Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Phosphamidon_E CONF75 gas EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 79 79 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H19ClNO5P)] C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 280.53746099999984 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3017,-2.2295,.9044;2.2338,-.1392,-.2988;.7315,-.437,-.8159;-1.0507,.6398,1.9104;2.6598,.755,-1.5399;2.0913,.9375,.8648;3.0454,-1.3178,.0381;-1.9662,1.1513,-.0901;-2.1486,2.5394,.3054;-2.4341,.766,-1.4078;-1.3758,.3157,.7854;-.9051,3.3773,.0494;-3.9193,.4351,-1.4309;-1.1326,-1.0987,.3344;-.0483,-1.4701,-.3406;.3543,-2.8448,-.7372;3.9833,1.2723,-1.6013;2.202,.5623,2.2403;-2.9968,2.9362,-.2557;-2.4215,2.5793,1.3591;-2.2152,1.587,-2.0946;-1.8608,-.0844,-1.7692;-1.0802,4.4145,.3367;-.0599,3.0034,.6249;-.6267,3.3651,-1.0054;-4.1354,-.4171,-.7876;-4.5258,1.2753,-1.0911;-4.2384,.1845,-2.4427;.5261,-2.8884,-1.8137;1.2849,-3.1324,-.2487;-.4113,-3.571,-.4804;4.1394,2.0479,-.8505;4.1057,1.708,-2.5895;4.7279,.4864,-1.4668;2.3397,1.483,2.8005;3.0565,-.0927,2.4037;1.29,.0789,2.5817; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476512/Gau-54116.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476512/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Phosphamidon_E CONF75 gas 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 35 31 16 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 34.9688527 30.9737634 15.9949146 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 3 1 0 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 -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 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7235 1.6165 1.5879 1.5917 1.4701 1.3788 1.215 1.4223 1.4301 1.4548 1.4504 1.3466 1.5212 1.0916 1.0893 1.5218 1.0925 1.0874 1.5043 1.0904 1.0887 1.091 1.0894 1.0906 1.0902 1.3301 1.4864 1.091 1.0897 1.086 1.0907 1.087 1.0909 1.0865 1.089 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 95.9145 105.9796 116.0201 102.3808 118.8486 115.0997 123.5976 119.2192 121.247 117.3859 118.0514 124.5626 112.1694 107.7279 109.2318 110.3912 110.3246 106.8177 112.7291 107.8701 109.853 110.4539 109.8423 105.8471 123.6301 119.0188 117.3443 110.3823 110.8819 111.4101 108.1895 107.845 108.008 110.7812 111.7436 110.4711 107.9615 108.0715 107.6704 114.0862 122.5188 123.1219 115.2637 116.5977 127.9145 110.0562 110.846 111.3732 107.2956 108.5165 108.6317 111.2293 106.8459 111.5857 108.9407 109.2524 108.9039 106.4636 111.2764 110.7147 109.4431 108.738 110.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 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 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 161.581 -93.7114 35.3981 -178.2361 73.9396 -54.1395 103.2577 -156.8034 -26.3882 114.107 -70.897 -70.18 171.0395 52.1033 164.9564 45.7754 -77.0169 -95.8345 25.8511 141.5237 84.0529 -154.2615 -38.5889 -83.7992 38.4189 153.3455 96.3215 -141.4604 -26.5339 3.9576 -177.0076 -176.1638 2.871 178.8487 -61.2725 59.0586 58.6996 178.5784 -61.0905 -59.1304 60.7484 -178.9205 -62.2316 58.1963 178.0446 177.0166 -62.5556 57.2927 60.6297 -178.9425 -59.0941 79.3352 -94.7915 -99.7457 86.1276 175.1049 0.7784 -11.2559 174.4176 -48.8405 69.6935 -169.2333 125.4211 -116.0448 5.0283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 831 544 1862.4479324891 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= 526 RedAO= T EigKep= 1.83D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 22 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00206 0.00252 0.00466 0.00479 0.00621 0.01074 0.01095 0.01356 0.01652 0.01795 0.02019 0.02362 0.02541 0.03274 0.04225 0.04351 0.04707 0.05334 0.05449 0.05616 0.05652 0.05692 0.05714 0.05866 0.07329 0.07604 0.07836 0.09435 0.09642 0.10238 0.10255 0.10662 0.10717 0.12785 0.12974 0.13495 0.14110 0.14910 0.15719 0.15847 0.15981 0.15990 0.16000 0.16000 0.16003 0.16007 0.16012 0.16015 0.16030 0.16057 0.16077 0.16287 0.16388 0.19802 0.21235 0.22097 0.22331 0.23044 0.23886 0.24788 0.24812 0.25046 0.25078 0.25844 0.26195 0.28149 0.30258 0.30498 0.32753 0.33248 0.33679 0.34522 0.34593 0.34634 0.34687 0.34707 0.34716 0.34737 0.34777 0.34794 0.34839 0.34876 0.34909 0.34936 0.34986 0.35125 0.35190 0.35258 0.35344 0.36197 0.37185 0.38391 0.39373 0.41716 0.46049 0.47765 0.48718 0.52890 0.54057 0.57856 0.67426 0.87194 0.94976 0.99653 -1.70815515e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.30913 3.06552 3.01193 3.02271 2.79325 2.65021 2.31944 2.72838 2.75036 2.77659 2.77348 2.55886 2.89167 2.06587 2.05911 2.89044 2.06532 2.05467 2.85984 2.06667 2.06206 2.06682 2.06445 2.06597 2.06685 2.52326 2.81478 2.06872 2.06558 2.05601 2.06407 2.05603 2.06447 2.05762 2.06107 2.05817 1.68421 1.86607 2.01019 1.78436 2.07943 1.99962 2.14933 2.08328 2.13012 2.04960 2.05773 2.17550 1.94609 1.87890 1.88550 1.93997 1.92768 1.88334 1.96249 1.86723 1.91200 1.93152 1.93313 1.85319 2.15845 2.07044 2.05429 1.92657 1.92138 1.93945 1.90234 1.88833 1.88470 1.92783 1.94035 1.92646 1.88787 1.89177 1.88815 1.99327 2.12807 2.15672 2.01037 2.00862 2.26049 1.90787 1.91149 1.94420 1.87802 1.90656 1.91447 1.92117 1.84843 1.92994 1.92009 1.92552 1.91734 1.84746 1.91983 1.89735 1.92689 1.92359 1.94598 2.88250 -1.56934 0.67429 3.01554 1.11437 -1.11004 1.80219 -2.72208 -0.44754 1.88462 -1.34048 -1.12725 3.08102 1.00474 2.62694 0.54521 -1.59005 -1.56153 0.57068 2.60035 1.55284 -2.59813 -0.56846 -1.59395 0.53008 2.53173 1.57689 -2.58227 -0.58062 0.07598 -3.06350 -3.09498 0.04872 -3.13458 -1.03368 1.05348 1.05199 -3.13029 -1.04313 -1.03794 1.06297 -3.13306 -1.09727 0.99869 3.09410 3.09890 -1.08832 1.00708 1.04842 -3.13880 -1.04340 1.24403 -1.79053 -1.89956 1.34906 3.04867 0.00516 -0.20798 3.03170 -0.98755 1.06602 -3.09618 2.05604 -2.17359 -0.05259 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00003 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00018 0.00020 0.00019 0.00012 0.00011 0.00014 0.00004 0.00005 0.00003 -0.00007 -0.00015 -0.00022 -0.00022 -0.00022 0.00043 0.00041 0.00038 -0.00005 -0.00007 -0.00007 -0.00007 -0.00009 -0.00010 -0.00027 -0.00029 -0.00032 -0.00024 -0.00026 -0.00029 0.00003 -0.00002 0.00001 -0.00004 0.00010 0.00009 0.00009 0.00012 0.00012 0.00011 0.00012 0.00012 0.00012 -0.00002 -0.00003 -0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00009 0.00006 0.00014 0.00011 -0.00005 0.00004 -0.00002 0.00008 -0.00043 -0.00040 -0.00041 -0.00053 -0.00050 -0.00050 3.30918 3.06555 3.01194 3.02272 2.79325 2.65028 2.31944 2.72841 2.75037 2.77659 2.77349 2.55886 2.89167 2.06587 2.05912 2.89044 2.06532 2.05467 2.85983 2.06667 2.06206 2.06682 2.06445 2.06598 2.06686 2.52326 2.81477 2.06873 2.06557 2.05602 2.06406 2.05603 2.06447 2.05761 2.06107 2.05817 1.68423 1.86607 2.01021 1.78438 2.07941 1.99960 2.14927 2.08325 2.13009 2.04962 2.05772 2.17548 1.94608 1.87889 1.88551 1.93997 1.92769 1.88334 1.96250 1.86721 1.91201 1.93151 1.93316 1.85317 2.15847 2.07042 2.05429 1.92658 1.92138 1.93944 1.90233 1.88834 1.88471 1.92784 1.94034 1.92647 1.88787 1.89176 1.88815 1.99323 2.12804 2.15679 2.01034 2.00861 2.26052 1.90789 1.91150 1.94420 1.87804 1.90653 1.91446 1.92115 1.84842 1.92993 1.92011 1.92553 1.91735 1.84744 1.91982 1.89737 1.92692 1.92355 1.94599 2.88268 -1.56913 0.67448 3.01565 1.11448 -1.10990 1.80223 -2.72202 -0.44751 1.88455 -1.34064 -1.12747 3.08080 1.00452 2.62737 0.54563 -1.58967 -1.56157 0.57062 2.60028 1.55277 -2.59822 -0.56856 -1.59421 0.52979 2.53141 1.57665 -2.58253 -0.58091 0.07602 -3.06352 -3.09497 0.04868 -3.13448 -1.03359 1.05358 1.05211 -3.13018 -1.04301 -1.03782 1.06308 -3.13294 -1.09729 0.99867 3.09407 3.09890 -1.08832 1.00708 1.04844 -3.13879 -1.04338 1.24412 -1.79048 -1.89942 1.34916 3.04861 0.00521 -0.20800 3.03178 -0.98798 1.06562 -3.09659 2.05551 -2.17408 -0.05310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001444 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.475873e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7511 1.6222 1.5938 1.5996 1.4781 1.4024 1.2274 1.4438 1.4554 1.4693 1.4677 1.3541 1.5302 1.0932 1.0896 1.5296 1.0929 1.0873 1.5134 1.0936 1.0912 1.0937 1.0925 1.0933 1.0937 1.3353 1.4895 1.0947 1.0931 1.088 1.0923 1.088 1.0925 1.0888 1.0907 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 96.4983 106.918 115.1755 102.2365 119.1428 114.5699 123.1474 119.3634 122.0468 117.4335 117.8995 124.6468 111.5026 107.6533 108.0311 111.1522 110.4478 107.9076 112.4422 106.9843 109.5495 110.6681 110.7603 106.1798 123.6703 118.6274 117.7022 110.3846 110.087 111.1222 108.996 108.1936 107.9854 110.4564 