.7954 108.6177 111.1602 112.2671 109.3888 108.5647 107.8262 107.4692 111.2267 111.3792 109.9593 108.2973 108.1548 107.6968 125.5974 120.0148 114.3661 122.9285 109.4365 127.631 109.6244 109.6341 112.8937 107.1482 108.7469 108.6232 111.179 106.7165 111.2548 109.1948 109.3756 109.0487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 5 7 1 3 7 1 1 3 3 5 5 2 2 15 15 15 8 8 2 2 2 2 2 2 21 21 21 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 3 3 16 16 3 3 3 14 14 14 10 10 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 3 3 3 5 5 5 7 7 7 7 7 7 10 10 8 8 8 15 15 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 10 10 10 17 17 17 9 21 9 21 9 21 14 16 11 12 18 6 14 35 36 37 13 19 20 13 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 4 6 4 6 -66.9749 171.3422 62.898 54.1179 174.7806 -75.4515 173.1608 19.6108 42.4723 -111.0777 -55.7293 150.7207 5.1632 -174.975 -154.3415 83.6509 -36.8918 -0.5678 178.7565 67.6848 -173.3342 -54.4876 144.7692 23.9974 -92.6935 -61.561 177.6672 60.9763 178.0026 59.0761 -62.7496 -61.4636 179.6099 57.7842 60.7052 -58.2213 179.953 60.0742 -61.7555 179.036 -58.2165 179.9539 60.7454 -179.9664 58.2039 -61.0046 -61.6232 59.2901 178.5961 58.7195 179.6328 -61.0611 176.0183 -63.0684 56.2376 178.9422 0.7381 -0.8906 -179.0947 56.8007 -60.5577 178.1971 -123.349 119.2926 -1.9526 179.9169 -0.7993 -1.7902 177.4936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 527 A 510 A 800 527 1603.0696588604 37 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= 510 RedAO= T EigKep= 2.10D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 27 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00203 0.00328 0.00421 0.00569 0.00577 0.00747 0.01307 0.01613 0.02026 0.02246 0.02385 0.02563 0.02764 0.02852 0.03125 0.04119 0.04522 0.05219 0.05503 0.05623 0.05682 0.05696 0.05818 0.05849 0.05877 0.07011 0.07296 0.07731 0.07796 0.09176 0.09336 0.10047 0.10288 0.10716 0.11509 0.12723 0.13596 0.14278 0.14993 0.15656 0.15888 0.15963 0.15977 0.15997 0.16000 0.16007 0.16009 0.16023 0.16046 0.16074 0.16103 0.16196 0.16372 0.16673 0.18019 0.18782 0.20475 0.21542 0.21989 0.22535 0.23044 0.24113 0.25000 0.25283 0.25675 0.27126 0.30238 0.30536 0.30992 0.31086 0.32947 0.34136 0.34514 0.34573 0.34626 0.34649 0.34692 0.34696 0.34729 0.34735 0.34765 0.34782 0.34795 0.34814 0.34824 0.34871 0.34906 0.35132 0.35259 0.35566 0.36246 0.36891 0.38777 0.39996 0.43293 0.44327 0.45702 0.46705 0.50313 0.50659 0.57795 0.60311 0.80535 0.94326 -1.88920576e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.68490 3.13479 3.04495 3.11622 2.60479 2.77736 2.55615 2.74665 2.31347 2.79807 1.91682 2.86660 2.87338 2.06188 2.87354 2.06229 2.07017 2.54701 2.81171 2.06502 2.06438 2.06654 2.06662 2.06268 2.06563 2.06548 2.06769 2.06559 2.76500 2.04140 2.06765 2.06767 2.05006 2.06172 2.05549 2.06295 2.01254 2.05395 2.00158 1.61272 1.89949 1.84044 2.23792 2.07149 2.09330 2.12328 2.00025 1.99216 1.84396 1.90458 1.87535 1.98027 1.92641 1.92844 1.92513 1.88037 1.92090 1.92798 1.92814 1.88023 2.12624 1.90289 2.25404 1.91015 1.93472 1.93183 1.89332 1.89237 1.90054 1.92478 1.93963 1.91136 1.90151 1.89349 1.89218 1.93755 1.93405 1.91637 1.89402 1.89447 1.88614 2.18978 2.09520 1.99818 2.14044 1.90936 2.23339 1.90252 1.90039 1.95259 1.87543 1.91615 1.91506 1.92240 1.84257 1.92789 1.92249 1.92817 1.91864 -1.28162 2.86721 0.99589 1.12233 -3.06044 -1.13548 3.03367 0.51731 0.75020 -1.76615 -0.96127 2.80556 0.17103 -2.97672 -2.71529 1.43288 -0.65850 0.02233 -3.12051 1.12896 -3.07918 -1.00584 2.85022 0.74455 -1.30106 -0.91397 -3.01965 1.21793 3.12207 1.03442 -1.07644 -1.07537 3.12017 1.00931 1.09984 -0.98781 -3.09867 1.05696 -1.05365 3.13944 -0.99382 -3.10443 1.08866 3.11526 1.00464 -1.08545 -1.06425 1.04176 3.12407 1.01265 3.11867 -1.08221 3.09130 -1.08587 0.99643 -3.12467 0.02477 0.02443 -3.10931 1.03848 -1.00257 -3.12222 -2.10986 2.13228 0.01262 -3.13608 0.00418 -0.00196 3.13831 0.00006 -0.00003 -0.00011 -0.00003 -0.00005 0.00005 -0.00005 0.00004 -0.00022 0.00008 -0.00002 -0.00007 -0.00006 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00006 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00011 -0.00000 0.00006 0.00006 0.00002 -0.00003 -0.00028 -0.00006 -0.00015 0.00005 0.00002 -0.00006 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00012 -0.00003 0.00015 0.00000 -0.00002 0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00008 -0.00009 0.00001 -0.00006 -0.00001 0.00008 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00005 0.00006 0.00002 -0.00007 -0.00003 -0.00001 -0.00002 0.00006 0.00006 0.00000 -0.00000 0.00006 0.00007 0.00007 0.00004 0.00002 0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00011 0.00002 0.00009 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00002 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2.06769 2.06559 2.76501 2.04140 2.06766 2.06767 2.05006 2.06172 2.05549 2.06294 2.01252 2.05395 2.00157 1.61273 1.89951 1.84044 2.23790 2.07149 2.09329 2.12329 2.00026 1.99215 1.84396 1.90458 1.87535 1.98028 1.92641 1.92844 1.92512 1.88038 1.92090 1.92799 1.92814 1.88023 2.12624 1.90288 2.25404 1.91015 1.93472 1.93184 1.89332 1.89236 1.90054 1.92478 1.93963 1.91137 1.90151 1.89349 1.89218 1.93755 1.93406 1.91637 1.89402 1.89447 1.88613 2.18978 2.09520 1.99818 2.14044 1.90936 2.23339 1.90252 1.90039 1.95259 1.87543 1.91614 1.91506 1.92239 1.84257 1.92789 1.92249 1.92818 1.91864 -1.28164 2.86719 0.99587 1.12226 -3.06052 -1.13555 3.03372 0.51736 0.75027 -1.76610 -0.96121 2.80560 0.17101 -2.97674 -2.71523 1.43293 -0.65845 0.02229 -3.12054 1.12910 -3.07905 -1.00570 2.85031 0.74464 -1.30097 -0.91386 -3.01954 1.21804 3.12209 1.03444 -1.07642 -1.07535 3.12019 1.00932 1.09986 -0.98779 -3.09865 1.05699 -1.05363 3.13947 -0.99380 -3.10441 1.08869 3.11528 1.00466 -1.08542 -1.06426 1.04176 3.12406 1.01265 3.11867 -1.08222 3.09129 -1.08587 0.99643 -3.12469 0.02479 0.02441 -3.10929 1.03863 -1.00241 -3.12208 -2.10971 2.13243 0.01276 -3.13587 0.00440 -0.00179 3.13848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000047 0.000626 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.018787e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 5 7 10 8 15 17 15 9 21 11 12 18 13 19 20 14 16 22 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.95 1.6589 1.6113 1.649 1.3784 1.4697 1.3527 1.4535 1.2242 1.4807 1.0143 1.5169 1.5205 1.0911 1.5206 1.0913 1.0955 1.3478 1.4879 1.0928 1.0924 1.0936 1.0936 1.0915 1.0931 1.093 1.0942 1.0931 1.4632 1.0803 1.0942 1.0942 1.0848 1.091 1.0877 1.0917 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 1 3 3 5 2 8 2 2 2 9 4 4 4 11 11 12 7 7 7 13 13 19 3 3 14 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 10 10 15 4 4 6 10 10 10 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 10 15 17 9 21 21 11 12 18 12 18 18 13 19 20 19 20 20 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 6 14 14 32 33 34 33 34 34 35 36 37 36 37 37 115.31 117.6826 114.6818 92.4023 108.833 105.4496 128.2234 118.6875 119.9374 121.6548 114.6059 114.1423 105.651 109.1246 107.4499 113.461 110.3751 110.4915 110.3017 107.7374 110.0597 110.4653 110.4743 107.7294 121.8243 109.0276 129.1469 109.4436 110.8513 110.6857 108.4792 108.4247 108.8931 110.2816 111.1329 109.513 108.9485 108.4892 108.4139 111.0135 110.8132 109.7997 108.5196 108.5449 108.0677 125.4652 120.046 114.4874 122.6379 109.3984 127.9636 109.0064 108.8841 111.8751 107.4541 109.7874 109.7246 110.1456 105.5717 110.4602 110.1505 110.4762 109.9302 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 5 7 1 3 7 1 1 3 3 5 5 2 2 15 15 15 8 8 2 2 2 2 2 2 21 21 21 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 3 3 16 16 3 3 3 14 14 14 10 10 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 3 3 3 5 5 5 7 7 7 7 7 7 10 10 8 8 8 15 15 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 10 10 10 17 17 17 9 21 9 21 9 21 14 16 11 12 18 6 14 35 36 37 13 19 20 13 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 4 6 4 -73.4316 164.279 57.0605 64.3046 -175.3501 -65.0583 173.8163 29.6399 42.9832 -101.1931 -55.0769 160.7468 9.7992 -170.5537 -155.5744 82.0981 -37.7295 1.2792 -178.792 64.6846 -176.4242 -57.6304 163.3056 42.6594 -74.545 -52.3668 -173.0131 69.7825 178.8814 59.268 -61.6754 -61.614 178.7726 57.8292 63.0161 -56.5973 -177.5407 60.5595 -60.3699 179.8768 -56.9416 -177.8709 62.3758 178.4912 57.5618 -62.1915 -60.9772 59.6887 178.9958 58.0208 178.6867 -62.0062 177.1182 -62.2159 57.0912 -179.0305 1.4194 1.3996 -178.1504 59.5005 -57.4429 -178.8901 -120.8861 122.1705 0.7233 -179.6843 0.2396 -0.1123 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 Grimme-D3 -0.0378494676 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5464,-.4617,2.3868;-1.9854,-.3233,.5204;-1.176,-1.3437,-.4834;3.0196,.4586,.3403;-3.4093,-.8984,.0616;3.1075,-1.1693,-1.1927;-1.8704,1.1904,-.0891;4.4498,.6701,.2892;-2.0163,1.5038,-1.5096;.1505,-1.3471,-.7834;4.8397,1.2579,1.6283;4.8006,1.5844,-.8674;-2.698,2.8409,-1.708;1.0238,-.5216,-.1802;2.4655,-.4774,-.429;.4105,-2.3717,-1.8279;-4.5897,-.4323,.7227;4.9459,-.2945,.1635;-2.6059,.7198,-1.9839;-1.0378,1.5007,-1.9957;-1.3052,1.839,.4425;5.9192,1.4049,1.6569;4.5751,.5924,2.4503;4.3667,2.2263,1.7981;4.3155,2.5561,-.7624;4.5195,1.1585,-1.8302;5.8783,1.7493,-.8845;-3.7045,2.8369,-1.2889;-2.1345,3.6483,-1.2379;-2.774,3.0656,-2.772;.6808,.1672,.5797;-.2091,-2.1684,-2.703;.1261,-3.3572,-1.4539;1.447,-2.405,-2.1358;-4.7768,.6188,.5003;-5.4158,-1.0298,.3457;-4.5171,-.5664,1.8027; 0.000000 1.922382 0.000000 3.025497 1.644400 0.000000 5.087607 5.068959 4.640038 0.000000 3.011339 1.602756 2.341665 6.576557 0.000000 5.913743 5.439506 4.345307 2.237818 6.642010 0.000000 2.994108 1.635890 2.656979 4.963049 2.598941 5.618314 0.000000 6.452542 6.515552 6.025089 1.446631 8.017388 2.716805 6.352816 0.000000 4.389306 2.731300 3.141222 5.465804 3.190564 5.787857 1.461952 6.763223 0.000000 3.703137 2.703645 1.359899 3.571464 3.686114 2.990560 3.317311 4.868662 3.653698 0.000000 6.656911 7.092956 6.885923 2.368631 8.668983 4.104792 6.926692 1.513488 7.543993 5.881405 0.000000 7.420232 7.184323 6.666306 2.428463 8.627268 3.248784 6.727704 1.515431 6.847518 5.497610 2.517256 0.000000 5.385281 3.935221 4.618150 6.523958 4.197645 7.074702 2.455608 7.732542 1.513957 5.148584 8.393690 7.649434 0.000000 3.633065 3.096027 2.367814 2.283713 4.455675 2.405515 3.363838 3.657645 3.887341 1.344536 4.582451 4.378516 5.243312 0.000000 4.901445 4.553629 3.743459 1.332338 5.910296 1.214112 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6.226755 5.056730 3.484929 1.091522 6.629082 4.133822 2.918306 5.362948 9.359929 2.497309 7.069182 5.314199 5.919864 3.797498 4.311830 3.779587 1.778378 0.000000 8.533779 8.221071 7.696371 3.384448 9.635483 4.015920 7.657973 2.148759 7.679376 6.491068 2.804700 1.093084 7.953598 5.394118 4.097959 6.902388 10.703132 2.503124 8.600191 6.864166 7.031858 2.618248 3.800200 3.156736 1.774542 1.772011 0.000000 5.515934 4.204099 5.131592 6.914080 4.357994 7.559546 2.735244 8.083385 2.167695 5.704819 8.700181 7.887473 1.093008 5.735982 6.730134 6.679600 4.202295 8.844530 2.498884 3.075119 2.998443 9.638811 9.023755 8.129532 7.246801 7.636195 8.893621 0.000000 5.549451 4.360331 5.015131 5.570009 5.053234 6.378504 2.722583 6.585412 2.166069 5.159093 7.211517 6.242614 1.094173 4.855242 5.555694 6.179375 5.313419 7.410711 3.070970 2.525211 2.509333 8.083795 7.667939 6.622249 5.540575 6.039726 7.210699 1.775278 0.000000 6.441416 4.851292 5.239288 6.671075 5.052142 6.943792 3.409437 7.690736 2.152459 5.504786 8.543333 7.241148 1.093062 5.589604 6.343065 6.193644 5.277516 8.379770 2.505979 2.476975 3.687619 9.395474 9.014982 8.082195 6.675781 6.795503 8.195063 1.774658 1.770270 0.000000 3.032523 2.741414 2.626311 2.378289 4.287651 3.300441 2.835044 3.847177 3.653214 2.107512 4.478529 4.567109 4.672242 1.080263 2.148988 3.515755 5.364256 4.325950 4.368898 3.323771 2.482949 5.543812 4.409161 4.407537 4.504891 4.551890 5.618738 5.294620 4.434072 5.438721 0.000000 5.596834 4.122939 2.580806 5.155067 4.399662 3.743703 4.543540 6.210038 4.163526 2.114564 7.485366 6.456996 5.522884 3.246021 3.870571 1.094155 5.777821 6.140885 4.046840 3.421638 5.079636 8.327564 7.559467 7.758466 6.764549 5.723633 7.383581 6.298336 5.931438 5.646055 4.119106 0.000000 5.161133 4.197484 2.562895 5.170794 4.569080 3.787852 5.138234 6.242417 5.234386 2.113016 7.363381 6.871190 6.703914 3.250928 3.895449 1.094165 6.014232 6.001550 5.146071 4.652544 5.601197 8.218215 7.189699 7.770647 7.306618 6.306957 7.761676 7.372873 7.039992 7.033839 4.108630 1.764240 0.000000 5.847810 4.835465 3.288961 4.116362 5.551163 2.277694 5.293909 4.951767 5.186924 2.143248 6.262741 5.376920 6.473434 2.743282 2.765450 1.084844 6.983139 4.659852 5.373166 4.321403 5.538363 7.011192 6.291116 6.737613 5.917380 4.698447 6.202170 7.335167 6.609200 6.695642 3.811591 1.782618 1.781940 0.000000 4.071712 2.951316 4.179813 7.716410 2.096466 8.121235 2.868281 9.137974 3.232368 5.383192 9.712842 9.430634 3.772755 5.878332 7.270194 6.310070 1.091015 9.691704 2.745465 4.219486 3.662399 10.777668 9.682817 9.323530 9.033138 9.184347 10.518310 3.238283 4.538623 4.462753 5.448898 6.041662 6.535918 7.277093 0.000000 4.552301 3.531063 4.356846 8.593643 2.035802 8.666527 4.126159 10.048224 4.439440 5.710354 10.701110 10.470041 5.278933 6.505901 7.947057 6.358412 1.087716 10.446325 3.682242 5.224905 5.020772 11.777651 10.558065 10.452904 10.221614 10.146166 11.562171 4.881970 6.122492 5.822248 6.259013 6.064444 6.304344 7.419821 1.786353 0.000000 3.236431 2.903788 4.225891 7.886504 2.100852 8.371215 3.598140 9.348064 4.465092 5.526535 9.775579 9.911420 5.247768 6.019080 7.470336 6.509534 1.091664 9.823137 4.103091 5.305985 4.245606 10.866811 9.545479 9.452480 9.602952 9.769026 10.994277 4.802171 5.835768 6.061117 5.517063 6.482783 6.489903 7.509499 1.793133 1.784483 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8546,-1.3957,-2.0217;2.1148,-.3987,-.3663;1.3429,-1.0196,.9643;-2.9769,-.0775,-.5335;3.5582,-.4907,.344;-2.9757,-.7808,1.616;1.7795,1.2123,-.4728;-4.4354,.1036,-.5159;1.7937,2.0895,.72;-.0032,-.9916,1.2597;-4.8807,-.0213,-1.9606;-4.7624,1.453,.1039;1.8615,3.5495,.3005;-.9207,-.5911,.3573;-2.3629,-.5112,.591;-.2033,-1.4641,2.6563;4.7333,.0356,-.3304;-4.8582,-.7044,.0832;2.6669,1.8234,1.318;.9029,1.9074,1.3311;1.068,1.4515,-1.1551;-5.9669,.0845,-2.0169;-4.6061,-.9966,-2.3692;-4.425,.7607,-2.5743;-4.3145,2.2588,-.4843;-4.393,1.5151,1.1291;-5.8461,1.5952,.1181;2.7734,3.7523,-.267;1,3.8164,-.319;1.8536,4.19,1.1862;-.6115,-.3022,-.6367;.3489,-.8089,3.3367;.2184,-2.469,2.7541;-1.2525,-1.4789,2.9316;4.646,1.1166,-.4487;5.5735,-.2039,.3176;4.8634,-.4456,-1.3016; 0.5666541 0.1855403 0.1822967 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= 526 526 526 526 526 MxSgAt= 37 MxSgA2= 37. 