111.1739 110.378 108.1673 108.3903 108.1831 114.2057 121.9296 123.5707 115.1856 115.0853 129.5167 109.3132 109.5205 111.3946 107.6027 109.2376 109.6911 110.0747 105.907 110.5775 110.0133 110.3242 109.8554 105.8514 109.9979 108.7103 110.4028 110.2136 111.4962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 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 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 165.1552 -89.9164 38.6338 172.7777 63.8487 -63.6006 103.2581 -155.9637 -25.6422 107.981 -76.804 -64.5869 176.5294 57.5672 150.5124 31.2384 -91.1032 -89.4689 32.6976 148.9891 88.9714 -148.862 -32.5705 -91.3265 30.3715 145.0572 90.349 -147.9529 -33.2673 4.3535 -175.5258 -177.3292 2.7915 -179.5983 -59.2255 60.3601 60.2747 -179.3525 -59.7669 -59.4694 60.9035 -179.5109 -62.8691 57.2209 177.2787 177.5539 -62.3562 57.7016 60.0701 -179.84 -59.7821 71.2779 -102.5901 -108.8366 77.2954 174.6757 0.2958 -11.9162 173.7039 -56.5824 61.0782 -177.3979 117.8021 -124.5373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0438228497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3017,-2.2295,.9044;2.2338,-.1392,-.2988;.7315,-.437,-.8159;-1.0507,.6398,1.9104;2.6598,.755,-1.5399;2.0913,.9375,.8648;3.0454,-1.3178,.0381;-1.9662,1.1513,-.0901;-2.1486,2.5394,.3054;-2.4341,.766,-1.4078;-1.3758,.3157,.7854;-.905,3.3773,.0494;-3.9193,.4351,-1.4309;-1.1326,-1.0987,.3344;-.0483,-1.4701,-.3406;.3543,-2.8448,-.7372;3.9833,1.2723,-1.6013;2.202,.5623,2.2403;-2.9968,2.9362,-.2557;-2.4214,2.5793,1.3591;-2.2152,1.587,-2.0946;-1.8608,-.0844,-1.7693;-1.0802,4.4145,.3367;-.0599,3.0034,.6249;-.6267,3.3651,-1.0054;-4.1354,-.4171,-.7876;-4.5258,1.2754,-1.0911;-4.2384,.1845,-2.4427;.5261,-2.8884,-1.8137;1.2849,-3.1324,-.2487;-.4113,-3.571,-.4804;4.1394,2.0479,-.8505;4.1057,1.708,-2.5895;4.7279,.4864,-1.4668;2.3398,1.483,2.8005;3.0565,-.0927,2.4037;1.29,.0789,2.5817; 0.000000 5.136927 0.000000 3.920781 1.616535 0.000000 3.287824 4.034316 3.430547 0.000000 6.284802 1.587928 2.379857 5.068150 0.000000 5.415769 1.591670 2.561886 3.324876 2.477649 0.000000 5.493043 1.470108 2.619057 4.910796 2.633522 2.584530 0.000000 3.539977 4.398771 3.213570 2.258753 4.864040 4.173882 5.588308 0.000000 4.808797 5.171607 4.290822 2.718476 5.450660 4.566859 6.475104 1.454801 0.000000 3.786417 4.882506 3.437805 3.597280 5.095630 5.066921 6.038054 1.450412 2.482201 0.000000 2.711044 3.796265 2.751611 1.215031 4.678245 3.523330 4.772183 1.346607 2.402568 2.476509 0.000000 5.841098 4.726506 4.239862 3.313462 4.702177 3.949184 6.135995 2.469979 1.521232 3.358643 3.183829 0.000000 3.894849 6.282663 4.771586 4.408487 6.587748 6.453672 7.330569 2.474888 3.252375 1.521766 3.375734 4.464720 0.000000 1.723500 3.557305 2.288186 2.347914 4.618632 3.849840 4.194263 2.436682 3.777359 2.864648 1.504346 4.490842 3.637844 0.000000 2.684091 2.642187 1.378832 3.243930 3.704530 3.439097 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3.843542 2.168178 3.206214 5.106162 1.092458 3.137701 3.980392 4.853053 7.950188 6.856181 3.728739 4.245074 3.075960 2.513564 5.934375 5.504606 5.149775 0.000000 4.649273 6.668824 5.294133 4.605092 6.913925 6.604246 7.837504 2.748792 3.144986 2.177791 3.732474 4.429202 1.093266 4.282780 5.127934 6.233445 8.137087 7.288514 2.559489 3.646398 2.540588 3.079162 5.026549 5.135457 4.456930 1.770161 0.000000 4.741400 6.487150 4.957501 5.431459 6.582751 6.841009 7.557739 3.431341 4.259693 2.168145 4.309834 5.252169 1.093732 4.323781 4.791408 5.595013 7.895003 7.714433 3.848530 4.979035 2.499758 2.511239 6.023079 5.856388 4.960428 1.773031 1.771370 0.000000 3.937988 3.729341 2.686808 5.423998 4.407196 5.045194 3.713544 4.987298 6.375945 4.569549 4.538859 6.678548 5.236456 3.227622 2.120296 1.094720 5.724207 5.723249 6.931714 6.916611 5.214284 3.535618 7.771198 6.368575 6.412583 4.937870 6.280308 5.355822 0.000000 4.004791 3.092694 2.721813 5.036193 4.237541 4.300285 2.517344 5.324090 6.598209 5.381068 4.507116 6.761150 6.234511 3.261803 2.121673 1.093057 5.362802 4.633285 7.371824 6.944956 6.060888 4.480223 7.814251 6.187436 6.687233 5.866880 7.170914 6.601032 1.765479 0.000000 2.750810 4.342584 3.371282 4.897073 5.469280 5.306027 4.138721 5.060069 6.474351 4.986602 4.238342 7.027776 5.421280 2.736611 2.141201 1.087995 6.761999 5.556854 7.105707 6.753489 5.874317 4.163633 8.093591 6.643204 7.031289 4.806593 6.368530 5.765445 1.779611 1.783237 0.000000 7.805241 2.918936 4.160209 5.858327 2.088100 2.724315 3.715732 5.738607 5.815476 6.161886 5.730104 4.609720 7.690877 6.096365 5.447299 6.235268 1.092258 3.799492 6.603983 6.338441 5.898516 5.853177 5.109427 3.886823 4.290337 8.113863 8.158581 8.150822 6.396870 5.912817 7.244042 0.000000 8.344645 3.506304 4.404752 6.907084 2.032085 3.990141 4.244090 6.289982 6.535418 6.297597 6.483512 5.409714 7.782174 6.625905 5.772937 6.340404 1.088006 5.260259 7.145664 7.272100 5.896115 5.834175 5.987553 4.954849 4.754258 8.296482 8.359619 8.007886 6.194108 6.085094 7.419159 1.786114 0.000000 8.007018 2.874059 4.234945 6.689042 2.094470 3.469866 3.034421 6.617712 7.029231 6.842917 6.438193 6.033195 8.327271 6.384354 5.420339 5.781921 1.092473 4.428212 7.827656 7.588022 6.708831 6.264487 6.693806 5.305543 5.636486 8.633209 8.980365 8.673076 5.827288 5.248252 6.824515 1.793164 1.784566 0.000000 6.314382 3.489391 4.494030 3.735499 4.375368 2.041951 3.923232 5.097120 5.080973 6.257717 4.411353 4.436543 7.536496 5.040336 5.017551 6.022963 4.477965 1.088844 6.152399 4.916886 6.490937 6.206007 4.859222 3.354590 4.989578 7.587178 7.819128 8.391930 6.764207 5.704072 6.638418 3.795338 5.457368 4.704973 0.000000 5.674181 2.771211 3.882801 3.989621 4.063517 2.096081 2.570676 5.385676 5.834772 6.347830 4.445827 5.422965 7.587158 4.508866 4.178423 4.822675 4.370268 1.090670 6.913028 5.782649 6.757933 6.015677 6.100357 4.382609 5.798988 7.470602 8.085571 8.362823 5.630974 4.284890 5.409056 4.081192 5.448430 4.288529 1.789737 0.000000 4.580615 3.161884 3.608971 2.287891 4.461852 2.078817 3.586655 4.032410 4.381608 5.229737 3.016804 4.275725 6.332097 3.485863 3.691768 4.742422 5.088015 1.089138 5.467444 4.148029 5.731296 5.145399 4.946022 3.333744 4.888547 6.189338 6.681429 7.235734 5.611799 4.596492 5.180081 4.699542 6.064161 5.356555 1.786424 1.801767 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6892,-2.1335,.6577;2.0929,-.4327,-.1964;.6248,-.5769,-.8714;-1.242,.4568,1.9814;2.7162,.5104,-1.3199;1.94,.5694,1.0409;2.7648,-1.7092,.1259;-1.7119,1.3191,-.0725;-1.6909,2.6882,.4604;-1.9997,1.1544,-1.5023;-1.4338,.3035,.7788;-.295,3.3073,.3613;-3.492,.9653,-1.7795;-1.3547,-1.0944,.2043;-.3053,-1.5519,-.483;-.0323,-2.9242,-.994;4.0253,1.0843,-1.1162;1.9011,.097,2.417;-2.423,3.274,-.1017;-2.0179,2.6509,1.4991;-1.6233,2.0468,-2.0086;-1.4258,.3185,-1.8949;-.2985,4.3221,.7689;.4232,2.7033,.9182;.0408,3.358,-.6783;-3.8549,.0493,-1.3076;-4.0753,1.8038,-1.3898;-3.6734,.8943,-2.8558;.0295,-2.898,-2.0866;.9337,-3.269,-.6163;-.8126,-3.6213,-.6957;4.0056,1.7711,-.2671;4.2579,1.628,-2.0295;4.7673,.2995,-.9524;2.3186,.902,3.0197;2.5042,-.8061,2.5186;.8636,-.0825,2.6956; 0.4463290 0.2841138 0.2326937 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= 543 543 543 543 543 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= 526 RedAO= T EigKep= 1.94D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 543 542 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 -1.74871876e-02 9.86964678e-01 -9.90913679e-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 17 15 8 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 -0.009798386 -0.008919654 0.004485896 -0.004974961 0.004536358 -0.004706305 0.004574429 0.006404785 -0.005068449 0.006807951 0.005236471 0.016926282 -0.005004115 -0.001542774 -0.002831635 0.000633498 0.004539559 -0.004699202 0.004650704 -0.006953810 0.002445391 -0.000208950 0.000793016 -0.000839695 -0.004544555 0.007042303 0.002168155 0.000439499 -0.001752671 -0.008517566 -0.002108671 -0.005226518 -0.007722071 0.003683716 0.002419280 -0.000447471 -0.004185708 -0.000721028 -0.000316258 0.003373537 0.004026566 -0.000753738 -0.005001572 -0.009522094 0.001383830 0.000423581 -0.004210919 -0.000970418 0.011590349 0.005259529 -0.002086808 0.000663824 -0.001525378 0.013260309 -0.000775874 0.000062819 -0.000851625 0.000724215 -0.001503504 0.001477321 0.000425291 0.001322201 -0.000376365 0.001500711 -0.000863297 0.000936982 -0.000721023 0.002210140 0.000651128 0.000951395 -0.001816669 0.001097331 0.000111198 -0.000600703 -0.001932517 0.000161929 -0.001528096 0.001377525 -0.000597252 0.001693332 0.000792389 -0.000415213 -0.000482798 -0.002446416 0.000602660 0.001328981 -0.002095952 0.002581153 0.000896715 0.000824893 -0.001455183 -0.000513051 0.000711776 -0.001389470 0.001269669 0.002069002 -0.000969199 0.000391553 -0.001477995 -0.000031313 -0.002294784 0.000370730 -0.000115317 0.002164304 -0.000027679 0.001794099 -0.001318244 -0.001833536 -0.003396978 -0.000301589 -0.000977240 0.016926282 0.003979897 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.33227957778 -1625.33228011845 -0.000000540672 -1625.33228011318 0.000000005269 -1625.33228012607 -0.000000012889 -1625.33228012668 -0.000000000607 -1625.33228012676 -0.000000000084 -1625.33228012660 0.000000000167 -1625.33228012661 -0.000000000010 -1625.33228012676 -0.000000000153 -1625.33228013 9 1.620470638275e+03 -7.569344401573e+03 2.455054174385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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) PT49920.400S Sun Sep 8 18:19:25 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O 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 0.504528 0.203159 -0.054566 -0.210964 -0.201061 -0.175783 -0.205596 0.244365 -0.228203 -0.163982 -1.185375 -0.384503 -0.509112 1.146653 -0.610486 -0.793189 -0.231597 -0.276298 0.140671 0.179842 0.155255 0.180531 0.141188 0.170133 0.132603 0.161019 0.138289 0.144956 0.173751 0.201970 0.164983 0.166266 0.163528 0.180435 0.155611 0.175844 0.205136 -0.00000 -101.56448 -77.20730 -19.17863 -19.16868 -19.16284 -19.09599 -19.09577 -14.35294 -10.28698 -10.26562 -10.24338 -10.24316 -10.22455 -10.21716 -10.20983 -10.18028 -10.17252 -10.16405 -9.47887 -7.24369 -7.23357 -7.23326 -6.68754 -4.85006 -4.84958 -4.84799 -1.12126 -1.06883 -1.05051 -1.04924 -0.98166 -0.94887 -0.88771 -0.79718 -0.78108 -0.75895 -0.74101 -0.72001 -0.71189 -0.65956 -0.65132 -0.62719 -0.57968 -0.55430 -0.53796 -0.53465 -0.50545 -0.49986 -0.49119 -0.48434 -0.47584 -0.46973 -0.45922 -0.45515 -0.45155 -0.44044 -0.43579 -0.43340 -0.41897 -0.41203 -0.40521 -0.40200 -0.39097 -0.38033 -0.37890 -0.37667 -0.37391 -0.36829 -0.36128 -0.35584 -0.34989 -0.34292 -0.33248 -0.32526 -0.30868 -0.30457 -0.27455 -0.25467 -0.25132 -0.02821 -0.01019 -0.00727 0.00063 0.00907 0.01245 0.01673 0.02706 0.03161 0.03281 0.03722 0.03934 0.04495 0.04928 0.05280 0.05912 0.06230 0.06424 0.06483 0.07346 0.07905 0.07959 0.08399 0.08933 0.09136 0.09600 0.10092 0.10323 0.10392 0.11032 0.11132 0.11364 0.11626 0.12116 0.12242 0.12684 0.12775 0.13322 0.13802 0.13907 0.14796 0.15098 0.15377 0.15950 0.16162 0.16408 0.16541 0.16710 0.17258 0.17641 0.18045 0.18237 0.18287 0.18746 0.19138 0.19841 0.19911 0.20139 0.20727 0.20926 0.21347 0.21547 0.21999 0.22351 0.22934 0.23272 0.23715 0.23723 0.24047 0.24865 0.25240 0.25709 0.25969 0.26487 0.27151 0.27355 0.28095 0.28251 0.28785 0.29311 0.29502 0.29781 0.30186 0.31463 0.31762 0.32596 0.32875 0.33578 0.33778 0.34146 0.34303 0.34715 0.35771 0.36201 0.36561 0.36645 0.37698 0.38186 0.38777 0.39094 0.40176 0.40593 0.42031 0.42333 0.42413 0.43234 0.44015 0.44391 0.44940 0.45389 0.46248 0.46705 0.47128 0.47897 0.48400 0.48559 0.49199 0.49658 0.49929 0.50301 0.52098 0.52587 0.53357 0.53553 0.54765 0.55301 0.55654 0.56187 0.57168 0.57664 0.58186 0.59400 0.60037 0.60254 0.61208 0.61760 0.62279 0.63138 0.63688 0.64747 0.66217 0.66643 0.66933 0.67451 0.68099 0.68141 0.69568 0.69657 0.70426 0.70865 0.71382 0.71918 0.72624 0.73257 0.74251 0.74504 0.74971 0.75523 0.77102 0.77281 0.77971 0.78208 0.79739 0.81055 0.82087 0.83264 0.84444 0.86823 0.87045 0.88236 0.90622 0.90904 0.92397 0.93520 0.94444 0.96402 0.96692 0.97184 0.97696 0.98287 1.00421 1.00818 1.02199 1.04181 1.04415 1.06442 1.06662 1.07320 1.08222 1.10171 1.12418 1.14293 1.14873 1.15724 1.17006 1.18771 1.18915 1.20755 1.20953 1.22097 1.24290 1.24751 1.25506 1.26068 1.26618 1.27090 1.29384 1.30455 1.31641 1.33257 1.34230 1.35077 1.35125 1.37839 1.38823 1.39815 1.41207 1.43076 1.43974 1.44557 1.46227 1.46586 1.47303 1.48426 1.48634 1.49778 1.50719 1.52380 1.53352 1.53389 1.54168 1.55392 1.55946 1.56235 1.56694 1.57496 1.58095 1.58496 1.58757 1.60009 1.60356 1.61593 1.62269 1.62866 1.63798 1.64782 1.66191 1.66765 1.67575 1.68904 1.69371 1.70191 1.70620 1.71908 1.72521 1.73345 1.73803 1.75604 1.76724 1.77243 1.78531 1.79690 1.80859 1.80974 1.82581 1.83425 1.84158 1.85160 1.86113 1.87719 1.89084 1.91022 1.92154 1.92469 1.95210 1.95519 1.96656 1.98236 2.00332 2.02910 2.04273 2.05644 2.09316 2.09450 2.10861 2.12252 2.14206 2.15830 2.16529 2.17679 2.18748 2.19553 2.22371 2.23058 2.24150 2.26672 2.27680 2.30121 2.31551 2.34334 2.35728 2.36721 2.38994 2.41213 2.42422 2.43450 2.45103 2.45993 2.46747 2.47729 2.47790 2.48713 2.50284 2.50743 2.51699 2.52768 2.53757 2.54145 2.54661 2.55819 2.56495 2.57207 2.58399 2.59342 2.61170 2.61602 2.62318 2.63318 2.64810 2.65170 2.66485 2.67468 2.68349 2.68870 2.70074 2.71007 2.73259 2.76054 2.76582 2.77634 2.79286 2.80102 2.82264 2.83793 2.86413 2.87580 2.88492 2.89367 2.89590 2.90504 2.91617 2.92297 2.93887 2.94558 2.96418 2.96905 2.97367 2.97978 3.01203 3.01384 3.03926 3.04611 3.07244 3.08632 3.09355 3.10805 3.13933 3.15384 3.16857 3.22613 3.24157 3.25974 3.30571 3.31946 3.38050 3.42230 3.43606 3.46122 3.52185 3.53512 3.61987 3.62998 3.69658 3.76940 3.77591 3.79392 3.80007 3.80363 3.80867 3.81898 3.82370 3.82877 3.83757 3.84454 3.86737 3.89799 3.99995 4.01467 4.03807 4.04730 4.18944 4.24060 4.25128 4.27543 4.87756 4.95815 5.01685 5.03303 5.06753 5.08773 5.10721 5.15845 5.17239 5.20468 5.23917 5.27406 5.31641 5.45898 5.50515 5.62212 5.82727 7.34320 9.81230 13.99587 14.03418 14.13494 23.59942 23.84988 23.89268 23.89743 23.91209 23.93179 23.96714 23.98226 24.00310 24.20131 25.94814 26.20466 26.69355 35.55978 49.90264 49.91307 49.92968 49.96752 50.05383 163.43999 215.81116 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 Cl P O 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 0.533570 0.113282 -0.078320 -0.215370 -0.180111 -0.204522 -0.174290 0.257344 -0.206683 -0.120216 -1.130750 -0.393126 -0.523033 1.178516 -0.824519 -0.697219 -0.225083 -0.270790 0.146237 0.183754 0.151644 0.176939 0.142341 0.166356 0.130634 0.158822 0.141472 0.144695 0.173147 0.200772 0.168514 0.172435 0.166123 0.180744 0.155023 0.184282 0.217386 -0.00000 2.09327073e-01 1.18134426e+00 -9.79884553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5321 3.0027 -2.4906 3.9373 -117.2546 -118.8273 -123.4457 5.9326 6.3316 0.3002 2.5880 1.0152 -3.6032 5.9326 6.3316 0.3002 57.2378 7.7262 -1.2175 -13.5312 48.3063 -16.3678 24.8311 -1.1322 -6.1293 -0.4295 -3466.5688 -2123.5874 -1099.6241 147.6186 -83.8223 27.7897 20.9782 41.4899 -6.1997 -987.3639 -764.7742 -536.2767 -26.8443 -20.0448 11.3378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3322801 2.712E-9 4.054E-6 1.5279046,1.9444218,-3.4723263,4.8931481,3.7876029,-0.1142353 C01 [X(C10H19Cl1N1O5P1)] -0.0286694 1.0886026 -1.1016752 -0.000003185 -0.000001134 0.000000738 0.000000962 -0.000015516 0.000003674 0.000006595 0.000004858 -0.000014874 0.000001355 -0.000004474 0.000000507 0.000001063 0.000009685 -0.000006137 0.000005964 0.000004088 0.000011186 -0.000002527 0.000005841 -0.000001419 -0.000005266 0.000008155 -0.000004361 0.000005804 -0.000003793 -0.000002077 -0.000001008 -0.000001439 0.000005667 0.000004462 0.000004241 0.000006258 -0.000001629 -0.000001261 0.000001013 0.000000976 0.000000871 -0.000000714 -0.000001093 -0.000001740 0.000000992 -0.000002448 -0.000012419 0.000011228 -0.000000451 0.000006190 -0.000002722 -0.000002189 -0.000004959 -0.000001110 -0.000000783 -0.000003287 -0.000010706 -0.000001381 0.000001169 0.000001388 -0.000000084 0.000001190 0.000001638 -0.000000723 0.000001331 -0.000000664 -0.000000210 0.000003390 -0.000001840 0.000001149 0.000001379 0.000001712 0.000001039 -0.000000053 0.000000105 0.000000935 0.000001118 0.000000019 -0.000001237 0.000000076 0.000001175 -0.000000994 0.000001657 0.000001944 -0.000001359 0.000000980 0.000000142 -0.000003245 -0.000002741 -0.000002196 -0.000000864 -0.000000351 -0.000001656 -0.000000113 -0.000001935 -0.000000261 -0.000000036 0.000000778 -0.000000070 0.000001129 0.000000159 -0.000001685 0.000001101 -0.000000846 -0.000000540 -0.000003183 0.000000786 0.000001503 0.000002122 -0.000000812 -0.000000637 -0.000000645 -0.000001181 0.000002780 