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= 510 RedAO= T EigKep= 2.17D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 526 526 526 526 526 MxSgAt= 37 MxSgA2= 37. 1 7.39636042e-01 2.41272563e+00 2.08839236e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003409605 -0.001376995 0.015811902 0.000362489 0.002026279 -0.004364825 -0.007478702 -0.003207137 -0.001381813 -0.001800465 0.009373369 0.009593700 0.001070903 -0.004442018 -0.005277907 0.009830893 -0.009430693 -0.010843794 -0.000875978 0.002005123 0.003695593 0.010535314 0.001218610 0.000852419 -0.000154786 0.000062292 -0.007474797 0.009135347 -0.002156862 -0.005027466 0.001581721 0.000815112 0.003775926 0.001411683 0.001969563 -0.004357448 -0.001599995 0.003368557 -0.000815416 0.001027027 0.002844185 0.002673954 -0.014052619 -0.001682144 0.001104961 0.001252915 -0.002692089 -0.002856050 -0.012077619 0.003580664 0.004606925 -0.002432817 -0.001198530 -0.000792512 -0.000796777 -0.001836125 0.000962962 0.002069382 -0.000234120 -0.000204196 0.001233247 0.000498750 0.000735523 0.002164335 0.000267545 -0.000446191 -0.001463741 -0.001626614 0.000469891 -0.001873037 0.001251111 -0.000889118 -0.001704941 0.001074288 0.001196746 -0.001720059 -0.001780069 -0.000507160 0.002035914 0.000054559 0.000552965 -0.001713741 -0.000462421 0.001208896 0.001487826 0.001077249 0.001375724 -0.000021606 0.000324844 -0.002402196 0.000424053 -0.000454919 -0.001071035 -0.002194744 0.001187640 -0.000514697 -0.001418314 -0.000993682 0.001643183 0.002447614 0.001311841 0.000781807 0.001045919 0.001371509 -0.001303116 -0.000021386 -0.001187966 -0.001315039 0.000875142 -0.000920706 0.000801699 0.015811902 0.003984358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1488.68862675501 -1488.69710007144 -0.008473316429 -1488.69708176059 0.000018310849 -1488.69721576713 -0.000134006541 -1488.69722814769 -0.000012380560 -1488.69722941719 -0.000001269501 -1488.69722952702 -0.000000109823 -1488.69722953808 -0.000000011063 -1488.69722953885 -0.000000000775 -1488.69722953904 -0.000000000190 -1488.69722953900 0.000000000040 -1488.69722953898 0.000000000023 -1488.69722953902 -0.000000000040 -1488.69722953890 0.000000000120 -1488.69722954 14 1.484465946513e+03 -6.701116004276e+03 2.131837231756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324055094 LenY= 11323776838 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) PT58092.200S 2024-09-24T04:07:18.000 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 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.452882 0.324959 -0.028715 -0.000478 -0.088763 -0.393925 -0.402191 -0.115087 -0.269368 -0.183355 -0.559291 -0.305397 -0.531910 0.960512 -0.736361 -0.591718 -0.305205 0.183725 0.179313 0.185611 0.361875 0.168250 0.159630 0.161907 0.162341 0.161881 0.163404 0.151665 0.152637 0.160992 0.197137 0.181823 0.189996 0.185917 0.191241 0.192047 0.187780 -0.00000 -88.81493 -77.20209 -19.18157 -19.16743 -19.16513 -19.11638 -14.33266 -10.31407 -10.27572 -10.23057 -10.22463 -10.20571 -10.18148 -10.16945 -10.15838 -10.15707 -10.15644 -7.90295 -6.68356 -5.86746 -5.85962 -5.85934 -4.84635 -4.84540 -4.84321 -1.10767 -1.10340 -1.05751 -1.02259 -0.92446 -0.82167 -0.79657 -0.76914 -0.73543 -0.72479 -0.70804 -0.69179 -0.65479 -0.62670 -0.62321 -0.57350 -0.55885 -0.53280 -0.52366 -0.51063 -0.48944 -0.47922 -0.47686 -0.46707 -0.46049 -0.45736 -0.44965 -0.44253 -0.42874 -0.42004 -0.41277 -0.39809 -0.39562 -0.39188 -0.39018 -0.38620 -0.37578 -0.37205 -0.36640 -0.35940 -0.35521 -0.35357 -0.33743 -0.32552 -0.31071 -0.29305 -0.28381 -0.26704 -0.25547 -0.25194 -0.05134 -0.00226 0.01167 0.01481 0.01893 0.02181 0.02328 0.02943 0.03538 0.03663 0.03983 0.04509 0.04617 0.05060 0.05580 0.05968 0.06302 0.06497 0.06882 0.07247 0.07553 0.07703 0.07922 0.08145 0.08295 0.08837 0.09335 0.09949 0.10015 0.10340 0.10798 0.11069 0.11435 0.11616 0.11886 0.12496 0.12635 0.13231 0.13563 0.13837 0.14215 0.15002 0.15221 0.15813 0.16194 0.16372 0.16686 0.16771 0.17270 0.17582 0.17926 0.18175 0.18700 0.19427 0.19458 0.19783 0.20162 0.20250 0.21185 0.21371 0.21797 0.22024 0.22462 0.22554 0.23137 0.23541 0.23600 0.24165 0.24700 0.24753 0.25144 0.25241 0.25934 0.26505 0.26775 0.26968 0.27234 0.27845 0.28085 0.28865 0.29181 0.29406 0.30087 0.30460 0.31346 0.31519 0.31970 0.32381 0.32664 0.32839 0.33642 0.34426 0.34816 0.34903 0.35413 0.35812 0.36244 0.36871 0.37775 0.38113 0.38731 0.39039 0.39458 0.40232 0.40756 0.41393 0.42586 0.43369 0.44072 0.45001 0.46079 0.46808 0.47326 0.47993 0.48138 0.48487 0.49810 0.50325 0.50879 0.51254 0.52184 0.53854 0.54082 0.55125 0.55902 0.56664 0.56836 0.57256 0.57967 0.58948 0.60073 0.60313 0.61643 0.62295 0.63156 0.63426 0.64354 0.65081 0.65188 0.65597 0.66133 0.66819 0.67938 0.68208 0.68720 0.69164 0.69446 0.70578 0.71035 0.71484 0.71690 0.72159 0.72469 0.73433 0.74299 0.75178 0.75900 0.76607 0.77334 0.78985 0.79486 0.80863 0.82598 0.83110 0.84459 0.85133 0.86238 0.87119 0.88794 0.88976 0.89554 0.90447 0.91964 0.92999 0.94848 0.95079 0.96389 0.97324 0.97869 1.00181 1.01236 1.01907 1.02259 1.03611 1.03974 1.05014 1.06714 1.07903 1.08305 1.10364 1.11322 1.12840 1.14101 1.14672 1.15623 1.17171 1.19249 1.20377 1.21208 1.21708 1.24120 1.25351 1.27877 1.28079 1.29321 1.29872 1.31635 1.33048 1.33871 1.34448 1.37642 1.39769 1.40490 1.41522 1.42197 1.43804 1.45244 1.45600 1.46457 1.46860 1.47397 1.47791 1.49731 1.52067 1.53078 1.54146 1.55017 1.55255 1.56236 1.57245 1.57356 1.57796 1.58201 1.58446 1.58935 1.59146 1.60171 1.60845 1.61482 1.62198 1.63793 1.64325 1.64688 1.65809 1.66438 1.68229 1.68897 1.69444 1.70932 1.71367 1.71857 1.73622 1.74623 1.75532 1.77215 1.78296 1.78707 1.79334 1.79917 1.80933 1.82242 1.82938 1.83568 1.84623 1.85835 1.86979 1.88235 1.90731 1.90912 1.92667 1.94215 1.95103 1.96399 1.97603 1.98936 2.00626 2.01556 2.03775 2.04954 2.05584 2.06679 2.07720 2.10264 2.11738 2.12403 2.14188 2.14830 2.16425 2.17803 2.19044 2.20533 2.26697 2.27103 2.29686 2.30697 2.31912 2.33823 2.37064 2.38819 2.40522 2.42483 2.43969 2.44723 2.45501 2.46864 2.48167 2.49263 2.49976 2.50512 2.51831 2.51989 2.52621 2.52808 2.53219 2.53363 2.54620 2.56245 2.56544 2.56667 2.58097 2.59368 2.60271 2.61388 2.63046 2.63603 2.64308 2.65683 2.65857 2.66528 2.68210 2.68491 2.70236 2.70597 2.71516 2.75675 2.77574 2.78584 2.80005 2.81699 2.81961 2.83609 2.84366 2.85394 2.87007 2.89536 2.91327 2.92106 2.94750 2.96432 2.97583 2.98272 2.99092 3.00763 3.01247 3.04561 3.06964 3.07422 3.09290 3.10567 3.13732 3.14452 3.16396 3.17721 3.22256 3.24946 3.30724 3.33929 3.35683 3.37015 3.41566 3.43505 3.52762 3.60662 3.66056 3.68102 3.77835 3.79022 3.80312 3.80754 3.81198 3.81528 3.81896 3.83947 3.84451 3.85711 3.87323 3.97295 4.00056 4.02286 4.06734 4.12078 4.17329 4.19018 4.22504 4.32052 4.37767 4.42258 4.78698 5.02371 5.05029 5.05979 5.07513 5.09856 5.21586 5.25465 5.36519 5.46327 5.57889 5.72118 5.87970 7.21791 8.00394 13.98215 13.99048 14.05593 17.35955 17.38783 17.51071 23.70782 23.81798 23.86251 23.87223 23.92089 23.97538 23.97744 23.98179 23.98459 24.18593 35.52752 49.89561 49.90523 49.93290 50.02287 163.34525 189.20599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.447593 0.349183 -0.043554 -0.022012 -0.116957 -0.390693 -0.354997 -0.097782 -0.348760 -0.213123 -0.562406 -0.315158 -0.503956 0.958039 -0.728904 -0.568957 -0.307978 0.185346 0.184835 0.185949 0.350300 0.169920 0.160935 0.163081 0.163103 0.162742 0.164746 0.154913 0.153175 0.164569 0.200955 0.185805 0.190341 0.188224 0.198643 0.194790 0.193235 -0.00000 5.14823678e-01 2.61458729e+00 3.90358426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3086 6.6456 0.9922 6.8455 -99.4567 -117.8298 -126.4893 6.7352 13.4168 -2.8341 15.1353 -3.2379 -11.8974 6.7352 13.4168 -2.8341 23.0020 22.3861 29.3144 -1.4509 46.5744 -39.6204 2.4165 9.9026 14.5723 -8.5594 -5122.5441 -1449.2542 -1301.8754 7.9336 156.2812 51.0607 -24.5110 78.7631 -29.7729 -1295.0419 -1334.3648 -449.0793 20.4971 35.9077 7.5189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1488.6972295 1.515E-9 5.276E-5 12.2411683,-1.8561823,-10.384986,1.1276601,10.1243518,0.046931 C01 [X(C10H20N1O4P1S1)] -0.8244679 2.1341399 -1.4209819 0.000049875 -0.000035038 0.000049329 -0.000137056 0.000101695 -0.000104492 0.000018915 -0.000125966 0.000036241 -0.000062842 -0.000042530 0.000024066 0.000122927 0.000008948 -0.000076640 -0.000061193 0.000134825 0.000173686 0.000045965 -0.000099316 0.000098568 0.000057170 0.000078932 -0.000048588 -0.000042063 0.000012402 -0.000106391 0.000077277 -0.000030427 0.000111220 -0.000045516 -0.000024815 -0.000059369 -0.000018966 -0.000026899 0.000052711 0.000007387 -0.000054688 0.000013153 -0.000002486 0.000015023 -0.000027073 0.000108852 -0.000080285 -0.000177898 -0.000031331 0.000011174 0.000038109 -0.000022707 0.000031139 0.000087687 0.000012723 0.000006769 0.000018238 0.000008940 0.000024393 0.000010743 -0.000008589 0.000010697 -0.000001439 -0.000018756 0.000025074 -0.000053173 -0.000010682 0.000000673 0.000004671 0.000012592 0.000006590 -0.000016364 0.000017163 -0.000003388 0.000014599 0.000020465 -0.000009619 -0.000008627 0.000009375 0.000002829 0.000004442 -0.000013884 0.000012373 -0.000016515 0.000008202 -0.000006466 -0.000016394 -0.000016400 0.000003986 -0.000015264 0.000001510 0.000006853 0.000018844 -0.000077680 0.000066365 -0.000002047 0.000021357 0.000011524 -0.000013221 -0.000008406 0.000014961 -0.000020085 -0.000035967 -0.000019380 0.000001504 0.000004665 -0.000023658 -0.000008147 0.000008808 -0.000004266 0.000018134 0.000000355 -0.000000482 -0.000004221 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6573,-.6251,2.5312;-2.0346,-.4524,.6258;-1.1933,-1.4875,-.3604;2.9818,.4618,.388;-3.4563,-.9914,.0924;3.0658,-1.0763,-1.2678;-1.8949,1.0797,.0323;4.408,.7763,.2233;-2.0138,1.366,-1.4155;.1398,-1.44,-.7075;4.8646,1.3205,1.5637;4.5711,1.7663,-.9193;-2.2563,2.85,-1.6417;1.0024,-.5996,-.1022;2.4246,-.4689,-.42;.3957,-2.4316,-1.7869;-4.6863,-.3617,.543;4.9249,-.1574,-.0036;-2.8486,.7796,-1.803;-1.1073,1.0419,-1.9383;-1.2175,1.6598,.5157;5.9302,1.5578,1.516;4.7088,.5844,2.3556;4.3181,2.2334,1.8163;4.0296,2.6908,-.7;4.1973,1.3504,-1.8567;5.6299,2.0064,-1.0459;-3.1861,3.1722,-1.166;-1.4333,3.445,-1.2345;-2.3249,3.0549,-2.7132;.6604,.0453,.6941;-.2309,-2.1881,-2.6502;.0976,-3.4236,-1.4345;1.4392,-2.4465,-2.083;-4.7293,.6712,.1942;-5.4915,-.9415,.0975;-4.7581,-.4003,1.6316; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Propetamphos CONF158 water EM64L-G16RevC.01 105 C1[X(C10H20NO4PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6573,-.6251,2.5312;-2.0346,-.4524,.6258;-1.1933,-1.4875,-.3604;2.9818,.4618,.388;-3.4563,-.9914,.0924;3.0658,-1.0763,-1.2678;-1.8949,1.0797,.0323;4.408,.7763,.2233;-2.0138,1.366,-1.4155;.1398,-1.44,-.7075;4.8646,1.3205,1.5637;4.5711,1.7663,-.9193;-2.2563,2.85,-1.6417;1.0024,-.5996,-.1022;2.4246,-.4689,-.42;.3957,-2.4316,-1.7869;-4.6863,-.3617,.543;4.9249,-.1574,-.0036;-2.8486,.7796,-1.803;-1.1073,1.0419,-1.9383;-1.2175,1.6598,.5157;5.9302,1.5578,1.516;4.7088,.5844,2.3556;4.3181,2.2334,1.8163;4.0296,2.6908,-.7;4.1973,1.3504,-1.8567;5.6299,2.0064,-1.0459;-3.1861,3.1722,-1.166;-1.4333,3.445,-1.2345;-2.3249,3.0549,-2.7132;.6604,.0453,.6941;-.2309,-2.1881,-2.6502;.0976,-3.4236,-1.4345;1.4392,-2.4465,-2.083;-4.7293,.6712,.1942;-5.4915,-.9415,.0975;-4.7581,-.4003,1.6316; Optimization