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3288,-2.3154,1.1041;2.1041,-.1517,-.3654;.6152,-.5411,-.8783;-1.1215,.5544,2.0331;2.503,.7364,-1.6273;1.9282,.949,.7818;2.9601,-1.2974,.0081;-1.8709,1.1338,-.0371;-1.9819,2.5438,.3609;-2.2549,.7867,-1.4104;-1.3929,.2539,.8744;-.6911,3.3122,.0695;-3.7283,.3918,-1.5227;-1.1828,-1.1768,.4281;-.1451,-1.5746,-.312;.2587,-2.9501,-.7166;3.7395,1.4815,-1.6062;2.0672,.6223,2.1933;-2.8284,2.9753,-.1797;-2.2123,2.5767,1.4254;-2.0411,1.6598,-2.0321;-1.6131,-.0107,-1.7771;-.7911,4.3564,.3789;.1437,2.8606,.608;-.4538,3.2936,-.9981;-3.9287,-.5066,-.9343;-4.38,1.1904,-1.1582;-3.9894,.1871,-2.5648;.224,-3.0314,-1.8077;1.2896,-3.135,-.4039;-.397,-3.7007,-.2801;3.7032,2.2462,-.8271;3.8219,1.9504,-2.5845;4.5879,.813,-1.4425;2.4267,1.5304,2.6747;2.7883,-.1861,2.3198;1.089,.3497,2.5868; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Phosphamidon_E CONF75 gas EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3288,-2.3154,1.1041;2.1041,-.1517,-.3654;.6152,-.5411,-.8783;-1.1215,.5544,2.0331;2.503,.7364,-1.6273;1.9282,.949,.7818;2.9601,-1.2974,.0081;-1.8709,1.1338,-.0371;-1.9819,2.5438,.3609;-2.2549,.7867,-1.4104;-1.3929,.2539,.8744;-.6911,3.3122,.0695;-3.7283,.3918,-1.5227;-1.1828,-1.1768,.4281;-.1451,-1.5746,-.312;.2587,-2.9501,-.7166;3.7395,1.4815,-1.6062;2.0672,.6223,2.1933;-2.8284,2.9753,-.1797;-2.2123,2.5767,1.4254;-2.0411,1.6598,-2.0321;-1.6131,-.0107,-1.7771;-.7912,4.3564,.3789;.1437,2.8606,.608;-.4538,3.2936,-.9981;-3.9287,-.5066,-.9343;-4.38,1.1904,-1.1582;-3.9894,.1871,-2.5648;.224,-3.0314,-1.8077;1.2896,-3.135,-.4039;-.397,-3.7007,-.2801;3.7032,2.2462,-.8271;3.8219,1.9504,-2.5845;4.5879,.813,-1.4425;2.4267,1.5304,2.6747;2.7883,-.1861,2.3198;1.089,.3497,2.5868; Optimization Phosphamidon_E CONF75 gas 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 35 31 16 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 34.9688527 30.9737634 15.9949146 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 3 1 0 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 14.2400000 12.9400000 5.6000000 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 (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 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7511 1.6222 1.5938 1.5996 1.4781 1.4024 1.2274 1.4438 1.4554 1.4693 1.4677 1.3541 1.5302 1.0932 1.0896 1.5296 1.0929 1.0873 1.5134 1.0936 1.0912 1.0937 1.0925 1.0933 1.0937 1.3353 1.4895 1.0947 1.0931 1.088 1.0923 1.088 1.0925 1.0888 1.0907 1.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 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 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 96.4983 106.918 115.1755 102.2365 119.1428 114.5699 123.1474 119.3634 122.0468 117.4335 117.8995 124.6468 111.5026 107.6533 108.0311 111.1522 110.4478 107.9076 112.4422 106.9843 109.5495 110.6681 110.7603 106.1798 123.6703 118.6274 117.7022 110.3846 110.087 111.1222 108.996 108.1936 107.9854 110.4564 111.1739 110.378 108.1673 108.3903 108.1831 114.2057 121.9296 123.5707 115.1856 115.0853 129.5167 109.3132 109.5205 111.3946 107.6027 109.2376 109.6911 110.0747 105.907 110.5775 110.0133 110.3242 109.8554 105.8514 109.9979 108.7103 110.4028 110.2136 111.4962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 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 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 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 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 165.1552 -89.9164 38.6338 172.7777 63.8487 -63.6006 103.2581 -155.9637 -25.6422 107.981 -76.804 -64.5869 176.5294 57.5672 150.5124 31.2384 -91.1032 -89.4689 32.6976 148.9891 88.9714 -148.862 -32.5705 -91.3265 30.3715 145.0572 90.349 -147.9529 -33.2673 4.3535 -175.5258 -177.3292 2.7915 -179.5983 -59.2255 60.3601 60.2747 -179.3525 -59.7669 -59.4694 60.9035 -179.5109 -62.8691 57.2209 177.2787 177.5539 -62.3562 57.7016 60.0701 -179.84 -59.7821 71.2779 -102.5901 -108.8366 77.2954 174.6757 0.2958 -11.9162 173.7039 -56.5824 61.0782 -177.3979 117.8021 -124.5373 -3.0134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00107 0.00131 0.00168 0.00192 0.00266 0.00280 0.00288 0.00379 0.00418 0.00567 0.00629 0.01400 0.01742 0.02137 0.02315 0.04285 0.04341 0.04391 0.04453 0.04493 0.04535 0.04681 0.04897 0.05096 0.05451 0.05759 0.05964 0.07408 0.08117 0.08350 0.08511 0.08560 0.08625 0.08800 0.11561 0.11944 0.12136 0.12220 0.12239 0.12318 0.12349 0.12514 0.13543 0.13571 0.13962 0.14212 0.14432 0.14764 0.14857 0.15614 0.15926 0.16176 0.16512 0.17146 0.17485 0.18526 0.18731 0.18959 0.19166 0.19597 0.20338 0.21270 0.22354 0.23180 0.23553 0.24612 0.26438 0.27043 0.27898 0.28584 0.29133 0.30969 0.32254 0.32735 0.32971 0.33177 0.33249 0.33283 0.33318 0.33366 0.33395 0.33424 0.33450 0.33597 0.33809 0.34034 0.34122 0.34203 0.34335 0.34445 0.34578 0.35275 0.35373 0.35704 0.35820 0.36094 0.39243 0.40837 0.42465 0.45440 0.53818 0.56513 0.62979 0.68834 0.77938 Angle between quadratic step and forces= 73.54 degrees. 1 2 0.00076638 0.00000055 0.00000050 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.30913 3.06552 3.01193 3.02271 2.79325 2.65021 2.31944 2.72838 2.75036 2.77659 2.77348 2.55886 2.89167 2.06587 2.05911 2.89044 2.06532 2.05467 2.85984 2.06667 2.06206 2.06682 2.06445 2.06597 2.06685 2.52326 2.81478 2.06872 2.06558 2.05601 2.06407 2.05603 2.06447 2.05762 2.06107 2.05817 1.68421 1.86607 2.01019 1.78436 2.07943 1.99962 2.14933 2.08328 2.13012 2.04960 2.05773 2.17550 1.94609 1.87890 1.88550 1.93997 1.92768 1.88334 1.96249 1.86723 1.91200 1.93152 1.93313 1.85319 2.15845 2.07044 2.05429 1.92657 1.92138 1.93945 1.90234 1.88833 1.88470 1.92783 1.94035 1.92646 1.88787 1.89177 1.88815 1.99327 2.12807 2.15672 2.01037 2.00862 2.26049 1.90787 1.91149 1.94420 1.87802 1.90656 1.91447 1.92117 1.84843 1.92994 1.92009 1.92552 1.91734 1.84746 1.91983 1.89735 1.92689 1.92359 1.94598 2.88250 -1.56934 0.67429 3.01554 1.11437 -1.11004 1.80219 -2.72208 -0.44754 1.88462 -1.34048 -1.12725 3.08102 1.00474 2.62694 0.54521 -1.59005 -1.56153 0.57068 2.60035 1.55284 -2.59813 -0.56846 -1.59395 0.53008 2.53173 1.57689 -2.58227 -0.58062 0.07598 -3.06350 -3.09498 0.04872 -3.13458 -1.03368 1.05348 1.05199 -3.13029 -1.04313 -1.03794 1.06297 -3.13306 -1.09727 0.99869 3.09410 3.09890 -1.08832 1.00708 1.04842 -3.13880 -1.04340 1.24403 -1.79053 -1.89956 1.34906 3.04867 0.00516 -0.20798 3.03170 -0.98755 1.06602 -3.09618 2.05604 -2.17359 -0.05259 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00006 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00002 -0.00004 -0.00006 -0.00009 -0.00005 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00004 0.00005 -0.00004 0.00004 -0.00005 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00008 0.00005 -0.00007 0.00001 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00013 0.00006 -0.00017 0.00004 0.00066 0.00067 0.00068 0.00066 0.00063 0.00069 0.00000 0.00000 -0.00005 -0.00039 -0.00047 -0.00073 -0.00072 -0.00073 0.00173 0.00170 0.00157 0.00022 0.00025 0.00022 0.00035 0.00037 0.00035 -0.00062 -0.00067 -0.00072 -0.00075 -0.00081 -0.00086 0.00001 -0.00004 0.00015 0.00010 0.00008 0.00007 0.00008 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00006 0.00005 0.00005 -0.00025 -0.00018 -0.00020 -0.00013 -0.00003 0.00007 -0.00010 -0.00000 -0.00093 -0.00088 -0.00091 -0.00103 -0.00098 -0.00100 0.00002 0.00001 0.00003 0.00003 -0.00001 0.00006 -0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 0.00004 0.00001 -0.00002 -0.00004 -0.00006 -0.00009 -0.00005 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00003 0.00004 -0.00004 0.00005 -0.00004 0.00004 -0.00005 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00004 0.00008 0.00005 -0.00007 0.00001 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00013 0.00006 -0.00017 0.00004 0.00066 0.00067 0.00068 0.00066 0.00063 0.00069 0.00000 0.00000 -0.00005 -0.00039 -0.00047 -0.00073 -0.00072 -0.00073 0.00173 0.00170 0.00157 0.00022 0.00025 0.00022 0.00035 0.00037 0.00035 -0.00062 -0.00067 -0.00072 -0.00075 -0.00081 -0.00086 0.00001 -0.00004 0.00015 0.00010 0.00008 0.00007 0.00008 0.00006 0.00005 0.00006 0.00008 0.00007 0.00008 -0.00003 -0.00004 -0.00004 0.00002 0.00001 0.00001 0.00006 0.00005 0.00005 -0.00025 -0.00018 -0.00020 -0.00013 -0.00003 0.00007 -0.00010 -0.00000 -0.00093 -0.00088 -0.00091 -0.00103 -0.00098 -0.00100 3.30915 3.06553 3.01196 3.02274 2.79324 2.65027 2.31943 2.72838 2.75033 2.77657 2.77349 2.55888 2.89167 2.06588 2.05912 2.89044 2.06531 2.05467 2.85987 2.06668 2.06207 2.06682 2.06445 2.06598 2.06686 2.52327 2.81478 2.06873 2.06557 2.05602 2.06407 2.05604 2.06448 2.05761 2.06107 2.05818 1.68420 1.86610 2.01023 1.78437 2.07941 1.99959 2.14926 2.08320 2.13007 2.04962 2.05775 2.17547 1.94611 1.87891 1.88549 1.93998 1.92767 1.88332 1.96250 1.86719 1.91204 1.93149 1.93318 1.85315 2.15849 2.07039 2.05430 1.92657 