Propetamphos CONF158 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 16 17 17 17 2 3 5 7 10 8 15 17 15 9 21 11 12 18 13 19 20 14 16 22 23 24 25 26 27 28 29 30 15 31 32 33 34 35 36 37 1.95 1.6589 1.6113 1.649 1.3784 1.4697 1.3527 1.4535 1.2242 1.4807 1.0143 1.5169 1.5205 1.0911 1.5206 1.0913 1.0955 1.3478 1.4879 1.0928 1.0924 1.0936 1.0936 1.0915 1.0931 1.093 1.0942 1.0931 1.4632 1.0803 1.0942 1.0942 1.0848 1.091 1.0877 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 1 1 3 3 5 2 8 2 2 2 9 4 4 4 11 11 12 7 7 7 13 13 19 3 3 14 8 8 8 22 22 23 8 8 8 25 25 26 9 9 9 28 28 29 10 10 15 4 4 6 10 10 10 32 32 33 5 5 5 35 35 36 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 7 5 7 7 10 15 17 9 21 21 11 12 18 12 18 18 13 19 20 19 20 20 14 16 16 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 6 14 14 32 33 34 33 34 34 35 36 37 36 37 37 115.31 117.6826 114.6818 92.4023 108.833 105.4496 128.2234 118.6875 119.9374 121.6548 114.6059 114.1423 105.651 109.1246 107.4499 113.461 110.3751 110.4915 110.3017 107.7374 110.0597 110.4653 110.4743 107.7294 121.8243 109.0276 129.1469 109.4436 110.8513 110.6857 108.4792 108.4247 108.8931 110.2816 111.1329 109.513 108.9485 108.4892 108.4139 111.0135 110.8132 109.7997 108.5196 108.5449 108.0677 125.4652 120.046 114.4874 122.6379 109.3984 127.9636 109.0064 108.8841 111.8751 107.4541 109.7874 109.7246 110.1456 105.5717 110.4602 110.1505 110.4762 109.9302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 5 7 1 3 7 1 1 3 3 5 5 2 2 15 15 15 8 8 2 2 2 2 2 2 21 21 21 4 4 4 12 12 12 18 18 18 4 4 4 11 11 11 18 18 18 7 7 7 19 19 19 20 20 20 3 3 16 16 3 3 3 14 14 14 10 10 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 14 14 14 14 3 3 3 5 5 5 7 7 7 7 7 7 10 10 8 8 8 15 15 17 17 17 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 10 10 10 17 17 17 9 21 9 21 9 21 14 16 11 12 18 6 14 35 36 37 13 19 20 13 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 15 31 15 31 32 33 34 32 33 34 4 6 4 6 -73.4316 164.279 57.0605 64.3046 -175.3501 -65.0583 173.8163 29.6399 42.9832 -101.1931 -55.0769 160.7468 9.7992 -170.5537 -155.5744 82.0981 -37.7295 1.2792 -178.792 64.6846 -176.4242 -57.6304 163.3056 42.6594 -74.545 -52.3668 -173.0131 69.7825 178.8814 59.268 -61.6754 -61.614 178.7726 57.8292 63.0161 -56.5973 -177.5407 60.5595 -60.3699 179.8768 -56.9416 -177.8709 62.3758 178.4912 57.5618 -62.1915 -60.9772 59.6887 178.9958 58.0208 178.6867 -62.0062 177.1182 -62.2159 57.0912 -179.0305 1.4194 1.3996 -178.1504 59.5005 -57.4429 -178.8901 -120.8861 122.1705 0.7233 -179.6843 0.2396 -0.1123 179.8117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00103 0.00131 0.00157 0.00238 0.00309 0.00313 0.00317 0.00332 0.00476 0.00668 0.00843 0.01514 0.01888 0.01955 0.02900 0.03600 0.03713 0.04324 0.04357 0.04381 0.04415 0.04430 0.04458 0.04544 0.04969 0.05288 0.05522 0.05757 0.06809 0.07549 0.07676 0.08143 0.08306 0.08314 0.09625 0.10412 0.11888 0.12103 0.12163 0.12178 0.12319 0.12358 0.12426 0.12466 0.12549 0.13633 0.13647 0.13702 0.14361 0.14459 0.14552 0.14635 0.15227 0.16249 0.16488 0.16761 0.17692 0.17905 0.18826 0.18889 0.19069 0.19326 0.20873 0.22300 0.23044 0.25153 0.26346 0.27203 0.27774 0.28285 0.29247 0.29348 0.30965 0.31574 0.31793 0.32883 0.33232 0.33271 0.33326 0.33345 0.33478 0.33498 0.33590 0.33741 0.33761 0.34136 0.34145 0.34236 0.34315 0.34327 0.34701 0.34780 0.35343 0.36092 0.36656 0.36829 0.37766 0.38228 0.40718 0.45246 0.45732 0.53434 0.61355 0.75978 Angle between NR and scaled steps= 1.69 degrees. Angle between quadratic step and forces= 81.43 degrees. 1 2 3 4 0.07544710 0.00328713 0.00000458 0.00000000 0.00193572 0.00000212 0.00000095 0.00000095 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.68490 3.13479 3.04495 3.11622 2.60479 2.77736 2.55615 2.74665 2.31347 2.79807 1.91682 2.86660 2.87338 2.06188 2.87354 2.06229 2.07017 2.54701 2.81171 2.06502 2.06438 2.06654 2.06662 2.06268 2.06563 2.06548 2.06769 2.06559 2.76500 2.04140 2.06765 2.06767 2.05006 2.06172 2.05549 2.06295 2.01254 2.05395 2.00158 1.61272 1.89949 1.84044 2.23792 2.07149 2.09330 2.12328 2.00025 1.99216 1.84396 1.90458 1.87535 1.98027 1.92641 1.92844 1.92513 1.88037 1.92090 1.92798 1.92814 1.88023 2.12624 1.90289 2.25404 1.91015 1.93472 1.93183 1.89332 1.89237 1.90054 1.92478 1.93963 1.91136 1.90151 1.89349 1.89218 1.93755 1.93405 1.91637 1.89402 1.89447 1.88614 2.18978 2.09520 1.99818 2.14044 1.90936 2.23339 1.90252 1.90039 1.95259 1.87543 1.91615 1.91506 1.92240 1.84257 1.92789 1.92249 1.92817 1.91864 -1.28162 2.86721 0.99589 1.12233 -3.06044 -1.13548 3.03367 0.51731 0.75020 -1.76615 -0.96127 2.80556 0.17103 -2.97672 -2.71529 1.43288 -0.65850 0.02233 -3.12051 1.12896 -3.07918 -1.00584 2.85022 0.74455 -1.30106 -0.91397 -3.01965 1.21793 3.12207 1.03442 -1.07644 -1.07537 3.12017 1.00931 1.09984 -0.98781 -3.09867 1.05696 -1.05365 3.13944 -0.99382 -3.10443 1.08866 3.11526 1.00464 -1.08545 -1.06425 1.04176 3.12407 1.01265 3.11867 -1.08221 3.09130 -1.08587 0.99643 -3.12467 0.02477 0.02443 -3.10931 1.03848 -1.00257 -3.12222 -2.10986 2.13228 0.01262 -3.13608 0.00418 -0.00196 3.13831 0.00006 -0.00003 -0.00011 -0.00003 -0.00005 0.00005 -0.00005 0.00004 -0.00022 0.00008 -0.00002 -0.00007 -0.00006 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00006 0.00001 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00011 -0.00000 0.00006 0.00006 0.00002 -0.00003 -0.00028 -0.00006 -0.00015 0.00005 0.00002 -0.00006 -0.00002 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00012 -0.00003 0.00015 0.00000 -0.00002 0.00004 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00008 -0.00009 0.00001 -0.00006 -0.00001 0.00008 -0.00001 0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 0.00005 0.00006 0.00002 -0.00007 -0.00003 -0.00001 -0.00002 0.00006 0.00006 0.00000 -0.00000 0.00006 0.00007 0.00007 0.00004 0.00002 0.00004 -0.00004 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00011 0.00002 0.00009 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 0.00040 0.00026 -0.00027 -0.00055 0.00082 0.00039 0.00008 0.00027 -0.00047 0.00020 0.00009 -0.00032 -0.00027 -0.00013 -0.00017 -0.00006 -0.00007 -0.00017 -0.00023 -0.00004 -0.00003 0.00002 -0.00007 0.00010 0.00000 -0.00004 -0.00003 -0.00004 0.00009 0.00015 0.00107 -0.00111 -0.00000 -0.00002 -0.00003 -0.00005 -0.00103 -0.00073 -0.00060 0.00091 0.00124 0.00070 -0.00359 -0.00029 -0.00037 0.00181 0.00028 0.00013 0.00053 -0.00103 0.00047 0.00086 -0.00089 0.00007 -0.00018 0.00003 0.00018 0.00009 -0.00026 0.00016 -0.00112 0.00051 0.00061 -0.00017 -0.00019 0.00078 -0.00016 -0.00019 -0.00010 0.00036 -0.00054 0.00028 0.00012 -0.00010 -0.00012 0.00004 0.00001 0.00012 -0.00004 -0.00006 -0.00009 -0.00062 -0.00078 0.00140 0.00033 0.00040 -0.00072 0.00007 0.00003 0.00057 -0.00014 -0.00481 0.00425 -0.00039 0.00005 0.00008 -0.00000 0.00021 0.00003 -0.04116 -0.04049 -0.04175 -0.01625 -0.01716 -0.01547 0.00955 0.00585 0.01037 0.00667 0.00870 0.00500 0.05573 0.05670 0.00195 0.00118 0.00141 0.00786 0.01363 0.00513 0.00495 0.00507 -0.00339 -0.00342 -0.00372 0.00034 0.00031 0.00001 0.00128 0.00170 0.00143 0.00085 0.00127 0.00099 0.00088 0.00130 0.00103 0.00083 0.00080 0.00110 0.00033 0.00030 0.00060 0.00081 0.00078 0.00109 -0.00110 -0.00111 -0.00113 -0.00112 -0.00113 -0.00115 -0.00103 -0.00104 -0.00106 0.01449 0.01424 0.01331 0.01305 0.10533 0.10543 0.09970 0.10638 0.10649 0.10076 0.04997 0.05615 0.05021 0.05638 0.00040 0.00026 -0.00027 -0.00055 0.00082 0.00039 0.00008 0.00027 -0.00047 0.00020 0.00009 -0.00032 -0.00027 -0.00013 -0.00017 -0.00006 -0.00007 -0.00017 -0.00023 -0.00004 -0.00003 0.00002 -0.00007 0.00010 0.00000 -0.00004 -0.00003 -0.00004 0.00009 0.00015 0.00107 -0.00111 -0.00000 -0.00002 -0.00003 -0.00005 -0.00103 -0.00073 -0.00060 0.00091 0.00124 0.00070 -0.00359 -0.00029 -0.00037 0.00181 0.00028 0.00013 0.00053 -0.00104 0.00047 0.00086 -0.00089 0.00007 -0.00018 0.00003 0.00018 0.00009 -0.00026 0.00016 -0.00112 0.00051 0.00061 -0.00017 -0.00019 0.00078 -0.00016 -0.00019 -0.00010 0.00036 -0.00054 0.00028 0.00012 -0.00010 -0.00012 0.00004 0.00001 0.00012 -0.00004 -0.00006 -0.00009 -0.00062 -0.00078 0.00140 0.00032 0.00040 -0.00073 0.00007 0.00003 0.00057 -0.00014 -0.00481 0.00425 -0.00039 0.00005 0.00008 -0.00000 0.00021 0.00003 -0.04116 -0.04049 -0.04175 -0.01625 -0.01716 -0.01547 0.00955 0.00585 0.01038 0.00667 0.00870 0.00500 0.05573 0.05670 0.00195 0.00118 0.00141 0.00785 0.01363 0.00513 0.00495 0.00507 -0.00339 -0.00342 -0.00372 0.00034 0.00031 0.00001 0.00128 0.00170 0.00143 0.00085 0.00127 0.00099 0.00088 0.00130 0.00103 0.00083 0.00080 0.00110 0.00033 0.00030 0.00060 0.00081 0.00078 0.00109 -0.00110 -0.00111 -0.00113 -0.00112 -0.00113 -0.00115 -0.00103 -0.00104 -0.00106 0.01449 0.01423 0.01331 0.01305 0.10533 0.10544 0.09970 0.10638 0.10649 0.10076 0.04997 0.05614 0.05021 0.05638 3.68530 3.13505 3.04468 3.11567 2.60560 2.77775 2.55623 2.74692 2.31301 2.79828 1.91691 2.86628 2.87311 2.06176 2.87337 2.06223 2.07011 2.54683 2.81148 2.06498 2.06434 2.06656 2.06655 2.06278 2.06563 2.06545 2.06766 2.06555 2.76508 2.04155 2.06872 2.06656 2.05006 2.06170 2.05546 2.06290 2.01151 2.05322 2.00097 1.61363 1.90073 1.84114 2.23433 2.07119 2.09293 2.12508 2.00053 1.99229 1.84449 1.90355 1.87582 1.98113 1.92552 1.92851 1.92495 1.88040 1.92108 1.92808 1.92788 1.88039 2.12511 1.90340 2.25465 1.90999 1.93453 1.93261 1.89316 1.89218 1.90045 1.92513 1.93910 1.91165 1.90163 1.89339 1.89206 1.93759 1.93407 1.91649 1.89399 1.89441 1.88605 2.18916 2.09442 1.99958 2.14076 1.90976 2.23266 1.90259 1.90041 1.95316 1.87529 1.91134 1.91931 1.92201 1.84263 1.92798 1.92249 1.92838 1.91868 -1.32279 2.82672 0.95414 1.10608 -3.07759 -1.15095 3.04321 0.52316 0.76057 -1.75948 -0.95258 2.81056 0.22676 -2.92002 -2.71333 1.43407 -0.65709 0.03018 -3.10687 1.13409 -3.07423 -1.00077 2.84683 0.74113 -1.30478 -0.91363 -3.01933 1.21794 3.12335 1.03612 -1.07501 -1.07452 3.12144 1.01030 1.10072 -0.98651 -3.09764 1.05780 -1.05285 3.14055 -0.99348 -3.10413 1.08927 3.11607 1.00542 -1.08436 -1.06535 1.04066 3.12294 1.01154 3.11755 -1.08336 3.09027 -1.08691 0.99537 -3.11018 0.03901 0.03773 -3.09626 1.14381 -0.89713 -3.02252 -2.00348 2.23877 0.11338 -3.08611 0.06033 0.04825 -3.08850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000047 0.273265 0.075623 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.727581e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 527 A 510 A 510 800 527 75 75 1596.1395309776 37 37 37 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 -0.0382581686 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.949964 0.000000 3.052860 1.658860 0.000000 5.224611 5.104601 4.668148 0.000000 3.052554 1.611317 2.360559 6.606719 0.000000 6.078114 5.476215 4.374028 2.261562 6.662927 0.000000 3.034329 1.649031 2.690209 4.928558 2.594476 5.563022 0.000000 6.639205 6.571086 6.069618 1.469713 8.061603 2.730804 6.313093 0.000000 4.434882 2.733952 3.151085 5.387596 3.148387 5.638153 1.480676 6.653767 0.000000 3.792456 2.735198 1.378394 3.590838 3.711218 3.001224 3.322157 4.898570 3.607415 0.000000 6.874352 7.184775 6.948679 2.379934 8.760485 4.122785 6.934915 1.516941 7.495919 5.924648 0.000000 7.511194 7.137610 6.642886 2.436466 8.547960 3.235436 6.571614 1.520528 6.615664 5.473721 2.539628 0.000000 5.463381 4.012149 4.646110 6.104218 4.382229 6.624279 2.463141 7.224390 1.520612 5.001924 7.957438 6.950561 0.000000 3.742917 3.126482 2.382416 2.298969 4.480067 2.417329 3.351477 3.687497 3.832175 1.347818 4.623677 4.359013 4.988906 0.000000 5.039469 4.580252 3.759036 1.352655 5.926269 1.224238 4.610983 2.428652 4.904835 2.499188 3.618031 3.138929 5.866803 1.463174 0.000000 5.111160 3.955332 2.334754 4.448663 4.521415 3.039053 4.570085 5.516420 4.512780 1.487892 6.728715 5.984113 5.911827 2.561739 3.136445 0.000000 3.632684 2.654519 3.779497 7.713750 1.453467 7.992755 3.182810 9.170788 3.736755 5.100787 9.751388 9.610709 4.581809 5.730059 7.176613 5.961477 0.000000 7.068932 6.994121 6.271248 2.076611 8.423122 2.428748 6.931174 1.091102 7.242865 5.003727 2.155025 2.159646 7.955986 3.948602 2.553771 5.372724 9.628862 0.000000 4.709238 2.842452 3.156056 6.236567 2.664223 6.221753 2.089965 7.534163 1.091318 3.880372 8.433206 7.536985 2.159554 4.429933 5.592655 4.564713 3.191148 8.033804 0.000000 4.801852 3.109317 2.982484 4.740147 3.711595 4.727673 2.122553 5.929710 1.095489 3.038131 6.928506 5.814409 2.162804 3.242891 4.130634 3.787708 4.575626 6.447345 1.766126 0.000000 3.078365 2.267398 3.267030 4.368767 3.495720 5.386466 1.014335 5.702012 2.109466 3.598266 6.181048 5.964819 2.673986 3.227174 4.321148 4.964246 4.014849 6.426612 2.968369 2.533007 0.000000 7.960284 8.262628 7.971099 3.341604 9.830112 4.784658 7.978829 2.144490 8.469773 6.889044 1.092763 2.796649 8.869061 5.617508 4.488283 7.579950 10.832361 2.502354 9.417421 7.856498 7.218116 0.000000 6.482381 7.038477 6.819352 2.620857 8.618224 4.311187 7.017949 2.161987 7.747592 5.861392 1.092420 3.484365 8.344146 4.602200 3.745776 6.697738 9.614957 2.482528 8.628180 7.243880 6.297882 1.773206 0.000000 6.662484 6.999158 6.997079 2.639004 8.591472 4.694109 6.566225 2.160780 7.161710 6.109180 1.093568 2.786693 7.453972 4.764580 3.986134 7.080377 9.457011 3.065358 8.159326 6.704640 5.715287 1.773529 1.778462 0.000000 7.333327 6.957923 6.697207 2.692574 8.380082 3.929720 6.183194 2.158887 6.228125 5.674012 2.774717 1.093608 6.358097 4.510931 3.555043 6.373864 9.318251 3.065712 7.223499 5.535357 5.483970 3.131574 3.772972 2.573793 0.000000 7.578466 6.946227 6.273080 2.702887 8.237773 2.741590 6.384105 2.167988 6.226755 5.056730 3.484929 1.091522 6.629082 4.133822 2.918306 5.362948 9.359929 2.497309 7.069182 5.314199 5.919864 3.797498 4.311830 3.779587 1.778378 0.000000 8.533779 8.221071 7.696371 3.384448 9.635483 4.015920 7.657973 2.148759 7.679376 6.491068 2.804700 1.093084 7.953598 5.394118 4.097959 6.902388 10.703132 2.503124 8.600191 6.864166 7.031858 2.618248 3.800200 3.156736 1.774542 1.772011 0.000000 5.515934 4.204099 5.131592 6.914080 4.357994 7.559546 2.735244 8.083385 2.167695 5.704819 8.700181 7.887473 1.093008 5.735982 6.730134 6.679600 4.202295 8.844530 2.498884 3.075119 2.998443 9.638811 9.023755 8.129532 7.246801 7.636195 8.893621 0.000000 5.549451 4.360331 5.015131 5.570009 5.053234 6.378504 2.722583 6.585412 2.166069 5.159093 7.211517 6.242614 1.094173 4.855242 5.555694 6.179375 5.313419 7.410711 3.070970 2.525211 2.509333 8.083795 7.667939 6.622249 5.540575 6.039726 7.210699 1.775278 0.000000 6.441416 4.851292 5.239288 6.671075 5.052142 6.943792 3.409437 7.690736 2.152459 5.504786 8.543333 7.241148 1.093062 5.589604 6.343065 6.193644 5.277516 8.379770 2.505979 2.476975 3.687619 9.395474 9.014982 8.082195 6.675781 6.795503 8.195063 1.774658 1.770270 0.000000 3.032523 2.741414 2.626311 2.378289 4.287651 3.300441 2.835044 3.847177 3.653214 2.107512 4.478529 4.567109 4.672242 1.080263 2.148988 3.515755 5.364256 4.325950 4.368898 3.323771 2.482949 5.543812 4.409161 4.407537 4.504891 4.551890 5.618738 5.294620 4.434072 5.438721 0.000000 5.596834 4.122939 2.580806 5.155067 4.399662 3.743703 4.543540 6.210038 4.163526 2.114564 7.485366 6.456996 5.522884 3.246021 3.870571 1.094155 5.777821 6.140885 4.046840 3.421638 5.079636 8.327564 7.559467 7.758466 6.764549 5.723633 7.383581 6.298336 5.931438 5.646055 4.119106 0.000000 5.161133 4.197484 2.562895 5.170794 4.569080 3.787852 5.138234 6.242417 5.234386 2.113016 7.363381 6.871190 6.703914 3.250928 3.895449 1.094165 6.014232 6.001550 5.146071 4.652544 5.601197 8.218215 7.189699 7.770647 7.306618 6.306957 7.761676 7.372873 7.039992 7.033839 4.108630 1.764240 0.000000 5.847810 4.835465 3.288961 4.116362 5.551163 2.277694 5.293909 4.951767 5.186924 2.143248 6.262741 5.376920 6.473434 2.743282 2.765450 1.084844 6.983139 4.659852 5.373166 4.321403 5.538363 7.011192 6.291116 6.737613 5.917380 4.698447 6.202170 7.335167 6.609200 6.695642 3.811591 1.782618 1.781940 0.000000 4.071712 2.951316 4.179813 7.716410 2.096466 8.121235 2.868281 9.137974 3.232368 5.383192 9.712842 9.430634 3.772755 5.878332 7.270194 6.310070 1.091015 9.691704 2.745465 4.219486 3.662399 10.777668 9.682817 9.323530 9.033138 9.184347 10.518310 3.238283 4.538623 4.462753 5.448898 6.041662 6.535918 7.277093 0.000000 4.552301 3.531063 4.356846 8.593643 2.035802 8.666527 4.126159 10.048224 4.439440 5.710354 10.701110 10.470041 5.278933 6.505901 7.947057 6.358412 1.087716 10.446325 3.682242 5.224905 5.020772 11.777651 10.558065 10.452904 10.221614 10.146166 11.562171 4.881970 6.122492 5.822248 6.259013 6.064444 6.304344 7.419821 1.786353 0.000000 3.236431 2.903788 4.225891 7.886504 2.100852 8.371215 3.598140 9.348064 4.465092 5.526535 9.775579 9.911420 5.247768 6.019080 7.470336 6.509534 1.091664 9.823137 4.103091 5.305985 4.245606 10.866811 9.545479 9.452480 9.602952 9.769026 10.994277 4.802171 5.835768 6.061117 5.517063 6.482783 6.489903 7.509499 1.793133 1.784483 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8546,-1.3957,-2.0217;2.1148,-.3987,-.3663;1.3429,-1.0196,.9643;-2.9769,-.0775,-.5335;3.5582,-.4907,.344;-2.9757,-.7808,1.616;1.7795,1.2123,-.4728;-4.4354,.1036,-.5159;1.7937,2.0895,.72;-.0032,-.9916,1.2597;-4.8807,-.0213,-1.9606;-4.7624,1.453,.1039;1.8615,3.5495,.3005;-.9207,-.5911,.3573;-2.3629,-.5112,.591;-.2033,-1.4641,2.6563;4.7333,.0356,-.3304;-4.8582,-.7044,.0832;2.6669,1.8234,1.318;.9029,1.9074,1.3311;1.068,1.4515,-1.1551;-5.9669,.0845,-2.0169;-4.6061,-.9966,-2.3692;-4.425,.7607,-2.5743;-4.3145,2.2588,-.4843;-4.393,1.5151,1.1291;-5.8461,1.5952,.1181;2.7734,3.7523,-.267;1,3.8164,-.319;1.8536,4.19,1.1862;-.6115,-.3022,-.6367;.3489,-.8089,3.3367;.2184,-2.469,2.7541;-1.2525,-1.4789,2.9316;4.646,1.1166,-.4487;5.5735,-.2039,.3176;4.8634,-.4456,-1.3016; 0.5666541 0.1855403 0.1822967 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= 510 RedAO= T EigKep= 2.17D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 526 526 526 526 526 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1488.69722953899 -1488.69722953901 -0.000000000029 -1488.69722954 2 1.484465946564e+03 -6.701116003766e+03 2.131837231195e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324055094 LenY= 11323776838 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11468 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8563380479. 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= 130305 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 1.70D+02 7.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 3.56D+01 1.39D+00. 111 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.96D-01 4.69D-02. 111 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.60D-03 4.36D-03. 111 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 5.75D-06 1.65D-04. 89 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.81D-09 5.28D-06. 32 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.28D-11 2.30D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.62D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 679 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.165 -8.613 237.637 10.314 2.599 267.443 279.483 -7.980 237.164 14.807 4.181 280.871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18413.700S 2024-09-24T04:46:09.000 -88.81493 -77.20209 -19.18157 -19.16743 -19.16513 -19.11638 -14.33266 -10.31407 -10.27572 -10.23057 -10.22463 -10.20571 -10.18148 -10.16945 -10.15838 -10.15707 -10.15644 -7.90295 -6.68356 -5.86746 -5.85962 -5.85934 -4.84635 -4.84540 -4.84321 -1.10767 -1.10340 -1.05751 -1.02259 -0.92446 -0.82167 -0.79657 -0.76914 -0.73543 -0.72479 -0.70804 -0.69179 -0.65479 -0.62670 -0.62321 -0.57350 -0.55885 -0.53280 -0.52366 -0.51063 -0.48944 -0.47922 -0.47686 -0.46707 -0.46049 -0.45736 -0.44965 -0.44253 -0.42874 -0.42004 -0.41277 -0.39809 -0.39562 -0.39188 -0.39018 -0.38620 -0.37578 -0.37205 -0.36640 -0.35940 -0.35521 -0.35357 -0.33743 -0.32552 -0.31071 -0.29305 -0.28381 -0.26704 -0.25547 -0.25194 -0.05134 -0.00226 0.01167 0.01481 0.01893 0.02181 0.02328 0.02943 0.03538 0.03663 0.03983 0.04509 0.04617 0.05060 0.05580 0.05968 0.06302 0.06497 0.06882 0.07247 0.07553 0.07703 0.07922 0.08145 0.08295 0.08837 0.09335 0.09949 0.10015 0.10340 0.10798 0.11069 0.11435 0.11616 0.11886 0.12496 0.12635 0.13231 0.13563 0.13837 0.14215 0.15002 0.15221 0.15813 0.16194 0.16372 0.16686 0.16771 0.17270 0.17582 0.17926 0.18175 0.18700 0.19427 0.19458 0.19783 0.20162 0.20250 0.21185 0.21371 0.21797 0.22024 0.22462 0.22554 0.23137 0.23541 0.23600 0.24165 0.24700 0.24753 0.25144 0.25241 0.25934 0.26505 0.26775 0.26968 0.27234 0.27845 0.28085 0.28865 0.29181 0.29406 0.30087 0.30460 0.31346 0.31519 0.31970 0.32381 0.32664 0.32839 0.33642 0.34426 0.34816 0.34903 0.35413 0.35812 0.36244 0.36871 0.37775 0.38113 0.38731 0.39039 0.39458 0.40232 0.40756 0.41393 0.42586 0.43369 0.44072 0.45001 0.46079 0.46808 0.47326 0.47993 0.48138 0.48487 0.49810 0.50325 0.50879 0.51254 0.52184 0.53854 0.54082 0.55125 0.55902 0.56664 0.56836 0.57256 0.57967 0.58948 0.60073 0.60313 0.61643 0.62295 0.63156 0.63426 0.64354 0.65081 0.65188 0.65597 0.66133 0.66819 0.67938 0.68208 0.68720 0.69164 0.69446 0.70578 0.71035 0.71484 0.71690 0.72159 0.72469 0.73433 0.74299 0.75178 0.75900 0.76607 0.77334 0.78985 0.79486 0.80863 0.82598 0.83110 0.84459 0.85133 0.86238 0.87119 0.88794 0.88976 0.89554 0.90447 0.91964 0.92999 0.94848 0.95079 0.96389 0.97324 0.97869 1.00181 1.01236 1.01907 1.02259 1.03611 1.03974 1.05014 1.06714 1.07903 1.08305 1.10364 1.11322 1.12840 1.14101 1.14672 1.15623 1.17171 1.19249 1.20377 1.21208 1.21708 1.24120 1.25351 1.27877 1.28079 1.29321 1.29872 1.31635 1.33048 1.33871 1.34448 1.37642 1.39769 1.40490 1.41522 1.42197 1.43804 1.45244 1.45600 1.46457 1.46860 1.47397 1.47791 1.49731 1.52067 1.53078 1.54146 1.55017 1.55255 1.56236 1.57245 1.57356 1.57796 1.58201 1.58446 1.58935 1.59146 1.60171 1.60845 1.61482 1.62198 1.63793 1.64325 1.64688 1.65809 1.66438 1.68229 1.68897 1.69444 1.70932 1.71367 1.71857 1.73622 1.74623 1.75532 1.77215 1.78296 1.78707 1.79334 1.79917 1.80933 1.82242 1.82938 1.83568 1.84623 1.85835 1.86979 1.88235 1.90731 1.90912 1.92667 1.94215 1.95103 1.96399 1.97603 1.98936 2.00626 2.01556 2.03775 2.04954 2.05584 2.06679 2.07720 2.10264 2.11738 2.12403 2.14188 2.14830 2.16425 2.17803 2.19044 2.20533 2.26697 2.27103 2.29686 2.30697 2.31912 2.33823 2.37064 2.38819 2.40522 2.42483 2.43969 2.44723 2.45501 2.46864 2.48167 2.49263 2.49976 2.50512 2.51831 2.51989 2.52621 2.52808 2.53219 2.53363 2.54620 2.56245 2.56544 2.56667 2.58097 2.59368 2.60271 2.61388 2.63046 2.63603 2.64308 2.65683 2.65857 2.66528 2.68210 2.68491 2.70236 2.70597 2.71516 2.75675 2.77574 2.78584 2.80005 2.81699 2.81961 2.83609 2.84366 2.85394 2.87007 2.89536 2.91327 2.92106 2.94750 2.96432 2.97583 2.98272 2.99092 3.00763 3.01247 3.04561 3.06964 3.07422 3.09290 3.10567 3.13732 3.14452 3.16396 3.17721 3.22256 3.24946 3.30724 3.33929 3.35683 3.37015 3.41566 3.43505 3.52762 3.60662 3.66056 3.68102 3.77835 3.79022 3.80312 3.80754 3.81198 3.81528 3.81896 3.83947 3.84451 3.85711 3.87323 3.97295 4.00056 4.02286 4.06734 4.12078 4.17329 4.19018 4.22504 4.32052 4.37767 4.42258 4.78698 5.02371 5.05029 5.05979 5.07513 5.09856 5.21586 5.25465 5.36519 5.46327 5.57889 5.72118 5.87970 7.21791 8.00394 13.98215 13.99048 14.05593 17.35955 17.38783 17.51071 23.70782 23.81798 23.86251 23.87223 23.92089 23.97538 23.97744 23.98179 23.98459 24.18593 35.52752 49.89561 49.90523 49.93290 50.02287 163.34525 189.20599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.447593 0.349183 -0.043554 -0.022012 -0.116957 -0.390693 -0.354997 -0.097782 -0.348760 -0.213123 -0.562406 -0.315158 -0.503956 0.958039 -0.728904 -0.568957 -0.307978 0.185346 0.184835 0.185949 0.350300 0.169920 0.160935 0.163081 0.163103 0.162742 0.164746 0.154913 0.153175 0.164569 0.200955 0.185805 0.190341 0.188224 0.198643 0.194790 0.193235 -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 S P O O O O N C C C C C C C C C C -0.447593 0.349183 -0.043554 -0.022012 -0.116957 -0.390693 -0.004697 0.087564 0.022025 -0.213123 -0.068470 0.175433 -0.031299 1.158995 -0.728904 -0.004587 0.278689 -0.00000 5.14823683e-01 2.61458728e+00 3.90358433e-01 2.91165036e+02 -8.61286026e+00 2.37637365e+02 1.03138832e+01 2.59906084e+00 2.67442521e+02 -7.1741 0.0018 0.0020 0.0021 7.9466 13.5474 14.3088 26.2613 33.5264 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 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2772 24.7028 33.4012 52.6092 54.0432 57.1386 67.1981 80.9814 91.3294 106.5530 107.4444 132.1080 146.6309 180.9707 201.8781 225.5077 238.0549 251.8089 261.2557 276.7587 281.6486 295.8138 299.0525 331.6162 385.8710 413.0757 422.9020 428.3378 471.5406 498.1443 510.1438 532.8522 540.1227 638.8833 710.2016 759.5312 772.6961 778.6410 814.8970 825.1689 861.1230 871.0505 894.4871 913.6627 947.9279 958.7760 976.8200 991.7393 1043.9000 1052.6366 1058.4206 1071.4153 1113.8233 1121.7332 1143.5151 1148.1729 1161.9056 1171.0085 1192.4760 1198.3691 1229.1134 1304.4091 1362.7122 1368.7059 1379.1363 1385.0681 1402.7747 1408.7182 1410.9224 1416.4662 1434.0884 1449.7468 1460.5231 1468.2974 1470.2426 1472.3786 1476.2741 1476.6870 1477.3231 1477.9018 1478.5265 1489.6658 1504.2108 1632.5281 1682.6476 3025.4330 3027.5115 3030.8014 3034.6746 3038.5716 3046.2302 3079.7915 3082.6692 3090.1611 3099.1276 3101.4518 3104.7764 3108.1325 3109.8699 3113.9802 3127.0878 3159.7098 3183.4824 3219.7996 3560.5665 3.8516 4.0468 2.5170 2.8372 2.9722 3.6067 2.9139 1.9197 2.2555 1.6323 1.9973 2.2836 4.6117 3.8210 4.6968 1.0289 3.2805 2.0763 2.0502 3.2852 1.7433 3.5573 2.9591 