1.92137 1.93947 1.90233 1.88833 1.88470 1.92785 1.94033 1.92647 1.88787 1.89176 1.88816 1.99322 2.12803 2.15680 2.01042 2.00855 2.26050 1.90792 1.91147 1.94422 1.87805 1.90651 1.91445 1.92115 1.84844 1.92996 1.92009 1.92551 1.91733 1.84740 1.91982 1.89748 1.92695 1.92342 1.94602 2.88316 -1.56867 0.67496 3.01620 1.11500 -1.10935 1.80220 -2.72208 -0.44759 1.88424 -1.34095 -1.12798 3.08030 1.00401 2.62867 0.54691 -1.58848 -1.56131 0.57093 2.60057 1.55319 -2.59776 -0.56811 -1.59457 0.52941 2.53101 1.57613 -2.58308 -0.58148 0.07599 -3.06355 -3.09483 0.04882 -3.13450 -1.03361 1.05356 1.05205 -3.13024 -1.04307 -1.03785 1.06304 -3.13298 -1.09730 0.99865 3.09405 3.09892 -1.08831 1.00710 1.04848 -3.13875 -1.04334 1.24379 -1.79072 -1.89975 1.34893 3.04863 0.00523 -0.20808 3.03170 -0.98848 1.06514 -3.09709 2.05501 -2.17456 -0.05360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.004693 0.000766 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.594838e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1868.5326169966 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 -0.0453082112 0.000000 5.146944 0.000000 3.967931 1.622203 0.000000 3.249003 4.081089 3.562514 0.000000 6.334049 1.593847 2.399400 5.154458 0.000000 5.374190 1.599550 2.588491 3.319930 2.485880 0.000000 5.496335 1.478125 2.618478 4.918205 2.649490 2.590291 0.000000 3.661831 4.190555 3.113388 2.276607 4.670957 3.890771 5.408450 0.000000 4.927935 4.948584 4.218614 2.737555 5.228216 4.243769 6.269177 1.469307 0.000000 3.993880 4.579653 3.206743 3.632666 4.763107 4.725548 5.792375 1.467664 2.509967 0.000000 2.744048 3.732330 2.781333 1.227397 4.655036 3.394333 4.701638 1.354089 2.419577 2.499455 0.000000 5.951655 4.472199 4.177557 3.412716 4.440263 3.599029 5.880739 2.479641 1.530206 3.318709 3.239399 0.000000 4.023332 5.970882 4.488998 4.411932 6.241733 6.133317 7.066212 2.491494 3.351020 1.529555 3.349474 4.504275 0.000000 1.751114 3.533307 2.311598 2.361498 4.633656 3.784550 4.165899 2.455423 3.806108 2.895702 1.513364 4.530120 3.570112 0.000000 2.706013 2.662012 1.402432 3.314401 3.752783 3.444371 3.133935 3.223299 4.559417 3.351642 2.511561 4.931998 4.262848 1.335251 0.000000 3.226822 3.370463 2.440649 4.663316 4.411025 4.498396 3.248756 4.655671 6.030297 4.556649 3.940088 6.382508 5.264414 2.555898 1.489517 0.000000 7.654157 2.623291 3.792416 6.142712 1.443795 3.044183 3.306924 5.836052 6.142664 6.037698 5.831103 5.078303 7.547373 5.952701 5.109309 5.705020 0.000000 5.398268 2.673459 3.591158 3.193452 3.847086 1.455427 3.042635 4.554682 4.842003 5.629799 3.721253 4.399369 6.888383 4.112862 3.999686 4.949792 4.239215 0.000000 5.467074 5.843136 4.971013 3.697405 5.960925 5.258923 7.197093 2.080430 1.093209 2.575600 3.252360 2.178052 3.047596 4.507517 5.283890 6.702895 6.885063 5.927487 0.000000 4.903964 5.411291 4.798077 2.376707 5.911006 4.495269 6.615945 2.082619 1.089637 3.353808 2.523954 2.166527 3.970295 4.017864 4.952285 6.421754 6.768605 4.766905 1.764926 0.000000 5.071521 4.820983 3.637410 4.311974 4.654620 4.917213 6.157858 2.070173 2.551801 1.092918 3.293064 2.994917 2.171189 3.851729 4.124914 5.317028 5.799012 5.984036 2.404547 3.581127 0.000000 3.758275 3.978771 2.460587 3.883104 4.186119 4.473330 5.075134 2.098613 3.351599 1.087283 2.673746 3.911793 2.168108 2.531401 2.597567 3.642563 5.559416 5.450706 3.597941 4.160532 1.743246 0.000000 6.884943 5.409166 5.248132 4.159414 5.289661 4.378107 6.795178 3.423970 2.168729 4.252845 4.175877 1.093636 5.287768 5.547278 6.005942 7.462359 5.721201 5.040422 2.523848 2.506455 3.827078 4.939200 0.000000 5.757593 3.723570 3.742030 2.991662 3.882746 2.620946 5.057809 2.730621 2.163141 3.758762 3.037580 1.091196 5.062305 4.253584 4.538853 5.960907 4.442404 3.350129 3.076821 2.509820 3.631151 4.125532 1.778662 0.000000 6.276541 4.337426 3.982673 4.139658 3.959566 3.786751 5.808993 2.756095 2.178057 3.114227 3.691559 1.093714 4.406572 4.748708 4.926000 6.290535 4.608421 4.865832 2.531751 3.078880 2.501585 3.587437 1.771772 1.767466 0.000000 3.160104 6.069921 4.544319 4.220319 6.587291 6.274330 6.997778 2.780373 3.843542 2.168178 3.206214 5.106162 1.092458 3.137701 3.980392 4.853053 7.950188 6.856181 3.728739 4.245074 3.075960 2.513564 5.934375 5.504606 5.149775 0.000000 4.649273 6.668824 5.294133 4.605092 6.913925 6.604246 7.837504 2.748792 3.144986 2.177791 3.732474 4.429202 1.093266 4.282780 5.127934 6.233445 8.137087 7.288514 2.559489 3.646398 2.540588 3.079162 5.026549 5.135457 4.456930 1.770161 0.000000 4.741400 6.487150 4.957501 5.431459 6.582751 6.841009 7.557739 3.431341 4.259693 2.168145 4.309834 5.252169 1.093732 4.323781 4.791408 5.595013 7.895003 7.714433 3.848530 4.979035 2.499758 2.511239 6.023079 5.856388 4.960428 1.773031 1.771370 0.000000 3.937988 3.729341 2.686808 5.423998 4.407196 5.045194 3.713544 4.987298 6.375945 4.569549 4.538859 6.678548 5.236456 3.227622 2.120296 1.094720 5.724207 5.723249 6.931714 6.916611 5.214284 3.535618 7.771198 6.368575 6.412583 4.937870 6.280308 5.355822 0.000000 4.004791 3.092694 2.721813 5.036193 4.237541 4.300285 2.517344 5.324090 6.598209 5.381068 4.507116 6.761150 6.234511 3.261803 2.121673 1.093057 5.362802 4.633285 7.371824 6.944956 6.060888 4.480223 7.814251 6.187436 6.687233 5.866880 7.170914 6.601032 1.765479 0.000000 2.750810 4.342584 3.371282 4.897073 5.469280 5.306027 4.138721 5.060069 6.474351 4.986602 4.238342 7.027776 5.421280 2.736611 2.141201 1.087995 6.761999 5.556854 7.105707 6.753489 5.874317 4.163633 8.093591 6.643204 7.031289 4.806593 6.368530 5.765445 1.779611 1.783237 0.000000 7.805241 2.918936 4.160209 5.858327 2.088100 2.724315 3.715732 5.738607 5.815476 6.161886 5.730104 4.609720 7.690877 6.096365 5.447299 6.235268 1.092258 3.799492 6.603983 6.338441 5.898516 5.853177 5.109427 3.886823 4.290337 8.113863 8.158581 8.150822 6.396870 5.912817 7.244042 0.000000 8.344645 3.506304 4.404752 6.907084 2.032085 3.990141 4.244090 6.289982 6.535418 6.297597 6.483512 5.409714 7.782174 6.625905 5.772937 6.340404 1.088006 5.260259 7.145664 7.272100 5.896115 5.834175 5.987553 4.954849 4.754258 8.296482 8.359619 8.007886 6.194108 6.085094 7.419159 1.786114 0.000000 8.007018 2.874059 4.234945 6.689042 2.094470 3.469866 3.034421 6.617712 7.029231 6.842917 6.438193 6.033195 8.327271 6.384354 5.420339 5.781921 1.092473 4.428212 7.827656 7.588022 6.708831 6.264487 6.693806 5.305543 5.636486 8.633209 8.980365 8.673076 5.827288 5.248252 6.824515 1.793164 1.784566 0.000000 6.314382 3.489391 4.494030 3.735499 4.375368 2.041951 3.923232 5.097120 5.080973 6.257717 4.411353 4.436543 7.536496 5.040336 5.017551 6.022963 4.477965 1.088844 6.152399 4.916886 6.490937 6.206007 4.859222 3.354590 4.989578 7.587178 7.819128 8.391930 6.764207 5.704072 6.638418 3.795338 5.457368 4.704973 0.000000 5.674181 2.771211 3.882801 3.989621 4.063517 2.096081 2.570676 5.385676 5.834772 6.347830 4.445827 5.422965 7.587158 4.508866 4.178423 4.822675 4.370268 1.090670 6.913028 5.782649 6.757933 6.015677 6.100357 4.382609 5.798988 7.470602 8.085571 8.362823 5.630974 4.284890 5.409056 4.081192 5.448430 4.288529 1.789737 0.000000 4.580615 3.161884 3.608971 2.287891 4.461852 2.078817 3.586655 4.032410 4.381608 5.229737 3.016804 4.275725 6.332097 3.485863 3.691768 4.742422 5.088015 1.089138 5.467444 4.148029 5.731296 5.145399 4.946022 3.333744 4.888547 6.189338 6.681429 7.235734 5.611799 4.596492 5.180081 4.699542 6.064161 5.356555 1.786424 1.801767 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6892,-2.1335,.6577;2.0929,-.4327,-.1964;.6248,-.5769,-.8714;-1.242,.4568,1.9814;2.7162,.5104,-1.3199;1.94,.5694,1.0409;2.7648,-1.7092,.1259;-1.7119,1.3191,-.0725;-1.6909,2.6882,.4604;-1.9997,1.1544,-1.5023;-1.4338,.3035,.7788;-.295,3.3073,.3613;-3.492,.9653,-1.7795;-1.3547,-1.0944,.2043;-.3053,-1.5519,-.483;-.0323,-2.9242,-.994;4.0253,1.0843,-1.1162;1.9011,.097,2.417;-2.423,3.274,-.1017;-2.0179,2.6509,1.4991;-1.6233,2.0468,-2.0086;-1.4258,.3185,-1.8949;-.2985,4.3221,.7689;.4232,2.7033,.9182;.0408,3.358,-.6783;-3.8549,.0493,-1.3076;-4.0753,1.8038,-1.3898;-3.6734,.8943,-2.8558;.0295,-2.898,-2.0866;.9337,-3.269,-.6163;-.8126,-3.6213,-.6957;4.0056,1.7711,-.2671;4.2579,1.628,-2.0295;4.7673,.2995,-.9524;2.3186,.902,3.0197;2.5042,-.8061,2.5186;.8636,-.0825,2.6956; 0.4463290 0.2841138 0.2326937 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= 526 RedAO= T EigKep= 1.94D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33228012678 -1625.33228012672 0.000000000064 -1625.33228013 2 1.620470638310e+03 -7.569344401086e+03 2.455054173864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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 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. 