3.3348 3.0135 4.2319 5.4435 4.5339 3.4605 3.9132 4.9678 1.5261 1.9604 8.9451 6.5129 4.4625 8.2290 6.4277 1.3154 3.3735 1.8838 1.6618 4.3965 2.8573 1.2605 1.3573 2.9510 5.4717 8.5743 2.0384 1.5617 3.4345 2.0472 2.1332 1.9926 1.5479 2.0221 1.2580 1.3234 2.0031 4.7071 1.1496 1.3452 1.1827 1.2233 1.2650 1.3608 1.2407 1.2580 1.4623 1.2779 1.1733 1.0405 1.0503 1.0476 1.1283 1.0397 1.0424 1.0547 1.0437 1.0489 1.0538 1.0828 8.2741 8.2491 1.0649 1.0383 1.0351 1.0360 1.0411 1.0301 1.0882 1.0982 1.1002 1.1030 1.1003 1.1038 1.1026 1.1002 1.1022 1.1088 1.1062 1.0977 1.0898 1.0757 0.0003 0.0015 0.0017 0.0046 0.0051 0.0069 0.0078 0.0074 0.0111 0.0109 0.0136 0.0235 0.0584 0.0737 0.1128 0.0308 0.1095 0.0776 0.0824 0.1483 0.0815 0.1834 0.1559 0.2161 0.2644 0.4254 0.5736 0.4901 0.4533 0.5721 0.7617 0.2553 0.3370 2.1512 1.9355 1.5168 2.8948 2.2960 0.5146 1.3534 0.8230 0.7429 2.0725 1.4053 0.6674 0.7351 1.6590 3.1708 5.5051 1.3307 1.0308 2.3229 1.4964 1.5815 1.5351 1.2023 1.6084 1.0163 1.1088 1.6949 4.1898 1.1524 1.4718 1.3055 1.3708 1.4298 1.5777 1.4506 1.4755 1.7287 1.5484 1.4529 1.3077 1.3341 1.3342 1.4412 1.3351 1.3393 1.3562 1.3432 1.3509 1.3779 1.4435 12.9925 13.7607 5.7427 5.6074 5.6022 5.6211 5.6632 5.6318 6.0816 6.1490 6.1901 6.2418 6.2358 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Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H20NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Propetamphos CONF158 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 527 A 510 A 510 800 527 75 75 1596.1395309776 37 37 37 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 -0.0382581686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.949964 0.000000 3.052860 1.658860 0.000000 5.224611 5.104601 4.668148 0.000000 3.052554 1.611317 2.360559 6.606719 0.000000 6.078114 5.476215 4.374028 2.261562 6.662927 0.000000 3.034329 1.649031 2.690209 4.928558 2.594476 5.563022 0.000000 6.639205 6.571086 6.069618 1.469713 8.061603 2.730804 6.313093 0.000000 4.434882 2.733952 3.151085 5.387596 3.148387 5.638153 1.480676 6.653767 0.000000 3.792456 2.735198 1.378394 3.590838 3.711218 3.001224 3.322157 4.898570 3.607415 0.000000 6.874352 7.184775 6.948679 2.379934 8.760485 4.122785 6.934915 1.516941 7.495919 5.924648 0.000000 7.511194 7.137610 6.642886 2.436466 8.547960 3.235436 6.571614 1.520528 6.615664 5.473721 2.539628 0.000000 5.463381 4.012149 4.646110 6.104218 4.382229 6.624279 2.463141 7.224390 1.520612 5.001924 7.957438 6.950561 0.000000 3.742917 3.126482 2.382416 2.298969 4.480067 2.417329 3.351477 3.687497 3.832175 1.347818 4.623677 4.359013 4.988906 0.000000 5.039469 4.580252 3.759036 1.352655 5.926269 1.224238 4.610983 2.428652 4.904835 2.499188 3.618031 3.138929 5.866803 1.463174 0.000000 5.111160 3.955332 2.334754 4.448663 4.521415 3.039053 4.570085 5.516420 4.512780 1.487892 6.728715 5.984113 5.911827 2.561739 3.136445 0.000000 3.632684 2.654519 3.779497 7.713750 1.453467 7.992755 3.182810 9.170788 3.736755 5.100787 9.751388 9.610709 4.581809 5.730059 7.176613 5.961477 0.000000 7.068932 6.994121 6.271248 2.076611 8.423122 2.428748 6.931174 1.091102 7.242865 5.003727 2.155025 2.159646 7.955986 3.948602 2.553771 5.372724 9.628862 0.000000 4.709238 2.842452 3.156056 6.236567 2.664223 6.221753 2.089965 7.534163 1.091318 3.880372 8.433206 7.536985 2.159554 4.429933 5.592655 4.564713 3.191148 8.033804 0.000000 4.801852 3.109317 2.982484 4.740147 3.711595 4.727673 2.122553 5.929710 1.095489 3.038131 6.928506 5.814409 2.162804 3.242891 4.130634 3.787708 4.575626 6.447345 1.766126 0.000000 3.078365 2.267398 3.267030 4.368767 3.495720 5.386466 1.014335 5.702012 2.109466 3.598266 6.181048 5.964819 2.673986 3.227174 4.321148 4.964246 4.014849 6.426612 2.968369 2.533007 0.000000 7.960284 8.262628 7.971099 3.341604 9.830112 4.784658 7.978829 2.144490 8.469773 6.889044 1.092763 2.796649 8.869061 5.617508 4.488283 7.579950 10.832361 2.502354 9.417421 7.856498 7.218116 0.000000 6.482381 7.038477 6.819352 2.620857 8.618224 4.311187 7.017949 2.161987 7.747592 5.861392 1.092420 3.484365 8.344146 4.602200 3.745776 6.697738 9.614957 2.482528 8.628180 7.243880 6.297882 1.773206 0.000000 6.662484 6.999158 6.997079 2.639004 8.591472 4.694109 6.566225 2.160780 7.161710 6.109180 1.093568 2.786693 7.453972 4.764580 3.986134 7.080377 9.457011 3.065358 8.159326 6.704640 5.715287 1.773529 1.778462 0.000000 7.333327 6.957923 6.697207 2.692574 8.380082 3.929720 6.183194 2.158887 6.228125 5.674012 2.774717 1.093608 6.358097 4.510931 3.555043 6.373864 9.318251 3.065712 7.223499 5.535357 5.483970 3.131574 3.772972 2.573793 0.000000 7.578466 6.946227 6.273080 2.702887 8.237773 2.741590 6.384105 2.167988 6.226755 5.056730 3.484929 1.091522 6.629082 4.133822 2.918306 5.362948 9.359929 2.497309 7.069182 5.314199 5.919864 3.797498 4.311830 3.779587 1.778378 0.000000 8.533779 8.221071 7.696371 3.384448 9.635483 4.015920 7.657973 2.148759 7.679376 6.491068 2.804700 1.093084 7.953598 5.394118 4.097959 6.902388 10.703132 2.503124 8.600191 6.864166 7.031858 2.618248 3.800200 3.156736 1.774542 1.772011 0.000000 5.515934 4.204099 5.131592 6.914080 4.357994 7.559546 2.735244 8.083385 2.167695 5.704819 8.700181 7.887473 1.093008 5.735982 6.730134 6.679600 4.202295 8.844530 2.498884 3.075119 2.998443 9.638811 9.023755 8.129532 7.246801 7.636195 8.893621 0.000000 5.549451 4.360331 5.015131 5.570009 5.053234 6.378504 2.722583 6.585412 2.166069 5.159093 7.211517 6.242614 1.094173 4.855242 5.555694 6.179375 5.313419 7.410711 3.070970 2.525211 2.509333 8.083795 7.667939 6.622249 5.540575 6.039726 7.210699 1.775278 0.000000 6.441416 4.851292 5.239288 6.671075 5.052142 6.943792 3.409437 7.690736 2.152459 5.504786 8.543333 7.241148 1.093062 5.589604 6.343065 6.193644 5.277516 8.379770 2.505979 2.476975 3.687619 9.395474 9.014982 8.082195 6.675781 6.795503 8.195063 1.774658 1.770270 0.000000 3.032523 2.741414 2.626311 2.378289 4.287651 3.300441 2.835044 3.847177 3.653214 2.107512 4.478529 4.567109 4.672242 1.080263 2.148988 3.515755 5.364256 4.325950 4.368898 3.323771 2.482949 5.543812 4.409161 4.407537 4.504891 4.551890 5.618738 5.294620 4.434072 5.438721 0.000000 5.596834 4.122939 2.580806 5.155067 4.399662 3.743703 4.543540 6.210038 4.163526 2.114564 7.485366 6.456996 5.522884 3.246021 3.870571 1.094155 5.777821 6.140885 4.046840 3.421638 5.079636 8.327564 7.559467 7.758466 6.764549 5.723633 7.383581 6.298336 5.931438 5.646055 4.119106 0.000000 5.161133 4.197484 2.562895 5.170794 4.569080 3.787852 5.138234 6.242417 5.234386 2.113016 7.363381 6.871190 6.703914 3.250928 3.895449 1.094165 6.014232 6.001550 5.146071 4.652544 5.601197 8.218215 7.189699 7.770647 7.306618 6.306957 7.761676 7.372873 7.039992 7.033839 4.108630 1.764240 0.000000 5.847810 4.835465 3.288961 4.116362 5.551163 2.277694 5.293909 4.951767 5.186924 2.143248 6.262741 5.376920 6.473434 2.743282 2.765450 1.084844 6.983139 4.659852 5.373166 4.321403 5.538363 7.011192 6.291116 6.737613 5.917380 4.698447 6.202170 7.335167 6.609200 6.695642 3.811591 1.782618 1.781940 0.000000 4.071712 2.951316 4.179813 7.716410 2.096466 8.121235 2.868281 9.137974 3.232368 5.383192 9.712842 9.430634 3.772755 5.878332 7.270194 6.310070 1.091015 9.691704 2.745465 4.219486 3.662399 10.777668 9.682817 9.323530 9.033138 9.184347 10.518310 3.238283 4.538623 4.462753 5.448898 6.041662 6.535918 7.277093 0.000000 4.552301 3.531063 4.356846 8.593643 2.035802 8.666527 4.126159 10.048224 4.439440 5.710354 10.701110 10.470041 5.278933 6.505901 7.947057 6.358412 1.087716 10.446325 3.682242 5.224905 5.020772 11.777651 10.558065 10.452904 10.221614 10.146166 11.562171 4.881970 6.122492 5.822248 6.259013 6.064444 6.304344 7.419821 1.786353 0.000000 3.236431 2.903788 4.225891 7.886504 2.100852 8.371215 3.598140 9.348064 4.465092 5.526535 9.775579 9.911420 5.247768 6.019080 7.470336 6.509534 1.091664 9.823137 4.103091 5.305985 4.245606 10.866811 9.545479 9.452480 9.602952 9.769026 10.994277 4.802171 5.835768 6.061117 5.517063 6.482783 6.489903 7.509499 1.793133 1.784483 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8546,-1.3957,-2.0217;2.1148,-.3987,-.3663;1.3429,-1.0196,.9643;-2.9769,-.0775,-.5335;3.5582,-.4907,.344;-2.9757,-.7808,1.616;1.7795,1.2123,-.4728;-4.4354,.1036,-.5159;1.7937,2.0895,.72;-.0032,-.9916,1.2597;-4.8807,-.0213,-1.9606;-4.7624,1.453,.1039;1.8615,3.5495,.3005;-.9207,-.5911,.3573;-2.3629,-.5112,.591;-.2033,-1.4641,2.6563;4.7333,.0356,-.3304;-4.8582,-.7044,.0832;2.6669,1.8234,1.318;.9029,1.9074,1.3311;1.068,1.4515,-1.1551;-5.9669,.0845,-2.0169;-4.6061,-.9966,-2.3692;-4.425,.7607,-2.5743;-4.3145,2.2588,-.4843;-4.393,1.5151,1.1291;-5.8461,1.5952,.1181;2.7734,3.7523,-.267;1,3.8164,-.319;1.8536,4.19,1.1862;-.6115,-.3022,-.6367;.3489,-.8089,3.3367;.2184,-2.469,2.7541;-1.2525,-1.4789,2.9316;4.646,1.1166,-.4487;5.5735,-.2039,.3176;4.8634,-.4456,-1.3016; 0.5666541 0.1855403 0.1822967 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= 510 RedAO= T EigKep= 2.17D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 526 526 526 526 526 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1488.69722953898 -1488.69722953902 -0.000000000042 -1488.69722954 2 1.484465946566e+03 -6.701116003753e+03 2.131837231180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324055094 LenY= 11323776838 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. PT345.100S 2024-09-24T04:46:54.000 -88.81493 -77.20209 -19.18157 -19.16743 -19.16513 -19.11638 -14.33266 -10.31407 -10.27572 -10.23057 -10.22463 -10.20571 -10.18148 -10.16945 -10.15838 -10.15707 -10.15644 -7.90295 -6.68356 -5.86746 -5.85962 -5.85934 -4.84635 -4.84540 -4.84321 -1.10767 -1.10340 -1.05751 -1.02259 -0.92446 -0.82167 -0.79657 -0.76914 -0.73543 -0.72479 -0.70804 -0.69179 -0.65479 -0.62670 -0.62321 -0.57350 -0.55885 -0.53280 -0.52366 -0.51063 -0.48944 -0.47922 -0.47686 -0.46707 -0.46049 -0.45736 -0.44965 -0.44253 -0.42874 -0.42004 -0.41277 -0.39809 -0.39562 -0.39188 -0.39018 -0.38620 -0.37578 -0.37205 -0.36640 -0.35940 -0.35521 -0.35357 -0.33743 -0.32552 -0.31071 -0.29305 -0.28381 -0.26704 -0.25547 -0.25194 -0.05134 -0.00226 0.01167 0.01481 0.01893 0.02181 0.02328 0.02943 0.03538 0.03663 0.03983 0.04509 0.04617 0.05060 0.05580 0.05968 0.06302 0.06497 0.06882 0.07247 0.07553 0.07703 0.07922 0.08145 0.08295 0.08837 0.09335 0.09949 0.10015 0.10340 0.10798 0.11069 0.11435 0.11616 0.11886 0.12496 0.12635 0.13231 0.13563 0.13837 0.14215 0.15002 0.15221 0.15813 0.16194 0.16372 0.16686 0.16771 0.17270 0.17582 0.17926 0.18175 0.18700 0.19427 0.19458 0.19783 0.20162 0.20250 0.21185 0.21371 0.21797 0.22024 0.22462 0.22554 0.23137 0.23541 0.23600 0.24165 0.24700 0.24753 0.25144 0.25241 0.25934 0.26505 0.26775 0.26968 0.27234 0.27845 0.28085 0.28865 0.29181 0.29406 0.30087 0.30460 0.31346 0.31519 0.31970 0.32381 0.32664 0.32839 0.33642 0.34426 0.34816 0.34903 0.35413 0.35812 0.36244 0.36871 0.37775 0.38113 0.38731 0.39039 0.39458 0.40232 0.40756 0.41393 0.42586 0.43369 0.44072 0.45001 0.46079 0.46808 0.47326 0.47993 0.48138 0.48487 0.49810 0.50325 0.50879 0.51254 0.52184 0.53854 0.54082 0.55125 0.55902 0.56664 0.56836 0.57256 0.57967 0.58948 0.60073 0.60313 0.61643 0.62295 0.63156 0.63426 0.64354 0.65081 0.65188 0.65597 0.66133 0.66819 0.67938 0.68208 0.68720 0.69164 0.69446 0.70578 0.71035 0.71484 0.71690 0.72159 0.72469 0.73433 0.74299 0.75178 0.75900 0.76607 0.77334 0.78985 0.79486 0.80863 0.82598 0.83110 0.84459 0.85133 0.86238 0.87119 0.88794 0.88976 0.89554 0.90447 0.91964 0.92999 0.94848 0.95079 0.96389 0.97324 0.97869 1.00181 1.01236 1.01907 1.02259 1.03611 1.03974 1.05014 1.06714 1.07903 1.08305 1.10364 1.11322 1.12840 1.14101 1.14672 1.15623 1.17171 1.19249 1.20377 1.21208 1.21708 1.24120 1.25351 1.27877 1.28079 1.29321 1.29872 1.31635 1.33048 1.33871 1.34448 1.37642 1.39769 1.40490 1.41522 1.42197 1.43804 1.45244 1.45600 1.46457 1.46860 1.47397 1.47791 1.49731 1.52067 1.53078 1.54146 1.55017 1.55255 1.56236 1.57245 1.57356 1.57796 1.58201 1.58446 1.58935 1.59146 1.60171 1.60845 1.61482 1.62198 1.63793 1.64325 1.64688 1.65809 1.66438 1.68229 1.68897 1.69444 1.70932 1.71367 1.71857 1.73622 1.74623 1.75532 1.77215 1.78296 1.78707 1.79334 1.79917 1.80933 1.82242 1.82938 1.83568 1.84623 1.85835 1.86979 1.88235 1.90731 1.90912 1.92667 1.94215 1.95103 1.96399 1.97603 1.98936 2.00626 2.01556 2.03775 2.04954 2.05584 2.06679 2.07720 2.10264 2.11738 2.12403 2.14188 2.14830 2.16425 2.17803 2.19044 2.20533 2.26697 2.27103 2.29686 2.30697 2.31912 2.33823 2.37064 2.38819 2.40522 2.42483 2.43969 2.44723 2.45501 2.46864 2.48167 2.49263 2.49976 2.50512 2.51831 2.51989 2.52621 2.52808 2.53219 2.53363 2.54620 2.56245 2.56544 2.56667 2.58097 2.59368 2.60271 2.61388 2.63046 2.63603 2.64308 2.65683 2.65857 2.66528 2.68210 2.68491 2.70236 2.70597 2.71516 2.75675 2.77574 2.78584 2.80005 2.81699 2.81961 2.83609 2.84366 2.85394 2.87007 2.89536 2.91327 2.92106 2.94750 2.96432 2.97583 2.98272 2.99092 3.00763 3.01247 3.04561 3.06964 3.07422 3.09290 