11454 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147129. 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= 138601 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= 3.53D-14 1.00D-09 XBig12= 1.32D+02 3.84D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 4.08D+01 1.49D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 2.88D-01 5.01D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 1.24D-03 4.60D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 3.85D-06 1.70D-04. 94 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 7.15D-09 6.46D-06. 29 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 8.23D-12 2.92D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 1.20D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 681 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.979 3.540 179.998 -2.959 0.650 160.129 247.262 0.262 244.067 -12.601 -4.168 249.071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20846.400S Sun Sep 8 19:03:55 2024 -101.56448 -77.20730 -19.17863 -19.16868 -19.16284 -19.09599 -19.09577 -14.35294 -10.28698 -10.26562 -10.24338 -10.24316 -10.22455 -10.21716 -10.20983 -10.18028 -10.17252 -10.16405 -9.47887 -7.24369 -7.23357 -7.23326 -6.68754 -4.85006 -4.84958 -4.84799 -1.12126 -1.06883 -1.05051 -1.04924 -0.98166 -0.94887 -0.88771 -0.79718 -0.78108 -0.75895 -0.74101 -0.72001 -0.71189 -0.65956 -0.65132 -0.62719 -0.57968 -0.55430 -0.53796 -0.53465 -0.50545 -0.49986 -0.49119 -0.48434 -0.47584 -0.46973 -0.45922 -0.45515 -0.45155 -0.44044 -0.43579 -0.43340 -0.41897 -0.41203 -0.40521 -0.40200 -0.39097 -0.38033 -0.37890 -0.37667 -0.37391 -0.36829 -0.36128 -0.35584 -0.34989 -0.34292 -0.33248 -0.32526 -0.30868 -0.30457 -0.27455 -0.25467 -0.25132 -0.02821 -0.01019 -0.00727 0.00063 0.00907 0.01245 0.01673 0.02706 0.03161 0.03281 0.03722 0.03934 0.04495 0.04928 0.05280 0.05912 0.06230 0.06424 0.06483 0.07346 0.07905 0.07959 0.08399 0.08933 0.09136 0.09600 0.10092 0.10323 0.10392 0.11032 0.11132 0.11364 0.11626 0.12116 0.12242 0.12684 0.12775 0.13322 0.13802 0.13907 0.14796 0.15098 0.15377 0.15950 0.16162 0.16408 0.16541 0.16710 0.17258 0.17641 0.18045 0.18237 0.18287 0.18746 0.19138 0.19841 0.19911 0.20139 0.20727 0.20926 0.21347 0.21547 0.21999 0.22351 0.22934 0.23272 0.23715 0.23723 0.24047 0.24865 0.25240 0.25709 0.25969 0.26487 0.27151 0.27355 0.28095 0.28251 0.28785 0.29311 0.29502 0.29781 0.30186 0.31463 0.31762 0.32596 0.32875 0.33578 0.33778 0.34146 0.34303 0.34715 0.35771 0.36201 0.36561 0.36645 0.37698 0.38186 0.38777 0.39094 0.40176 0.40593 0.42031 0.42333 0.42413 0.43234 0.44015 0.44391 0.44940 0.45389 0.46248 0.46705 0.47128 0.47897 0.48400 0.48559 0.49199 0.49658 0.49929 0.50301 0.52098 0.52587 0.53357 0.53553 0.54765 0.55301 0.55654 0.56187 0.57168 0.57664 0.58186 0.59400 0.60037 0.60254 0.61208 0.61760 0.62279 0.63138 0.63688 0.64747 0.66217 0.66643 0.66933 0.67451 0.68099 0.68141 0.69568 0.69657 0.70426 0.70865 0.71382 0.71918 0.72624 0.73257 0.74251 0.74504 0.74971 0.75523 0.77102 0.77281 0.77971 0.78208 0.79739 0.81055 0.82087 0.83264 0.84444 0.86823 0.87045 0.88236 0.90622 0.90904 0.92397 0.93520 0.94444 0.96402 0.96692 0.97184 0.97696 0.98287 1.00421 1.00818 1.02199 1.04181 1.04415 1.06442 1.06662 1.07320 1.08222 1.10171 1.12418 1.14293 1.14873 1.15724 1.17006 1.18771 1.18915 1.20755 1.20953 1.22097 1.24290 1.24751 1.25506 1.26068 1.26618 1.27090 1.29384 1.30455 1.31641 1.33257 1.34230 1.35077 1.35125 1.37839 1.38823 1.39815 1.41207 1.43076 1.43974 1.44557 1.46227 1.46586 1.47303 1.48426 1.48634 1.49778 1.50719 1.52380 1.53352 1.53389 1.54168 1.55392 1.55946 1.56235 1.56694 1.57496 1.58095 1.58496 1.58757 1.60009 1.60356 1.61593 1.62269 1.62866 1.63798 1.64782 1.66191 1.66765 1.67575 1.68904 1.69371 1.70191 1.70620 1.71908 1.72521 1.73345 1.73803 1.75604 1.76724 1.77243 1.78531 1.79690 1.80859 1.80974 1.82581 1.83425 1.84158 1.85160 1.86113 1.87719 1.89084 1.91022 1.92154 1.92469 1.95210 1.95519 1.96656 1.98236 2.00332 2.02910 2.04273 2.05644 2.09316 2.09450 2.10861 2.12252 2.14206 2.15830 2.16529 2.17679 2.18748 2.19553 2.22371 2.23058 2.24150 2.26672 2.27680 2.30121 2.31551 2.34334 2.35728 2.36721 2.38994 2.41213 2.42422 2.43450 2.45103 2.45993 2.46747 2.47729 2.47790 2.48713 2.50284 2.50743 2.51699 2.52768 2.53757 2.54145 2.54661 2.55819 2.56495 2.57207 2.58399 2.59342 2.61170 2.61602 2.62318 2.63318 2.64810 2.65170 2.66485 2.67468 2.68349 2.68870 2.70074 2.71007 2.73259 2.76054 2.76582 2.77634 2.79286 2.80102 2.82264 2.83793 2.86413 2.87580 2.88492 2.89367 2.89590 2.90504 2.91617 2.92297 2.93887 2.94558 2.96418 2.96905 2.97367 2.97978 3.01203 3.01384 3.03926 3.04611 3.07244 3.08632 3.09355 3.10805 3.13933 3.15384 3.16857 3.22613 3.24157 3.25974 3.30571 3.31946 3.38050 3.42230 3.43606 3.46122 3.52185 3.53512 3.61987 3.62998 3.69658 3.76940 3.77591 3.79392 3.80007 3.80363 3.80867 3.81898 3.82370 3.82877 3.83757 3.84454 3.86737 3.89799 3.99995 4.01467 4.03807 4.04730 4.18944 4.24060 4.25128 4.27543 4.87756 4.95815 5.01685 5.03303 5.06753 5.08773 5.10721 5.15845 5.17239 5.20468 5.23917 5.27406 5.31641 5.45898 5.50515 5.62212 5.82727 7.34320 9.81230 13.99587 14.03418 14.13494 23.59942 23.84988 23.89268 23.89743 23.91209 23.93179 23.96714 23.98226 24.00310 24.20131 25.94814 26.20466 26.69355 35.55978 49.90264 49.91307 49.92968 49.96752 50.05383 163.43999 215.81116 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 Cl P O 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 0.533570 0.113282 -0.078320 -0.215370 -0.180111 -0.204522 -0.174290 0.257344 -0.206683 -0.120216 -1.130750 -0.393126 -0.523033 1.178516 -0.824519 -0.697219 -0.225083 -0.270790 0.146237 0.183754 0.151644 0.176939 0.142341 0.166356 0.130634 0.158822 0.141472 0.144695 0.173147 0.200772 0.168514 0.172435 0.166123 0.180744 0.155023 0.184282 0.217386 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl P O O O O O N C C C C C C C C C C 0.533570 0.113282 -0.078320 -0.215370 -0.180111 -0.204522 -0.174290 0.257344 0.123307 0.208367 -1.130750 0.046205 -0.078044 1.178516 -0.824519 -0.154786 0.294219 0.285901 -0.00000 2.09327125e-01 1.18134433e+00 -9.79884625e-01 1.87978821e+02 3.53981342e+00 1.79998076e+02 -2.95902127e+00 6.49964874e-01 1.60129274e+02 -0.0010 -0.0009 0.0023 1.5391 3.5741 5.3047 19.2993 40.6162 44.3043 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 19.2822 40.6160 44.3036 50.5964 61.1914 62.4892 84.9874 88.7205 107.9995 117.9200 121.8881 133.4418 147.6654 158.1555 168.8075 181.2874 193.3903 218.6884 230.4013 242.0488 246.3147 281.8305 291.3392 330.6816 347.0743 365.4266 396.7853 417.3331 445.4899 469.4610 499.6703 521.0757 523.1219 550.7762 628.2228 684.9208 724.4507 747.2329 789.2009 797.1702 814.5591 834.1801 841.3186 947.8851 971.2869 999.0588 1037.9189 1043.8367 1065.3329 1070.8787 1081.0961 1090.4118 1104.8167 1119.6431 1172.6425 1177.4412 1187.3410 1197.5289 1202.3364 1223.7284 1243.8822 1269.8126 1307.9635 1340.5535 1380.0779 1399.9602 1416.3022 1419.8831 1420.9970 1465.3622 1474.4559 1475.3605 1477.1510 1486.8807 1488.1810 1492.7977 1492.8875 1493.9781 1495.5688 1502.0843 1502.5939 1507.0203 1516.0014 1522.1229 1693.5368 1716.4060 3026.1210 3026.9888 3030.7276 3033.4266 3046.7972 3048.1109 3057.8800 3084.6499 3088.2314 3090.0510 3102.5464 3108.3099 3110.8705 3123.5175 3138.2693 3142.5563 3144.7817 3148.1845 3148.3068 4.7856 3.4686 2.9738 3.6814 5.6763 4.0219 3.2143 3.7421 2.9729 1.1205 1.1700 2.4278 2.0356 2.6662 1.9412 4.4718 4.1254 5.5382 1.0676 4.3625 1.3227 4.1786 6.1442 2.8099 4.5009 3.4958 5.9298 7.4621 2.6533 5.3287 8.6604 3.8154 7.1846 5.0180 4.0930 5.2451 8.7629 8.5261 1.4185 1.2353 4.9218 8.1209 2.5398 2.3228 2.8307 6.5622 3.2435 6.0859 1.5752 3.5107 2.8112 1.9809 1.7658 1.7409 1.2612 2.5950 1.2370 1.3910 1.3470 3.7600 2.5982 12.5080 1.5215 1.3203 1.2595 1.2772 1.2564 1.2664 1.2423 2.0178 1.1134 1.1005 1.1321 1.0633 1.0639 1.0447 1.0457 1.0469 1.0511 1.0487 1.0707 1.0639 1.0512 1.2153 9.6371 9.1117 1.0349 1.0364 1.0404 1.0306 1.0672 1.0283 1.0725 1.1017 1.0976 1.1019 1.1000 1.1082 1.0971 1.1027 1.1078 1.0931 1.1046 1.0998 1.1089 0.0010 0.0034 0.0034 0.0056 0.0125 0.0093 0.0137 0.0174 0.0204 0.0092 0.0102 0.0255 0.0262 0.0393 0.0326 0.0866 0.0909 0.1561 0.0334 0.1506 0.0473 0.1955 0.3073 0.1810 0.3194 0.2750 0.5501 0.7657 0.3103 0.6919 1.2740 0.6104 1.1584 0.8969 0.9517 1.4497 2.7097 2.8049 0.5205 0.4625 1.9241 3.3295 1.0592 1.2296 1.5734 3.8590 2.0587 3.9069 1.0533 2.3721 