3.10567 3.13732 3.14452 3.16396 3.17721 3.22256 3.24946 3.30724 3.33929 3.35683 3.37015 3.41566 3.43505 3.52762 3.60662 3.66056 3.68102 3.77835 3.79022 3.80312 3.80754 3.81198 3.81528 3.81896 3.83947 3.84451 3.85711 3.87323 3.97295 4.00056 4.02286 4.06734 4.12078 4.17329 4.19018 4.22504 4.32052 4.37767 4.42258 4.78698 5.02371 5.05029 5.05979 5.07513 5.09856 5.21586 5.25465 5.36519 5.46327 5.57889 5.72118 5.87970 7.21791 8.00394 13.98215 13.99048 14.05593 17.35955 17.38783 17.51071 23.70782 23.81798 23.86251 23.87223 23.92089 23.97538 23.97744 23.98179 23.98459 24.18593 35.52752 49.89561 49.90523 49.93290 50.02287 163.34525 189.20599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.447593 0.349183 -0.043554 -0.022012 -0.116957 -0.390693 -0.354997 -0.097782 -0.348760 -0.213123 -0.562406 -0.315158 -0.503956 0.958039 -0.728904 -0.568957 -0.307978 0.185346 0.184835 0.185949 0.350300 0.169920 0.160935 0.163081 0.163103 0.162742 0.164746 0.154913 0.153175 0.164569 0.200955 0.185805 0.190341 0.188224 0.198643 0.194790 0.193235 -0.00000 1.3086 6.6456 0.9922 6.8455 -99.4567 -117.8298 -126.4893 6.7352 13.4168 -2.8341 15.1353 -3.2379 -11.8974 6.7352 13.4168 -2.8341 23.0020 22.3861 29.3144 -1.4509 46.5744 -39.6204 2.4165 9.9026 14.5723 -8.5594 -5122.5441 -1449.2542 -1301.8754 7.9336 156.2812 51.0607 -24.5110 78.7631 -29.7729 -1295.0419 -1334.3648 -449.0793 20.4971 35.9077 7.5189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Propetamphos CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1488.6972295 RMSD=8.082e-11 Dipole=-0.8244679,2.1341399,-1.4209819 Quadrupole=12.2411683,-1.8561823,-10.384986,1.1276601,10.1243518,0.046931 PG=C01 [X(C10H20N1O4P1S1)] 0 -1.6573489924 -0.6251209647 2.5311563807 0 -2.0345947851 -0.4524200197 0.6258432202 0 -1.1932833992 -1.4875088568 -0.3603630971 0 2.9818287735 0.461846975 0.3880056861 0 -3.4562864392 -0.9914280031 0.092359676 0 3.0657850816 -1.0763349112 -1.2677751341 0 -1.894889602 1.0797408924 0.0323220585 0 4.4080165532 0.7763498619 0.223285473 0 -2.0137530863 1.3660454342 -1.415539462 0 0.1398441321 -1.440037842 -0.7074745036 0 4.8645554123 1.3204934454 1.5636550533 0 4.5711169004 1.7662974729 -0.9192586563 0 -2.2563147062 2.8500481489 -1.6417287529 0 1.0023687743 -0.5996015306 -0.1022210253 0 2.4246259637 -0.4689197779 -0.4200009782 0 0.3956516823 -2.431589021 -1.7869237725 0 -4.6862691981 -0.3616654773 0.5430349645 0 4.9248909999 -0.1573810001 -0.0036297438 0 -2.8485538155 0.7795598407 -1.8029898207 0 -1.1072700738 1.0418873106 -1.9383264758 0 -1.2175491874 1.6597815981 0.5156843805 0 5.9301828191 1.5577733585 1.5160444331 0 4.7087816735 0.5843526771 2.3556231838 0 4.3181306463 2.2334373895 1.8163288254 0 4.0296391393 2.6908042618 -0.7000178042 0 4.1973366452 1.3504129919 -1.856674954 0 5.6299445847 2.0064381897 -1.045942579 0 -3.1861268084 3.1721901424 -1.1659772569 0 -1.4332777283 3.4450183861 -1.2344995229 0 -2.3249236441 3.0549082998 -2.7132278655 0 0.6603933938 0.0453034767 0.6940941976 0 -0.2308946138 -2.1880886863 -2.6502442681 0 0.0975618147 -3.4236086812 -1.4344521564 0 1.439195504 -2.446535719 -2.083032331 0 -4.7293052476 0.6711689774 0.1941588192 0 -5.4914706269 -0.9415337663 0.0974672581 0 -4.7581289584 -0.4003394036 1.6316444184 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H20NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6573,-.6251,2.5312;-2.0346,-.4524,.6258;-1.1933,-1.4875,-.3604;2.9818,.4618,.388;-3.4563,-.9914,.0924;3.0658,-1.0763,-1.2678;-1.8949,1.0797,.0323;4.408,.7763,.2233;-2.0138,1.366,-1.4155;.1398,-1.44,-.7075;4.8646,1.3205,1.5637;4.5711,1.7663,-.9193;-2.2563,2.85,-1.6417;1.0024,-.5996,-.1022;2.4246,-.4689,-.42;.3957,-2.4316,-1.7869;-4.6863,-.3617,.543;4.9249,-.1574,-.0036;-2.8486,.7796,-1.803;-1.1073,1.0419,-1.9383;-1.2175,1.6598,.5157;5.9302,1.5578,1.516;4.7088,.5844,2.3556;4.3181,2.2334,1.8163;4.0296,2.6908,-.7;4.1973,1.3504,-1.8567;5.6299,2.0064,-1.0459;-3.1861,3.1722,-1.166;-1.4333,3.445,-1.2345;-2.3249,3.0549,-2.7132;.6604,.0453,.6941;-.2309,-2.1881,-2.6502;.0976,-3.4236,-1.4345;1.4392,-2.4465,-2.083;-4.7293,.6712,.1942;-5.4915,-.9415,.0975;-4.7581,-.4003,1.6316; 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 Propetamphos CONF158 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 527 A 510 A 510 800 527 75 75 1596.1395309776 37 37 37 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 -0.0382581686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.949964 0.000000 3.052860 1.658860 0.000000 5.224611 5.104601 4.668148 0.000000 3.052554 1.611317 2.360559 6.606719 0.000000 6.078114 5.476215 4.374028 2.261562 6.662927 0.000000 3.034329 1.649031 2.690209 4.928558 2.594476 5.563022 0.000000 6.639205 6.571086 6.069618 1.469713 8.061603 2.730804 6.313093 0.000000 4.434882 2.733952 3.151085 5.387596 3.148387 5.638153 1.480676 6.653767 0.000000 3.792456 2.735198 1.378394 3.590838 3.711218 3.001224 3.322157 4.898570 3.607415 0.000000 6.874352 7.184775 6.948679 2.379934 8.760485 4.122785 6.934915 1.516941 7.495919 5.924648 0.000000 7.511194 7.137610 6.642886 2.436466 8.547960 3.235436 6.571614 1.520528 6.615664 5.473721 2.539628 0.000000 5.463381 4.012149 4.646110 6.104218 4.382229 6.624279 2.463141 7.224390 1.520612 5.001924 7.957438 6.950561 0.000000 3.742917 3.126482 2.382416 2.298969 4.480067 2.417329 3.351477 3.687497 3.832175 1.347818 4.623677 4.359013 4.988906 0.000000 5.039469 4.580252 3.759036 1.352655 5.926269 1.224238 4.610983 2.428652 4.904835 2.499188 3.618031 3.138929 5.866803 1.463174 0.000000 5.111160 3.955332 2.334754 4.448663 4.521415 3.039053 4.570085 5.516420 4.512780 1.487892 6.728715 5.984113 5.911827 2.561739 3.136445 0.000000 3.632684 2.654519 3.779497 7.713750 1.453467 7.992755 3.182810 9.170788 3.736755 5.100787 9.751388 9.610709 4.581809 5.730059 7.176613 5.961477 0.000000 7.068932 6.994121 6.271248 2.076611 8.423122 2.428748 6.931174 1.091102 7.242865 5.003727 2.155025 2.159646 7.955986 3.948602 2.553771 5.372724 9.628862 0.000000 4.709238 2.842452 3.156056 6.236567 2.664223 6.221753 2.089965 7.534163 1.091318 3.880372 8.433206 7.536985 2.159554 4.429933 5.592655 4.564713 3.191148 8.033804 0.000000 4.801852 3.109317 2.982484 4.740147 3.711595 4.727673 2.122553 5.929710 1.095489 3.038131 6.928506 5.814409 2.162804 3.242891 4.130634 3.787708 4.575626 6.447345 1.766126 0.000000 3.078365 2.267398 3.267030 4.368767 3.495720 5.386466 1.014335 5.702012 2.109466 3.598266 6.181048 5.964819 2.673986 3.227174 4.321148 4.964246 4.014849 6.426612 2.968369 2.533007 0.000000 7.960284 8.262628 7.971099 3.341604 9.830112 4.784658 7.978829 2.144490 8.469773 6.889044 1.092763 2.796649 8.869061 5.617508 4.488283 7.579950 10.832361 2.502354 9.417421 7.856498 7.218116 0.000000 6.482381 7.038477 6.819352 2.620857 8.618224 4.311187 7.017949 2.161987 7.747592 5.861392 1.092420 3.484365 8.344146 4.602200 3.745776 6.697738 9.614957 2.482528 8.628180 7.243880 6.297882 1.773206 0.000000 6.662484 6.999158 6.997079 2.639004 8.591472 4.694109 6.566225 2.160780 7.161710 6.109180 1.093568 2.786693 7.453972 4.764580 3.986134 7.080377 9.457011 3.065358 8.159326 6.704640 5.715287 1.773529 1.778462 0.000000 7.333327 6.957923 6.697207 2.692574 8.380082 3.929720 6.183194 2.158887 6.228125 5.674012 2.774717 1.093608 6.358097 4.510931 3.555043 6.373864 9.318251 3.065712 7.223499 5.535357 5.483970 3.131574 3.772972 2.573793 0.000000 7.578466 6.946227 6.273080 2.702887 8.237773 2.741590 6.384105 2.167988 6.226755 5.056730 3.484929 1.091522 6.629082 4.133822 2.918306 5.362948 9.359929 2.497309 7.069182 5.314199 5.919864 3.797498 4.311830 3.779587 1.778378 0.000000 8.533779 8.221071 7.696371 3.384448 9.635483 4.015920 7.657973 2.148759 7.679376 6.491068 2.804700 1.093084 7.953598 5.394118 4.097959 6.902388 10.703132 2.503124 8.600191 6.864166 7.031858 2.618248 3.800200 3.156736 1.774542 1.772011 0.000000 5.515934 4.204099 5.131592 6.914080 4.357994 7.559546 2.735244 8.083385 2.167695 5.704819 8.700181 7.887473 1.093008 5.735982 6.730134 6.679600 4.202295 8.844530 2.498884 3.075119 2.998443 9.638811 9.023755 8.129532 7.246801 7.636195 8.893621 0.000000 5.549451 4.360331 5.015131 5.570009 5.053234 6.378504 2.722583 6.585412 2.166069 5.159093 7.211517 6.242614 1.094173 4.855242 5.555694 6.179375 5.313419 7.410711 3.070970 2.525211 2.509333 8.083795 7.667939 6.622249 5.540575 6.039726 7.210699 1.775278 0.000000 6.441416 4.851292 5.239288 6.671075 5.052142 6.943792 3.409437 7.690736 2.152459 5.504786 8.543333 7.241148 1.093062 5.589604 6.343065 6.193644 5.277516 8.379770 2.505979 2.476975 3.687619 9.395474 9.014982 8.082195 6.675781 6.795503 8.195063 1.774658 1.770270 0.000000 3.032523 2.741414 2.626311 2.378289 4.287651 3.300441 2.835044 3.847177 3.653214 2.107512 4.478529 4.567109 4.672242 1.080263 2.148988 3.515755 5.364256 4.325950 4.368898 3.323771 2.482949 5.543812 4.409161 4.407537 4.504891 4.551890 5.618738 5.294620 4.434072 5.438721 0.000000 5.596834 4.122939 2.580806 5.155067 4.399662 3.743703 4.543540 6.210038 4.163526 2.114564 7.485366 6.456996 5.522884 3.246021 3.870571 1.094155 5.777821 6.140885 4.046840 3.421638 5.079636 8.327564 7.559467 7.758466 6.764549 5.723633 7.383581 6.298336 5.931438 5.646055 4.119106 0.000000 5.161133 4.197484 2.562895 5.170794 4.569080 3.787852 5.138234 6.242417 5.234386 2.113016 7.363381 6.871190 6.703914 3.250928 3.895449 1.094165 6.014232 6.001550 5.146071 4.652544 5.601197 8.218215 7.189699 7.770647 7.306618 6.306957 7.761676 7.372873 7.039992 7.033839 4.108630 1.764240 0.000000 5.847810 4.835465 3.288961 4.116362 5.551163 2.277694 5.293909 4.951767 5.186924 2.143248 6.262741 5.376920 6.473434 2.743282 2.765450 1.084844 6.983139 4.659852 5.373166 4.321403 5.538363 7.011192 6.291116 6.737613 5.917380 4.698447 6.202170 7.335167 6.609200 6.695642 3.811591 1.782618 1.781940 0.000000 4.071712 2.951316 4.179813 7.716410 2.096466 8.121235 2.868281 9.137974 3.232368 5.383192 9.712842 9.430634 3.772755 5.878332 7.270194 6.310070 1.091015 9.691704 2.745465 4.219486 3.662399 10.777668 9.682817 9.323530 9.033138 9.184347 10.518310 3.238283 4.538623 4.462753 5.448898 6.041662 6.535918 7.277093 0.000000 4.552301 3.531063 4.356846 8.593643 2.035802 8.666527 4.126159 10.048224 4.439440 5.710354 10.701110 10.470041 5.278933 6.505901 7.947057 6.358412 1.087716 10.446325 3.682242 5.224905 5.020772 11.777651 10.558065 10.452904 10.221614 10.146166 11.562171 4.881970 6.122492 5.822248 6.259013 6.064444 6.304344 7.419821 1.786353 0.000000 3.236431 2.903788 4.225891 7.886504 2.100852 8.371215 3.598140 9.348064 4.465092 5.526535 9.775579 9.911420 5.247768 6.019080 7.470336 6.509534 1.091664 9.823137 4.103091 5.305985 4.245606 10.866811 9.545479 9.452480 9.602952 9.769026 10.994277 4.802171 5.835768 6.061117 5.517063 6.482783 6.489903 7.509499 1.793133 1.784483 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8546,-1.3957,-2.0217;2.1148,-.3987,-.3663;1.3429,-1.0196,.9643;-2.9769,-.0775,-.5335;3.5582,-.4907,.344;-2.9757,-.7808,1.616;1.7795,1.2123,-.4728;-4.4354,.1036,-.5159;1.7937,2.0895,.72;-.0032,-.9916,1.2597;-4.8807,-.0213,-1.9606;-4.7624,1.453,.1039;1.8615,3.5495,.3005;-.9207,-.5911,.3573;-2.3629,-.5112,.591;-.2033,-1.4641,2.6563;4.7333,.0356,-.3304;-4.8582,-.7044,.0832;2.6669,1.8234,1.318;.9029,1.9074,1.3311;1.068,1.4515,-1.1551;-5.9669,.0845,-2.0169;-4.6061,-.9966,-2.3692;-4.425,.7607,-2.5743;-4.3145,2.2588,-.4843;-4.393,1.5151,1.1291;-5.8461,1.5952,.1181;2.7734,3.7523,-.267;1,3.8164,-.319;1.8536,4.19,1.1862;-.6115,-.3022,-.6367;.3489,-.8089,3.3367;.2184,-2.469,2.7541;-1.2525,-1.4789,2.9316;4.646,1.1166,-.4487;5.5735,-.2039,.3176;4.8634,-.4456,-1.3016; 0.5666541 0.1855403 0.1822967 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= 510 RedAO= T EigKep= 2.17D-06 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 526 526 526 526 526 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1488.69722953899 -1488.69722954 1 1.484465946575e+03 -6.701116003762e+03 2.131837231180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324055094 LenY= 11323776838 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7682 260.02 0.0457 0.000 75 76 0.69433 -1488.52200223 2 Singlet-A 4.8851 253.80 0.0167 0.000 74 76 0.68553 75 76 -0.10524 3 Singlet-A 5.0990 243.15 0.0055 0.000 71 76 0.53831 72 76 0.41101 73 76 0.10634 74 76 -0.10367 4 Singlet-A 5.4383 227.98 0.4550 0.000 71 76 -0.17723 73 76 0.66224 5 Singlet-A 5.6180 220.69 0.0621 0.000 71 76 -0.38883 72 76 0.55650 73 76 -0.16791 6 Singlet-A 5.9417 208.67 0.0436 0.000 75 77 0.64115 75 78 0.23035 75 79 0.10353 7 Singlet-A 6.0350 205.44 0.0938 0.000 74 77 0.63465 74 78 0.23938 74 79 0.11603 8 Singlet-A 6.3338 195.75 0.0068 0.000 74 80 0.13158 74 81 -0.36488 75 78 -0.21722 75 79 0.12485 75 80 -0.11276 75 81 0.43698 9 Singlet-A 6.3887 194.07 0.0045 0.000 73 77 0.23215 74 80 0.16851 74 81 -0.28434 75 77 -0.22235 75 78 0.36749 75 79 0.21657 75 81 -0.10355 75 83 -0.20146 10 Singlet-A 6.4217 193.07 0.0531 0.000 70 