1.9358 1.3877 1.2699 1.2858 1.0218 2.1196 1.0275 1.1753 1.1473 3.3175 2.3685 11.8828 1.5336 1.3979 1.4134 1.4749 1.4848 1.5043 1.4779 2.5529 1.4262 1.4114 1.4554 1.3851 1.3883 1.3716 1.3731 1.3767 1.3852 1.3941 1.4243 1.4236 1.4234 1.6589 16.2850 15.8158 5.5839 5.5951 5.6304 5.5874 5.8368 5.6289 5.9086 6.1761 6.1678 6.1990 6.2383 6.3086 6.2552 6.3387 6.4280 6.3602 6.4362 6.4223 6.4761 0.4996 1.0043 0.2195 1.7493 1.0819 3.7392 0.6253 1.8757 0.9621 0.3931 1.2550 3.8658 0.6274 3.0422 3.0651 0.8988 11.2436 6.3097 0.4771 8.2416 1.4869 0.4484 8.8042 0.7498 8.9188 4.6187 3.9647 19.2888 5.5402 12.8315 26.2370 20.0058 66.1865 2.7205 5.0878 7.4590 25.4485 26.0489 1.5837 6.4820 109.0653 100.2981 45.7828 13.3792 46.1388 455.3546 50.8732 362.4398 21.9869 117.8559 45.1371 13.9139 14.1908 14.0409 1.4910 58.0008 0.2984 23.7184 15.4610 37.4278 29.8382 195.6723 97.9767 21.0619 6.1871 10.8718 6.7067 21.9478 10.3635 114.3591 11.8736 9.6452 11.0138 5.9903 12.5336 2.4086 3.2615 5.4643 4.9160 8.5699 8.9987 12.6277 7.6257 25.8809 402.9326 41.7104 21.4400 23.7058 9.8934 41.6772 31.7166 43.3221 23.0371 21.5805 3.0338 21.6891 24.4565 15.1032 12.7320 12.3559 7.9961 16.2433 12.7227 2.7020 3.5628 -0.02 -0.01 -0.09 0.02 -0.00 0.03 0.01 0.04 0.03 0.02 -0.05 0.01 0.10 -0.14 -0.05 0.08 0.12 -0.06 -0.07 -0.02 0.14 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Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 280.53746099999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phosphamidon_E CONF75 gas 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 35 31 16 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 34.9688527 30.9737634 15.9949146 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 3 1 0 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 14.2400000 12.9400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1868.5326169966 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 -0.0453082112 0.000000 5.146944 0.000000 3.967931 1.622203 0.000000 3.249003 4.081089 3.562514 0.000000 6.334049 1.593847 2.399400 5.154458 0.000000 5.374190 1.599550 2.588491 3.319930 2.485880 0.000000 5.496335 1.478125 2.618478 4.918205 2.649490 2.590291 0.000000 3.661831 4.190555 3.113388 2.276607 4.670957 3.890771 5.408450 0.000000 4.927935 4.948584 4.218614 2.737555 5.228216 4.243769 6.269177 1.469307 0.000000 3.993880 4.579653 3.206743 3.632666 4.763107 4.725548 5.792375 1.467664 2.509967 0.000000 2.744048 3.732330 2.781333 1.227397 4.655036 3.394333 4.701638 1.354089 2.419577 2.499455 0.000000 5.951655 4.472199 4.177557 3.412716 4.440263 3.599029 5.880739 2.479641 1.530206 3.318709 3.239399 0.000000 4.023332 5.970882 4.488998 4.411932 6.241733 6.133317 7.066212 2.491494 3.351020 1.529555 3.349474 4.504275 0.000000 1.751114 3.533307 2.311598 2.361498 4.633656 3.784550 4.165899 2.455423 3.806108 2.895702 1.513364 4.530120 3.570112 0.000000 2.706013 2.662012 1.402432 3.314401 3.752783 3.444371 3.133935 3.223299 4.559417 3.351642 2.511561 4.931998 4.262848 1.335251 0.000000 3.226822 3.370463 2.440649 4.663316 4.411025 4.498396 3.248756 4.655671 6.030297 4.556649 3.940088 6.382508 5.264414 2.555898 1.489517 0.000000 7.654157 2.623291 3.792416 6.142712 1.443795 3.044183 3.306924 5.836052 6.142664 6.037698 5.831103 5.078303 7.547373 5.952701 5.109309 5.705020 0.000000 5.398268 2.673459 3.591158 3.193452 3.847086 1.455427 3.042635 4.554682 4.842003 5.629799 3.721253 4.399369 6.888383 4.112862 3.999686 4.949792 4.239215 0.000000 5.467074 5.843136 4.971013 3.697405 5.960925 5.258923 7.197093 2.080430 1.093209 2.575600 3.252360 2.178052 3.047596 4.507517 5.283890 6.702895 6.885063 5.927487 0.000000 4.903964 5.411291 4.798077 2.376707 5.911006 4.495269 6.615945 2.082619 1.089637 3.353808 2.523954 2.166527 3.970295 4.017864 4.952285 6.421754 6.768605 4.766905 1.764926 0.000000 5.071521 4.820983 3.637410 4.311974 4.654620 4.917213 6.157858 2.070173 2.551801 1.092918 3.293064 2.994917 2.171189 3.851729 4.124914 5.317028 5.799012 5.984036 2.404547 3.581127 0.000000 3.758275 3.978771 2.460587 3.883104 4.186119 4.473330 5.075134 2.098613 3.351599 1.087283 2.673746 3.911793 2.168108 2.531401 2.597567 3.642563 5.559416 5.450706 3.597941 4.160532 1.743246 0.000000 6.884943 5.409166 5.248132 4.159414 5.289661 4.378107 6.795178 3.423970 2.168729 4.252845 4.175877 1.093636 5.287768 5.547278 6.005942 7.462359 5.721201 5.040422 2.523848 2.506455 3.827078 4.939200 0.000000 5.757593 3.723570 3.742030 2.991662 3.882746 2.620946 5.057809 2.730621 2.163141 3.758762 3.037580 1.091196 5.062305 4.253584 4.538853 5.960907 4.442404 3.350129 3.076821 2.509820 3.631151 4.125532 1.778662 0.000000 6.276541 4.337426 3.982673 4.139658 3.959566 3.786751 5.808993 2.756095 2.178057 3.114227 3.691559 1.093714 4.406572 4.748708 4.926000 6.290535 4.608421 4.865832 2.531751 3.078880 2.501585 3.587437 1.771772 1.767466 0.000000 3.160104 6.069921 4.544319 4.220319 6.587291 6.274330 6.997778 2.780373 3.843542 2.168178 3.206214 5.106162 1.092458 3.137701 3.980392 4.853053 7.950188 6.856181 3.728739 4.245074 3.075960 2.513564 5.934375 5.504606 5.149775 0.000000 4.649273 6.668824 5.294133 4.605092 6.913925 6.604246 7.837504 2.748792 3.144986 2.177791 3.732474 4.429202 1.093266 4.282780 5.127934 6.233445 8.137087 7.288514 2.559489 3.646398 2.540588 3.079162 5.026549 5.135457 4.456930 1.770161 0.000000 4.741400 6.487150 4.957501 5.431459 6.582751 6.841009 7.557739 3.431341 4.259693 2.168145 4.309834 5.252169 1.093732 4.323781 4.791408 5.595013 7.895003 7.714433 3.848530 4.979035 2.499758 2.511239 6.023079 5.856388 4.960428 1.773031 1.771370 0.000000 3.937988 3.729341 2.686808 5.423998 4.407196 5.045194 3.713544 4.987298 6.375945 4.569549 4.538859 6.678548 5.236456 3.227622 2.120296 1.094720 5.724207 5.723249 6.931714 6.916611 5.214284 3.535618 7.771198 6.368575 6.412583 4.937870 6.280308 5.355822 0.000000 4.004791 3.092694 2.721813 5.036193 4.237541 4.300285 2.517344 5.324090 6.598209 5.381068 4.507116 6.761150 6.234511 3.261803 2.121673 1.093057 5.362802 4.633285 7.371824 6.944956 6.060888 4.480223 7.814251 6.187436 6.687233 5.866880 7.170914 6.601032 1.765479 0.000000 2.750810 4.342584 3.371282 4.897073 5.469280 5.306027 4.138721 5.060069 6.474351 4.986602 4.238342 7.027776 5.421280 2.736611 2.141201 1.087995 6.761999 5.556854 7.105707 6.753489 5.874317 4.163633 8.093591 6.643204 7.031289 4.806593 6.368530 5.765445 1.779611 1.783237 0.000000 7.805241 2.918936 4.160209 5.858327 2.088100 2.724315 3.715732 5.738607 5.815476 6.161886 5.730104 4.609720 7.690877 6.096365 5.447299 6.235268 1.092258 3.799492 6.603983 6.338441 5.898516 5.853177 5.109427 3.886823 4.290337 8.113863 8.158581 8.150822 6.396870 5.912817 7.244042 0.000000 8.344645 3.506304 4.404752 6.907084 2.032085 3.990141 4.244090 6.289982 6.535418 6.297597 6.483512 5.409714 7.782174 6.625905 5.772937 6.340404 1.088006 5.260259 7.145664 7.272100 5.896115 5.834175 5.987553 4.954849 4.754258 8.296482 8.359619 8.007886 6.194108 6.085094 7.419159 1.786114 0.000000 8.007018 2.874059 4.234945 6.689042 2.094470 3.469866 3.034421 6.617712 7.029231 6.842917 6.438193 6.033195 8.327271 6.384354 5.420339 5.781921 1.092473 4.428212 7.827656 7.588022 6.708831 6.264487 6.693806 5.305543 5.636486 8.633209 8.980365 8.673076 5.827288 5.248252 6.824515 1.793164 1.784566 0.000000 6.314382 3.489391 4.494030 3.735499 4.375368 2.041951 3.923232 5.097120 5.080973 6.257717 4.411353 4.436543 7.536496 5.040336 5.017551 6.022963 4.477965 1.088844 6.152399 4.916886 6.490937 6.206007 4.859222 3.354590 4.989578 7.587178 7.819128 8.391930 6.764207 5.704072 6.638418 3.795338 5.457368 4.704973 0.000000 5.674181 2.771211 3.882801 3.989621 4.063517 2.096081 2.570676 5.385676 5.834772 6.347830 4.445827 5.422965 7.587158 4.508866 4.178423 4.822675 4.370268 1.090670 6.913028 5.782649 6.757933 6.015677 6.100357 4.382609 5.798988 7.470602 8.085571 8.362823 5.630974 4.284890 5.409056 4.081192 5.448430 4.288529 1.789737 0.000000 4.580615 3.161884 3.608971 2.287891 4.461852 2.078817 3.586655 4.032410 4.381608 5.229737 3.016804 4.275725 6.332097 3.485863 3.691768 4.742422 5.088015 1.089138 5.467444 4.148029 5.731296 5.145399 4.946022 3.333744 4.888547 6.189338 6.681429 7.235734 5.611799 4.596492 5.180081 4.699542 6.064161 5.356555 1.786424 1.801767 