76 0.65090 75 81 -0.10047 PT10411.100S 2024-09-24T05:08:48.000 -88.81493 -77.20209 -19.18157 -19.16743 -19.16513 -19.11638 -14.33266 -10.31407 -10.27572 -10.23057 -10.22463 -10.20571 -10.18148 -10.16945 -10.15838 -10.15707 -10.15644 -7.90295 -6.68356 -5.86746 -5.85962 -5.85934 -4.84635 -4.84540 -4.84321 -1.10767 -1.10340 -1.05751 -1.02259 -0.92446 -0.82167 -0.79657 -0.76914 -0.73543 -0.72479 -0.70804 -0.69179 -0.65479 -0.62670 -0.62321 -0.57350 -0.55885 -0.53280 -0.52366 -0.51063 -0.48944 -0.47922 -0.47686 -0.46707 -0.46049 -0.45736 -0.44965 -0.44253 -0.42874 -0.42004 -0.41277 -0.39809 -0.39562 -0.39188 -0.39018 -0.38620 -0.37578 -0.37205 -0.36640 -0.35940 -0.35521 -0.35357 -0.33743 -0.32552 -0.31071 -0.29305 -0.28381 -0.26704 -0.25547 -0.25194 -0.05134 -0.00226 0.01167 0.01481 0.01893 0.02181 0.02328 0.02943 0.03538 0.03663 0.03983 0.04509 0.04617 0.05060 0.05580 0.05968 0.06302 0.06497 0.06882 0.07247 0.07553 0.07703 0.07922 0.08145 0.08295 0.08837 0.09335 0.09949 0.10015 0.10340 0.10798 0.11069 0.11435 0.11616 0.11886 0.12496 0.12635 0.13231 0.13563 0.13837 0.14215 0.15002 0.15221 0.15813 0.16194 0.16372 0.16686 0.16771 0.17270 0.17582 0.17926 0.18175 0.18700 0.19427 0.19458 0.19783 0.20162 0.20250 0.21185 0.21371 0.21797 0.22024 0.22462 0.22554 0.23137 0.23541 0.23600 0.24165 0.24700 0.24753 0.25144 0.25241 0.25934 0.26505 0.26775 0.26968 0.27234 0.27845 0.28085 0.28865 0.29181 0.29406 0.30087 0.30460 0.31346 0.31519 0.31970 0.32381 0.32664 0.32839 0.33642 0.34426 0.34816 0.34903 0.35413 0.35812 0.36244 0.36871 0.37775 0.38113 0.38731 0.39039 0.39458 0.40232 0.40756 0.41393 0.42586 0.43369 0.44072 0.45001 0.46079 0.46808 0.47326 0.47993 0.48138 0.48487 0.49810 0.50325 0.50879 0.51254 0.52184 0.53854 0.54082 0.55125 0.55902 0.56664 0.56836 0.57256 0.57967 0.58948 0.60073 0.60313 0.61643 0.62295 0.63156 0.63426 0.64354 0.65081 0.65188 0.65597 0.66133 0.66819 0.67938 0.68208 0.68720 0.69164 0.69446 0.70578 0.71035 0.71484 0.71690 0.72159 0.72469 0.73433 0.74299 0.75178 0.75900 0.76607 0.77334 0.78985 0.79486 0.80863 0.82598 0.83110 0.84459 0.85133 0.86238 0.87119 0.88794 0.88976 0.89554 0.90447 0.91964 0.92999 0.94848 0.95079 0.96389 0.97324 0.97869 1.00181 1.01236 1.01907 1.02259 1.03611 1.03974 1.05014 1.06714 1.07903 1.08305 1.10364 1.11322 1.12840 1.14101 1.14672 1.15623 1.17171 1.19249 1.20377 1.21208 1.21708 1.24120 1.25351 1.27877 1.28079 1.29321 1.29872 1.31635 1.33048 1.33871 1.34448 1.37642 1.39769 1.40490 1.41522 1.42197 1.43804 1.45244 1.45600 1.46457 1.46860 1.47397 1.47791 1.49731 1.52067 1.53078 1.54146 1.55017 1.55255 1.56236 1.57245 1.57356 1.57796 1.58201 1.58446 1.58935 1.59146 1.60171 1.60845 1.61482 1.62198 1.63793 1.64325 1.64688 1.65809 1.66438 1.68229 1.68897 1.69444 1.70932 1.71367 1.71857 1.73622 1.74623 1.75532 1.77215 1.78296 1.78707 1.79334 1.79917 1.80933 1.82242 1.82938 1.83568 1.84623 1.85835 1.86979 1.88235 1.90731 1.90912 1.92667 1.94215 1.95103 1.96399 1.97603 1.98936 2.00626 2.01556 2.03775 2.04954 2.05584 2.06679 2.07720 2.10264 2.11738 2.12403 2.14188 2.14830 2.16425 2.17803 2.19044 2.20533 2.26697 2.27103 2.29686 2.30697 2.31912 2.33823 2.37064 2.38819 2.40522 2.42483 2.43969 2.44723 2.45501 2.46864 2.48167 2.49263 2.49976 2.50512 2.51831 2.51989 2.52621 2.52808 2.53219 2.53363 2.54620 2.56245 2.56544 2.56667 2.58097 2.59368 2.60271 2.61388 2.63046 2.63603 2.64308 2.65683 2.65857 2.66528 2.68210 2.68491 2.70236 2.70597 2.71516 2.75675 2.77574 2.78584 2.80005 2.81699 2.81961 2.83609 2.84366 2.85394 2.87007 2.89536 2.91327 2.92106 2.94750 2.96432 2.97583 2.98272 2.99092 3.00763 3.01247 3.04561 3.06964 3.07422 3.09290 3.10567 3.13732 3.14452 3.16396 3.17721 3.22256 3.24946 3.30724 3.33929 3.35683 3.37015 3.41566 3.43505 3.52762 3.60662 3.66056 3.68102 3.77835 3.79022 3.80312 3.80754 3.81198 3.81528 3.81896 3.83947 3.84451 3.85711 3.87323 3.97295 4.00056 4.02286 4.06734 4.12078 4.17329 4.19018 4.22504 4.32052 4.37767 4.42258 4.78698 5.02371 5.05029 5.05979 5.07513 5.09856 5.21586 5.25465 5.36519 5.46327 5.57889 5.72118 5.87970 7.21791 8.00394 13.98215 13.99048 14.05593 17.35955 17.38783 17.51071 23.70782 23.81798 23.86251 23.87223 23.92089 23.97538 23.97744 23.98179 23.98459 24.18593 35.52752 49.89561 49.90523 49.93290 50.02287 163.34525 189.20599 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.447593 0.349183 -0.043554 -0.022012 -0.116957 -0.390693 -0.354997 -0.097782 -0.348760 -0.213123 -0.562406 -0.315158 -0.503956 0.958039 -0.728904 -0.568957 -0.307978 0.185346 0.184835 0.185949 0.350300 0.169920 0.160935 0.163081 0.163103 0.162742 0.164746 0.154913 0.153175 0.164569 0.200955 0.185805 0.190341 0.188224 0.198643 0.194790 0.193235 -0.00000 1.3086 6.6456 0.9922 6.8455 -99.4567 -117.8298 -126.4893 6.7352 13.4168 -2.8341 15.1353 -3.2379 -11.8974 6.7352 13.4168 -2.8341 23.0020 22.3861 29.3144 -1.4509 46.5744 -39.6204 2.4165 9.9026 14.5723 -8.5594 -5122.5441 -1449.2542 -1301.8754 7.9336 156.2812 51.0607 -24.5110 78.7631 -29.7729 -1295.0419 -1334.3648 -449.0793 20.4971 35.9077 7.5189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Propetamphos CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1488.6972295 RMSD=2.540e-09 PG=C01 [X(C10H20N1O4P1S1)] 0 -1.6573489924 -0.6251209647 2.5311563807 0 -2.0345947851 -0.4524200197 0.6258432202 0 -1.1932833992 -1.4875088568 -0.3603630971 0 2.9818287735 0.461846975 0.3880056861 0 -3.4562864392 -0.9914280031 0.092359676 0 3.0657850816 -1.0763349112 -1.2677751341 0 -1.894889602 1.0797408924 0.0323220585 0 4.4080165532 0.7763498619 0.223285473 0 -2.0137530863 1.3660454342 -1.415539462 0 0.1398441321 -1.440037842 -0.7074745036 0 4.8645554123 1.3204934454 1.5636550533 0 4.5711169004 1.7662974729 -0.9192586563 0 -2.2563147062 2.8500481489 -1.6417287529 0 1.0023687743 -0.5996015306 -0.1022210253 0 2.4246259637 -0.4689197779 -0.4200009782 0 0.3956516823 -2.431589021 -1.7869237725 0 -4.6862691981 -0.3616654773 0.5430349645 0 4.9248909999 -0.1573810001 -0.0036297438 0 -2.8485538155 0.7795598407 -1.8029898207 0 -1.1072700738 1.0418873106 -1.9383264758 0 -1.2175491874 1.6597815981 0.5156843805 0 5.9301828191 1.5577733585 1.5160444331 0 4.7087816735 0.5843526771 2.3556231838 0 4.3181306463 2.2334373895 1.8163288254 0 4.0296391393 2.6908042618 -0.7000178042 0 4.1973366452 1.3504129919 -1.856674954 0 5.6299445847 2.0064381897 -1.045942579 0 -3.1861268084 3.1721901424 -1.1659772569 0 -1.4332777283 3.4450183861 -1.2344995229 0 -2.3249236441 3.0549082998 -2.7132278655 0 0.6603933938 0.0453034767 0.6940941976 0 -0.2308946138 -2.1880886863 -2.6502442681 0 0.0975618147 -3.4236086812 -1.4344521564 0 1.439195504 -2.446535719 -2.083032331 0 -4.7293052476 0.6711689774 0.1941588192 0 -5.4914706269 -0.9415337663 0.0974672581 0 -4.7581289584 -0.4003394036 1.6316444184 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H20NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6573,-.6251,2.5312;-2.0346,-.4524,.6258;-1.1933,-1.4875,-.3604;2.9818,.4618,.388;-3.4563,-.9914,.0924;3.0658,-1.0763,-1.2678;-1.8949,1.0797,.0323;4.408,.7763,.2233;-2.0138,1.366,-1.4155;.1398,-1.44,-.7075;4.8646,1.3205,1.5637;4.5711,1.7663,-.9193;-2.2563,2.85,-1.6417;1.0024,-.5996,-.1022;2.4246,-.4689,-.42;.3957,-2.4316,-1.7869;-4.6863,-.3617,.543;4.9249,-.1574,-.0036;-2.8486,.7796,-1.803;-1.1073,1.0419,-1.9383;-1.2175,1.6598,.5157;5.9302,1.5578,1.516;4.7088,.5844,2.3556;4.3181,2.2334,1.8163;4.0296,2.6908,-.7;4.1973,1.3504,-1.8567;5.6299,2.0064,-1.0459;-3.1861,3.1722,-1.166;-1.4333,3.445,-1.2345;-2.3249,3.0549,-2.7132;.6604,.0453,.6941;-.2309,-2.1881,-2.6502;.0976,-3.4236,-1.4345;1.4392,-2.4465,-2.083;-4.7293,.6712,.1942;-5.4915,-.9415,.0975;-4.7581,-.4003,1.6316; 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 Propetamphos CONF158 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 859 A 859 1234 961 75 75 1596.1395309776 37 37 37 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 -0.0382581686 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.949964 0.000000 3.052860 1.658860 0.000000 5.224611 5.104601 4.668148 0.000000 3.052554 1.611317 2.360559 6.606719 0.000000 6.078114 5.476215 4.374028 2.261562 6.662927 0.000000 3.034329 1.649031 2.690209 4.928558 2.594476 5.563022 0.000000 6.639205 6.571086 6.069618 1.469713 8.061603 2.730804 6.313093 0.000000 4.434882 2.733952 3.151085 5.387596 3.148387 5.638153 1.480676 6.653767 0.000000 3.792456 2.735198 1.378394 3.590838 3.711218 3.001224 3.322157 4.898570 3.607415 0.000000 6.874352 7.184775 6.948679 2.379934 8.760485 4.122785 6.934915 1.516941 7.495919 5.924648 0.000000 7.511194 7.137610 6.642886 2.436466 8.547960 3.235436 6.571614 1.520528 6.615664 5.473721 2.539628 0.000000 5.463381 4.012149 4.646110 6.104218 4.382229 6.624279 2.463141 7.224390 1.520612 5.001924 7.957438 6.950561 0.000000 3.742917 3.126482 2.382416 2.298969 4.480067 2.417329 3.351477 3.687497 3.832175 1.347818 4.623677 4.359013 4.988906 0.000000 5.039469 4.580252 3.759036 1.352655 5.926269 1.224238 4.610983 2.428652 4.904835 2.499188 3.618031 3.138929 5.866803 1.463174 0.000000 5.111160 3.955332 2.334754 4.448663 4.521415 3.039053 4.570085 5.516420 4.512780 1.487892 6.728715 5.984113 5.911827 2.561739 3.136445 0.000000 3.632684 2.654519 3.779497 7.713750 1.453467 7.992755 3.182810 9.170788 3.736755 5.100787 9.751388 9.610709 4.581809 5.730059 7.176613 5.961477 0.000000 7.068932 6.994121 6.271248 2.076611 8.423122 2.428748 6.931174 1.091102 7.242865 5.003727 2.155025 2.159646 7.955986 3.948602 2.553771 5.372724 9.628862 0.000000 4.709238 2.842452 3.156056 6.236567 2.664223 6.221753 2.089965 7.534163 1.091318 3.880372 8.433206 7.536985 2.159554 4.429933 5.592655 4.564713 3.191148 8.033804 0.000000 4.801852 3.109317 2.982484 4.740147 3.711595 4.727673 2.122553 5.929710 1.095489 3.038131 6.928506 5.814409 2.162804 3.242891 4.130634 3.787708 4.575626 6.447345 1.766126 0.000000 3.078365 2.267398 3.267030 4.368767 3.495720 5.386466 1.014335 5.702012 2.109466 3.598266 6.181048 5.964819 2.673986 3.227174 4.321148 4.964246 4.014849 6.426612 2.968369 2.533007 0.000000 7.960284 8.262628 7.971099 3.341604 9.830112 4.784658 7.978829 2.144490 8.469773 6.889044 1.092763 2.796649 8.869061 5.617508 4.488283 7.579950 10.832361 2.502354 9.417421 7.856498 7.218116 0.000000 6.482381 7.038477 6.819352 2.620857 8.618224 4.311187 7.017949 2.161987 7.747592 5.861392 1.092420 3.484365 8.344146 4.602200 3.745776 6.697738 9.614957 2.482528 8.628180 7.243880 6.297882 1.773206 0.000000 6.662484 6.999158 6.997079 2.639004 8.591472 4.694109 6.566225 2.160780 7.161710 6.109180 1.093568 2.786693 7.453972 4.764580 3.986134 7.080377 9.457011 3.065358 8.159326 6.704640 5.715287 1.773529 1.778462 0.000000 7.333327 6.957923 6.697207 2.692574 8.380082 3.929720 6.183194 2.158887 6.228125 5.674012 2.774717 1.093608 6.358097 4.510931 3.555043 6.373864 9.318251 3.065712 7.223499 5.535357 5.483970 3.131574 3.772972 2.573793 0.000000 7.578466 6.946227 6.273080 2.702887 8.237773 2.741590 6.384105 2.167988 6.226755 5.056730 3.484929 1.091522 6.629082 4.133822 2.918306 5.362948 9.359929 2.497309 7.069182 5.314199 5.919864 3.797498 4.311830 3.779587 1.778378 0.000000 8.533779 8.221071 7.696371 3.384448 9.635483 4.015920 7.657973 2.148759 7.679376 6.491068 2.804700 1.093084 7.953598 5.394118 4.097959 6.902388 10.703132 2.503124 8.600191 6.864166 7.031858 2.618248 3.800200 3.156736 1.774542 1.772011 0.000000 5.515934 4.204099 5.131592 6.914080 4.357994 7.559546 2.735244 8.083385 2.167695 5.704819 8.700181 7.887473 1.093008 5.735982 6.730134 6.679600 4.202295 8.844530 2.498884 3.075119 2.998443 9.638811 9.023755 8.129532 7.246801 7.636195 8.893621 0.000000 5.549451 4.360331 5.015131 5.570009 5.053234 6.378504 2.722583 6.585412 2.166069 5.159093 7.211517 6.242614 1.094173 4.855242 5.555694 6.179375 5.313419 7.410711 3.070970 2.525211 2.509333 8.083795 7.667939 6.622249 5.540575 6.039726 7.210699 1.775278 0.000000 6.441416 4.851292 5.239288 6.671075 5.052142 6.943792 3.409437 7.690736 2.152459 5.504786 8.543333 7.241148 1.093062 5.589604 6.343065 6.193644 5.277516 8.379770 2.505979 2.476975 3.687619 9.395474 9.014982 8.082195 6.675781 6.795503 8.195063 1.774658 1.770270 0.000000 3.032523 2.741414 2.626311 2.378289 4.287651 3.300441 2.835044 3.847177 3.653214 2.107512 4.478529 4.567109 4.672242 1.080263 2.148988 3.515755 5.364256 4.325950 4.368898 3.323771 2.482949 5.543812 4.409161 4.407537 4.504891 4.551890 5.618738 5.294620 4.434072 5.438721 0.000000 5.596834 4.122939 2.580806 5.155067 4.399662 3.743703 4.543540 6.210038 4.163526 2.114564 7.485366 6.456996 5.522884 3.246021 3.870571 1.094155 5.777821 6.140885 4.046840 3.421638 5.079636 8.327564 7.559467 7.758466 6.764549 5.723633 7.383581 6.298336 5.931438 5.646055 4.119106 0.000000 5.161133 4.197484 2.562895 5.170794 4.569080 3.787852 5.138234 6.242417 5.234386 2.113016 7.363381 6.871190 6.703914 3.250928 3.895449 1.094165 6.014232 6.001550 5.146071 4.652544 5.601197 8.218215 7.189699 7.770647 7.306618 6.306957 7.761676 7.372873 7.039992 7.033839 4.108630 1.764240 0.000000 5.847810 4.835465 3.288961 4.116362 5.551163 2.277694 5.293909 4.951767 5.186924 2.143248 6.262741 5.376920 6.473434 2.743282 2.765450 1.084844 6.983139 4.659852 5.373166 4.321403 5.538363 7.011192 6.291116 6.737613 5.917380 4.698447 6.202170 7.335167 6.609200 6.695642 3.811591 1.782618 1.781940 0.000000 4.071712 2.951316 4.179813 7.716410 2.096466 8.121235 2.868281 9.137974 3.232368 5.383192 9.712842 9.430634 3.772755 5.878332 7.270194 6.310070 1.091015 9.691704 2.745465 4.219486 3.662399 10.777668 9.682817 9.323530 9.033138 9.184347 10.518310 3.238283 4.538623 4.462753 5.448898 6.041662 6.535918 7.277093 0.000000 4.552301 3.531063 4.356846 8.593643 2.035802 8.666527 4.126159 10.048224 4.439440 5.710354 10.701110 10.470041 5.278933 6.505901 7.947057 6.358412 1.087716 10.446325 3.682242 5.224905 5.020772 11.777651 10.558065 10.452904 10.221614 10.146166 11.562171 4.881970 6.122492 5.822248 6.259013 6.064444 6.304344 7.419821 1.786353 0.000000 3.236431 2.903788 4.225891 7.886504 2.100852 8.371215 3.598140 9.348064 4.465092 5.526535 9.775579 9.911420 5.247768 6.019080 7.470336 6.509534 1.091664 9.823137 4.103091 5.305985 4.245606 10.866811 9.545479 9.452480 9.602952 9.769026 10.994277 4.802171 5.835768 6.061117 5.517063 6.482783 6.489903 7.509499 1.793133 1.784483 0.000000 C10H20NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.1500609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;7;3;4;5;6;2;1;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8546,-1.3957,-2.0217;2.1148,-.3987,-.3663;1.3429,-1.0196,.9643;-2.9769,-.0775,-.5335;3.5582,-.4907,.344;-2.9757,-.7808,1.616;1.7795,1.2123,-.4728;-4.4354,.1036,-.5159;1.7937,2.0895,.72;-.0032,-.9916,1.2597;-4.8807,-.0213,-1.9606;-4.7624,1.453,.1039;1.8615,3.5495,.3005;-.9207,-.5911,.3573;-2.3629,-.5112,.591;-.2033,-1.4641,2.6563;4.7333,.0356,-.3304;-4.8582,-.7044,.0832;2.6669,1.8234,1.318;.9029,1.9074,1.3311;1.068,1.4515,-1.1551;-5.9669,.0845,-2.0169;-4.6061,-.9966,-2.3692;-4.425,.7607,-2.5743;-4.3145,2.2588,-.4843;-4.393,1.5151,1.1291;-5.8461,1.5952,.1181;2.7734,3.7523,-.267;1,3.8164,-.319;1.8536,4.19,1.1862;-.6115,-.3022,-.6367;.3489,-.8089,3.3367;.2184,-2.469,2.7541;-1.2525,-1.4789,2.9316;4.646,1.1166,-.4487;5.5735,-.2039,.3176;4.8634,-.4456,-1.3016; 0.5666541 0.1855403 0.1822967 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= 859 RedAO= T EigKep= 1.26D-06 NBF= 859 NBsUse= 859 1.00D-06 EigRej= -1.00D+00 NBFU= 859 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= 954 954 954 954 954 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1488.70271293549 -1488.78107994518 -0.078367009684 -1488.77916930017 0.001910645007 -1488.78303569458 -0.003866394408 -1488.78307491092 -0.000039216346 -1488.78308018763 -0.000005276704 -1488.78308094136 -0.000000753738 -1488.78308098671 -0.000000045345 -1488.78308099758 -0.000000010875 -1488.78308099793 -0.000000000347 -1488.78308099788 0.000000000046 -1488.78308099792 -0.000000000032 -1488.78308100 12 1.484169895292e+03 -6.701488481869e+03 2.132419909111e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322757014 LenY= 11321832532 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. PT7764.100S 2024-09-24T05:25:09.000 -88.81173 -77.18716 -19.17907 -19.16635 -19.16289 -19.11419 -14.32936 -10.30997 -10.27268 -10.22862 -10.22170 -10.20348 -10.17859 -10.16759 -10.15685 -10.15560 -10.15496 -7.89920 -6.66495 -5.86271 -5.85649 -5.85627 -4.82817 -4.82709 -4.82491 -1.10324 -1.09609 -1.05106 -1.01851 -0.91917 -0.81808 -0.79392 -0.76423 -0.73268 -0.72133 -0.70255 -0.69099 -0.65173 -0.62228 -0.62123 -0.56925 -0.55668 -0.52948 -0.51965 -0.50761 -0.48725 -0.47738 -0.47479 -0.46502 -0.45884 -0.45562 -0.44839 -0.44126 -0.42677 -0.41746 -0.41141 -0.39717 -0.39411 -0.39049 -0.38845 -0.38557 -0.37456 -0.37076 -0.36431 -0.35880 -0.35352 -0.35193 -0.33661 -0.32381 -0.30972 -0.29145 -0.28250 -0.26571 -0.25430 -0.25097 -0.04999 -0.00230 0.01119 0.01446 0.01850 0.02182 0.02302 0.02917 0.03418 0.03552 0.03890 0.04380 0.04533 0.04991 0.05462 0.05889 0.06176 0.06373 0.06746 0.07187 0.07419 0.07540 0.07704 0.08010 0.08140 0.08756 0.09075 0.09722 0.09773 0.10165 0.10508 0.10911 0.11211 0.11488 0.11664 0.12183 0.12382 0.12940 0.13166 0.13351 0.13893 0.14562 0.14903 0.15467 0.15754 0.15878 0.16179 0.16447 0.16793 0.17086 0.17450 0.17742 0.18066 0.18894 0.19007 0.19201 0.19627 0.19714 0.20660 0.20793 0.21045 0.21247 0.21608 0.21932 0.22346 0.22591 0.22733 0.23376 0.23633 0.23842 0.24138 0.24494 0.24599 0.25004 0.25686 0.26042 0.26114 0.26331 0.27076 0.27325 0.27613 0.27858 0.28676 0.28763 0.29012 0.29507 0.29820 0.30076 0.30297 0.30992 0.31434 0.31497 0.32077 0.32503 0.32801 0.32904 0.33548 0.33928 0.34043 0.34374 0.34725 0.35231 0.35836 0.36189 0.36211 0.36587 0.36954 0.37348 0.37587 0.38037 0.38298 0.38842 0.39441 0.39700 0.40021 0.40667 0.41455 0.41876 0.42628 0.43121 0.43531 0.43951 0.44568 0.44949 0.45019 0.45494 0.46166 0.46728 0.47164 0.47205 0.47672 0.48217 0.48353 0.49305 0.49763 0.50252 0.50502 0.50822 0.52165 0.53072 0.53380 0.53726 0.53895 0.54293 0.55235 0.55702 0.56020 0.56215 0.56549 0.57136 0.57988 0.58127 0.58687 0.59683 0.60039 0.60622 0.60806 0.60912 0.61588 0.61732 0.62553 0.63381 0.63464 0.64133 0.64679 0.64840 0.65309 0.66188 0.67066 0.67117 0.67413 0.68061 0.68185 0.68737 0.69040 0.69713 0.70027 0.70259 0.70768 0.71305 0.71501 0.72288 0.72675 0.73346 0.73652 0.74245 0.74957 0.75168 0.76048 0.76134 0.76742 0.78020 0.78247 0.78986 0.79362 0.80178 0.80808 0.80968 0.81794 0.82964 0.83215 0.83520 0.84413 0.85062 0.85353 0.86014 0.87196 0.87291 0.87907 0.88495 0.89596 0.90177 0.90653 0.91114 0.91861 0.92128 0.93264 0.94420 0.95340 0.95458 0.96055 0.96743 0.97319 0.98519 0.98984 1.00296 1.00379 1.01244 1.01750 1.02249 1.02780 1.03162 1.03736 1.03914 1.04355 1.05144 1.05481 1.06283 1.06455 1.07154 1.08134 1.08471 1.08858 1.09399 1.09833 1.10502 1.10670 1.11149 1.11564 1.12138 1.12614 1.13126 1.13704 1.14278 1.14378 1.14888 1.15185 1.15415 1.16283 1.16602 1.17315 1.17600 1.18193 1.18821 1.19160 1.19665 1.19942 1.21003 1.21773 1.22114 1.22923 1.23187 1.23867 1.24485 1.24859 1.25295 1.25626 1.26622 1.27128 1.27865 1.27950 1.28905 1.29610 1.30446 1.30590 1.31530 1.31741 1.31973 1.32494 1.32977 1.33129 1.33835 1.34793 1.35056 1.35425 1.36178 1.36615 1.37264 1.38340 1.38706 1.39213 1.40070 1.40515 1.40773 1.41586 1.42597 1.43236 1.43479 1.43830 1.44813 1.45730 1.46567 1.46956 1.47610 1.48299 1.49099 1.49658 1.50828 1.51326 1.51869 1.52625 1.52909 1.54004 1.54958 1.55366 1.56735 1.57599 1.57802 1.58655 1.59532 1.60309 1.60541 1.62627 1.63924 1.65293 1.65517 1.66647 1.67849 1.68179 1.69029 1.69998 1.71568 1.71796 1.72248 1.72745 1.73407 1.74032 1.75503 1.77159 1.77994 1.79400 1.79872 1.81144 1.83252 1.84707 1.85505 1.85852 1.87764 1.90221 1.91452 1.91722 1.93528 1.93751 1.94413 1.95128 1.96527 1.96900 1.97629 1.98883 1.99631 1.99889 2.00684 2.01317 2.02480 2.03104 2.03934 2.04657 2.06988 2.07685 2.07967 2.08529 2.09445 2.10535 2.10575 2.10865 2.12488 2.13334 2.14916 2.15495 2.15966 2.17903 2.19056 2.20423 2.21202 2.21778 2.22968 2.23518 2.24641 2.26176 2.26786 2.27979 2.29233 2.29962 2.32011 2.32273 2.33589 2.37094 2.38396 2.39141 2.40826 2.41521 2.43099 2.45522 2.46516 2.47666 2.50130 2.55907 2.56231 2.60268 2.64930 2.66077 2.67295 2.69772 2.70202 2.70798 2.73993 2.75416 2.76941 2.77874 2.78959 2.79081 2.79870 2.80354 2.81133 2.81991 2.83245 2.84970 2.85468 2.86502 2.88180 2.89068 2.90116 2.90470 2.92172 2.93264 2.93868 2.94271 2.95211 2.95477 2.96054 2.96911 2.97741 2.98898 2.99534 3.00509 3.01956 3.03732 3.04515 3.04796 3.06104 3.07415 3.08764 3.09079 3.10675 3.10830 3.11619 3.12220 3.15038 3.15512 3.16701 3.17626 3.20599 3.20998 3.21659 3.22118 3.23073 3.23660 3.24884 3.25447 3.25734 3.26830 3.29119 3.29905 3.29998 3.32441 3.32895 3.33462 3.34232 3.34867 3.36126 3.36919 3.38253 3.38709 3.40359 3.40548 3.42152 3.44014 3.45300 3.46807 3.48101 3.49485 3.52085 3.54667 3.54720 3.56250 3.57163 3.58407 3.58659 3.59320 3.59910 3.60796 3.62444 3.63133 3.64372 3.64745 3.65820 3.66828 3.68006 3.70200 3.70423 3.70981 3.72583 3.74365 3.75019 3.76787 3.79734 3.80628 3.81913 3.83243 3.84728 3.86614 3.87287 3.88904 3.90491 3.91354 3.91705 3.93019 3.94727 3.96320 3.97290 3.98025 4.00514 4.01819 4.03635 4.04352 4.06470 4.10215 4.12720 4.13364 4.16031 4.16841 4.19859 4.20002 4.21921 4.24170 4.25005 4.26549 4.26929 4.28081 4.29202 4.29819 4.30518 4.31343 4.31648 4.32285 4.32849 4.33320 4.33814 4.34334 4.34841 4.36558 4.36995 4.37769 4.38788 4.39500 4.41045 4.41687 4.42083 4.43463 4.44042 4.44845 4.47150 4.47433 4.48311 4.50485 4.50802 4.51544 4.52322 4.53539 4.54860 4.55450 4.55958 4.56573 4.58069 4.58700 4.60760 4.62000 4.62326 4.64922 4.66206 4.66601 4.67192 4.68219 4.70098 4.71481 4.73740 4.74225 4.74521 4.76840 4.77497 4.79168 4.79901 4.81473 4.84825 4.86258 4.87164 4.88965 4.93261 4.96587 5.05291 5.07746 5.08625 5.11009 5.12192 5.13789 5.17382 5.18148 5.20871 5.23625 5.25380 5.27795 5.30058 5.31569 5.32700 5.35489 5.38305 5.38924 5.42732 5.45101 5.46732 5.49732 5.52168 5.53541 5.55829 5.56263 5.57089 5.59917 5.61665 5.62132 5.63454 5.68219 5.68703 5.73959 5.75260 5.75668 5.76811 5.77648 5.78394 5.78780 5.79008 5.80105 5.80422 5.82628 5.83002 5.84351 5.85782 5.86591 5.89574 5.90629 5.93615 5.96502 5.99802 6.05922 6.11236 6.20772 6.25246 6.32335 6.33860 6.36647 6.48449 6.58116 6.75906 7.02431 7.07190 7.14610 7.17718 7.17897 7.20351 7.21949 7.24924 7.26602 7.27824 7.29786 7.30560 7.34145 7.34711 7.38947 7.39908 7.41616 7.43312 7.45511 7.49364 7.51302 7.53484 7.58139 7.67812 7.70995 7.73108 7.73741 7.79282 7.80159 7.89719 7.90504 7.92551 7.93022 7.93780 7.97294 7.99159 8.00052 8.06767 8.11614 8.13227 8.13798 8.17286 8.18151 8.20067 8.23619 8.24361 8.28418 8.30166 8.36721 8.45494 8.47982 8.53084 8.56549 8.69729 10.35550 10.45492 10.64016 10.90884 11.09967 14.31787 14.36425 14.37778 14.39921 14.40136 14.42695 14.43139 14.44002 14.45541 14.46888 14.50623 14.51118 14.52448 14.57647 14.67624 14.74115 14.77992 14.79580 14.89622 14.95757 15.06030 15.07761 15.21050 17.51979 17.53875 17.84386 24.23517 24.26941 24.27707 24.35895 24.42575 24.49773 24.54800 24.56628 25.09627 25.68417 35.87248 50.14281 50.21485 50.23963 50.47526 164.27975 189.39132 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.816903 1.281100 -0.586570 -0.522876 -0.497668 -0.792961 -0.716785 0.179393 -0.008672 0.557319 -0.465623 -0.414165 -0.495566 0.140537 0.152147 -0.332902 -0.168968 0.167800 0.183980 0.206200 0.237925 0.168371 0.148699 0.169396 0.170947 0.164372 0.171134 0.157805 0.161746 0.159837 0.149146 0.175097 0.175135 0.194802 0.197023 0.171205 0.178546 -0.00000 1.5024 6.4813 1.0751 6.7395 -99.2779 -117.3179 -125.7778 6.2890 14.0195 -3.1419 14.8467 -3.1934 -11.6533 6.2890 14.0195 -3.1419 26.7555 20.8905 29.0511 -0.3686 44.3420 -37.6381 3.5854 9.6034 14.5180 -9.2189 -5139.2191 -1450.8240 -1300.5031 3.7403 162.3784 48.3609 -26.2560 77.8887 -31.1992 -1290.0987 -1328.8609 -449.3020 18.0067 35.8556 6.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Single Point Propetamphos CONF158 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1488.783081 RMSD=3.289e-09 Dipole=-0.8924055,2.0538905,-1.41974 Quadrupole=11.9508579,-1.5200666,-10.4307913,1.5687103,10.3796477,0.25639 PG=C01 [X(C10H20N1O4P1S1)] 0 -1.6573489924 -0.6251209647 2.5311563807 0 -2.0345947851 -0.4524200197 0.6258432202 0 -1.1932833992 -1.4875088568 -0.3603630971 0 2.9818287735 0.461846975 0.3880056861 0 -3.4562864392 -0.9914280031 0.092359676 0 3.0657850816 -1.0763349112 -1.2677751341 0 -1.894889602 1.0797408924 0.0323220585 0 4.4080165532 0.7763498619 0.223285473 0 -2.0137530863 1.3660454342 -1.415539462 0 0.1398441321 -1.440037842 -0.7074745036 0 4.8645554123 1.3204934454 1.5636550533 0 4.5711169004 1.7662974729 -0.9192586563 0 -2.2563147062 2.8500481489 -1.6417287529 0 1.0023687743 -0.5996015306 -0.1022210253 0 2.4246259637 -0.4689197779 -0.4200009782 0 0.3956516823 -2.431589021 -1.7869237725 0 -4.6862691981 -0.3616654773 0.5430349645 0 4.9248909999 -0.1573810001 -0.0036297438 0 -2.8485538155 0.7795598407 -1.8029898207 0 -1.1072700738 1.0418873106 -1.9383264758 0 -1.2175491874 1.6597815981 0.5156843805 0 5.9301828191 1.5577733585 1.5160444331 0 4.7087816735 0.5843526771 2.3556231838 0 4.3181306463 2.2334373895 1.8163288254 0 4.0296391393 2.6908042618 -0.7000178042 0 4.1973366452 1.3504129919 -1.856674954 0 5.6299445847 2.0064381897 -1.045942579 0 -3.1861268084 3.1721901424 -1.1659772569 0 -1.4332777283 3.4450183861 -1.2344995229 0 -2.3249236441 3.0549082998 -2.7132278655 0 0.6603933938 0.0453034767 0.6940941976 0 -0.2308946138 -2.1880886863 -2.6502442681 0 0.0975618147 -3.4236086812 -1.4344521564 0 1.439195504 -2.446535719 -2.083032331 0 -4.7293052476 0.6711689774 0.1941588192 0 -5.4914706269 -0.9415337663 0.0974672581 0 -4.7581289584 -0.4003394036 1.6316444184