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6892,-2.1335,.6577;2.0929,-.4327,-.1964;.6248,-.5769,-.8714;-1.242,.4568,1.9814;2.7162,.5104,-1.3199;1.94,.5694,1.0409;2.7648,-1.7092,.1259;-1.7119,1.3191,-.0725;-1.6909,2.6882,.4604;-1.9997,1.1544,-1.5023;-1.4338,.3035,.7788;-.295,3.3073,.3613;-3.492,.9653,-1.7795;-1.3547,-1.0944,.2043;-.3053,-1.5519,-.483;-.0323,-2.9242,-.994;4.0253,1.0843,-1.1162;1.9011,.097,2.417;-2.423,3.274,-.1017;-2.0179,2.6509,1.4991;-1.6233,2.0468,-2.0086;-1.4258,.3185,-1.8949;-.2985,4.3221,.7689;.4232,2.7033,.9182;.0408,3.358,-.6783;-3.8549,.0493,-1.3076;-4.0753,1.8038,-1.3898;-3.6734,.8943,-2.8558;.0295,-2.898,-2.0866;.9337,-3.269,-.6163;-.8126,-3.6213,-.6957;4.0056,1.7711,-.2671;4.2579,1.628,-2.0295;4.7673,.2995,-.9524;2.3186,.902,3.0197;2.5042,-.8061,2.5186;.8636,-.0825,2.6956; 0.4463290 0.2841138 0.2326937 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= 526 RedAO= T EigKep= 1.94D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33228012655 -1625.33228013 1 1.620470638264e+03 -7.569344401041e+03 2.455054173865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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. PT172.400S Sun Sep 8 19:04:17 2024 -101.56448 -77.20730 -19.17863 -19.16868 -19.16284 -19.09599 -19.09577 -14.35294 -10.28698 -10.26562 -10.24338 -10.24316 -10.22455 -10.21716 -10.20983 -10.18028 -10.17252 -10.16405 -9.47887 -7.24369 -7.23357 -7.23326 -6.68754 -4.85006 -4.84958 -4.84799 -1.12126 -1.06883 -1.05051 -1.04924 -0.98166 -0.94887 -0.88771 -0.79718 -0.78108 -0.75895 -0.74101 -0.72001 -0.71189 -0.65956 -0.65132 -0.62719 -0.57968 -0.55430 -0.53796 -0.53465 -0.50545 -0.49986 -0.49119 -0.48434 -0.47584 -0.46973 -0.45922 -0.45515 -0.45155 -0.44044 -0.43579 -0.43340 -0.41897 -0.41203 -0.40521 -0.40200 -0.39097 -0.38033 -0.37890 -0.37667 -0.37391 -0.36829 -0.36128 -0.35584 -0.34989 -0.34292 -0.33248 -0.32526 -0.30868 -0.30457 -0.27455 -0.25467 -0.25132 -0.02821 -0.01019 -0.00727 0.00063 0.00907 0.01245 0.01673 0.02706 0.03161 0.03281 0.03722 0.03934 0.04495 0.04928 0.05280 0.05912 0.06230 0.06424 0.06483 0.07346 0.07905 0.07959 0.08399 0.08933 0.09136 0.09600 0.10092 0.10323 0.10392 0.11032 0.11132 0.11364 0.11626 0.12116 0.12242 0.12684 0.12775 0.13322 0.13802 0.13907 0.14796 0.15098 0.15377 0.15950 0.16162 0.16408 0.16541 0.16710 0.17258 0.17641 0.18045 0.18237 0.18287 0.18746 0.19138 0.19841 0.19911 0.20139 0.20727 0.20926 0.21347 0.21547 0.21999 0.22351 0.22934 0.23272 0.23715 0.23723 0.24047 0.24865 0.25240 0.25709 0.25969 0.26487 0.27151 0.27355 0.28095 0.28251 0.28785 0.29311 0.29502 0.29781 0.30186 0.31463 0.31762 0.32596 0.32875 0.33578 0.33778 0.34146 0.34303 0.34715 0.35771 0.36201 0.36561 0.36645 0.37698 0.38186 0.38777 0.39094 0.40176 0.40593 0.42031 0.42333 0.42413 0.43234 0.44015 0.44391 0.44940 0.45389 0.46248 0.46705 0.47128 0.47897 0.48400 0.48559 0.49199 0.49658 0.49929 0.50301 0.52098 0.52587 0.53357 0.53553 0.54765 0.55301 0.55654 0.56187 0.57168 0.57664 0.58186 0.59400 0.60037 0.60254 0.61208 0.61760 0.62279 0.63138 0.63688 0.64747 0.66217 0.66643 0.66933 0.67451 0.68099 0.68141 0.69568 0.69657 0.70426 0.70865 0.71382 0.71918 0.72624 0.73257 0.74251 0.74504 0.74971 0.75523 0.77102 0.77281 0.77971 0.78208 0.79739 0.81055 0.82087 0.83264 0.84444 0.86823 0.87045 0.88236 0.90622 0.90904 0.92397 0.93520 0.94444 0.96402 0.96692 0.97184 0.97696 0.98287 1.00421 1.00818 1.02199 1.04181 1.04415 1.06442 1.06662 1.07320 1.08222 1.10171 1.12418 1.14293 1.14873 1.15724 1.17006 1.18771 1.18915 1.20755 1.20953 1.22097 1.24290 1.24751 1.25506 1.26068 1.26618 1.27090 1.29384 1.30455 1.31641 1.33257 1.34230 1.35077 1.35125 1.37839 1.38823 1.39815 1.41207 1.43076 1.43974 1.44557 1.46227 1.46586 1.47303 1.48426 1.48634 1.49778 1.50719 1.52380 1.53352 1.53389 1.54168 1.55392 1.55946 1.56235 1.56694 1.57496 1.58095 1.58496 1.58757 1.60009 1.60356 1.61593 1.62269 1.62866 1.63798 1.64782 1.66191 1.66765 1.67575 1.68904 1.69371 1.70191 1.70620 1.71908 1.72521 1.73345 1.73803 1.75604 1.76724 1.77243 1.78531 1.79690 1.80859 1.80974 1.82581 1.83425 1.84158 1.85160 1.86113 1.87719 1.89084 1.91022 1.92154 1.92469 1.95210 1.95519 1.96656 1.98236 2.00332 2.02910 2.04273 2.05644 2.09316 2.09450 2.10861 2.12252 2.14206 2.15830 2.16529 2.17679 2.18748 2.19553 2.22371 2.23058 2.24150 2.26672 2.27680 2.30121 2.31551 2.34334 2.35728 2.36721 2.38994 2.41213 2.42422 2.43450 2.45103 2.45993 2.46747 2.47729 2.47790 2.48713 2.50284 2.50743 2.51699 2.52768 2.53757 2.54145 2.54661 2.55819 2.56495 2.57207 2.58399 2.59342 2.61170 2.61602 2.62318 2.63318 2.64810 2.65170 2.66485 2.67468 2.68349 2.68870 2.70074 2.71007 2.73259 2.76054 2.76582 2.77634 2.79286 2.80102 2.82264 2.83793 2.86413 2.87580 2.88492 2.89367 2.89590 2.90504 2.91617 2.92297 2.93887 2.94558 2.96418 2.96905 2.97367 2.97978 3.01203 3.01384 3.03926 3.04611 3.07244 3.08632 3.09355 3.10805 3.13933 3.15384 3.16857 3.22613 3.24157 3.25974 3.30571 3.31946 3.38050 3.42230 3.43606 3.46122 3.52185 3.53512 3.61987 3.62998 3.69658 3.76940 3.77591 3.79392 3.80007 3.80363 3.80867 3.81898 3.82370 3.82877 3.83757 3.84454 3.86737 3.89799 3.99995 4.01467 4.03807 4.04730 4.18944 4.24060 4.25128 4.27543 4.87756 4.95815 5.01685 5.03303 5.06753 5.08773 5.10721 5.15845 5.17239 5.20468 5.23917 5.27406 5.31641 5.45898 5.50515 5.62212 5.82727 7.34320 9.81230 13.99587 14.03418 14.13494 23.59942 23.84988 23.89268 23.89743 23.91209 23.93179 23.96714 23.98226 24.00310 24.20131 25.94814 26.20466 26.69355 35.55978 49.90264 49.91307 49.92968 49.96752 50.05383 163.43999 215.81116 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 Cl P O 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 0.533570 0.113282 -0.078320 -0.215370 -0.180111 -0.204522 -0.174290 0.257344 -0.206683 -0.120216 -1.130750 -0.393126 -0.523033 1.178516 -0.824519 -0.697219 -0.225083 -0.270790 0.146237 0.183754 0.151644 0.176939 0.142341 0.166356 0.130634 0.158822 0.141472 0.144695 0.173147 0.200772 0.168514 0.172435 0.166123 0.180744 0.155023 0.184282 0.217386 -0.00000 0.5321 3.0027 -2.4906 3.9373 -117.2546 -118.8273 -123.4457 5.9326 6.3316 0.3002 2.5880 1.0152 -3.6032 5.9326 6.3316 0.3002 57.2378 7.7262 -1.2175 -13.5312 48.3063 -16.3678 24.8311 -1.1322 -6.1293 -0.4295 -3466.5688 -2123.5874 -1099.6241 147.6186 -83.8223 27.7897 20.9782 41.4899 -6.1997 -987.3639 -764.7742 -536.2767 -26.8443 -20.0448 11.3378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Phosphamidon_E CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3322801 RMSD=3.673e-09 Dipole=-0.0286693,1.0886027,-1.1016754 Quadrupole=1.527904,1.9444221,-3.4723261,4.8931484,3.7876028,-0.1142353 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.3287567443 -2.3153701894 1.1040682603 0 2.1040948709 -0.1516901042 -0.3654029567 0 0.6151613468 -0.5410507866 -0.8782559812 0 -1.1214558922 0.5543746829 2.0330513537 0 2.5030362006 0.7364243011 -1.6273248167 0 1.928242736 0.9489877845 0.7818306894 0 2.9601170388 -1.2973749931 0.0080752161 0 -1.8708728926 1.1338443666 -0.037100129 0 -1.9818543382 2.5438455931 0.360948187 0 -2.2548651472 0.7866998538 -1.4104459724 0 -1.3928691475 0.2539001659 0.8743650937 0 -0.6910512133 3.312212399 0.0694534678 0 -3.7282972226 0.391801801 -1.5226608656 0 -1.1827992733 -1.1768338503 0.4281132492 0 -0.1450763529 -1.5746057611 -0.3120239203 0 0.2586727494 -2.950103998 -0.7165644276 0 3.7395219533 1.4815420038 -1.6062028736 0 2.0672488544 0.6223196834 2.1932952081 0 -2.8284169882 2.9753019613 -0.1796848525 0 -2.2122735169 2.5766654436 1.4254376351 0 -2.0410815387 1.6598084273 -2.0320959266 0 -1.6131375339 -0.0107469574 -1.7771172826 0 -0.7911495952 4.3563817159 0.3788557128 0 0.1436530153 2.8606326806 0.6080203916 0 -0.4538209593 3.2936078694 -0.998060096 0 -3.9286815651 -0.5065831162 -0.9342611273 0 -4.380004347 1.1903600524 -1.1582266304 0 -3.9894105171 0.1870618772 -2.5648464488 0 0.2239963702 -3.0314422279 -1.8077075351 0 1.2896172518 -3.1349603201 -0.4039077922 0 -0.3969614003 -3.7007007724 -0.2801213607 0 3.7031875974 2.2462087195 -0.8271064452 0 3.821898283 1.9503840337 -2.584547267 0 4.5879264831 0.8130350869 -1.4424818536 0 2.4267285367 1.5303828992 2.6747270498 0 2.7883412059 -0.1861280676 2.3197839385 0 1.088954088 0.3497292728 2.5868131973 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3288,-2.3154,1.1041;2.1041,-.1517,-.3654;.6152,-.5411,-.8783;-1.1215,.5544,2.0331;2.503,.7364,-1.6273;1.9282,.949,.7818;2.9601,-1.2974,.0081;-1.8709,1.1338,-.0371;-1.9819,2.5438,.3609;-2.2549,.7867,-1.4104;-1.3929,.2539,.8744;-.6911,3.3122,.0695;-3.7283,.3918,-1.5227;-1.1828,-1.1768,.4281;-.1451,-1.5746,-.312;.2587,-2.9501,-.7166;3.7395,1.4815,-1.6062;2.0672,.6223,2.1933;-2.8284,2.9753,-.1797;-2.2123,2.5767,1.4254;-2.0411,1.6598,-2.0321;-1.6131,-.0107,-1.7771;-.7912,4.3564,.3789;.1437,2.8606,.608;-.4538,3.2936,-.9981;-3.9287,-.5066,-.9343;-4.38,1.1904,-1.1582;-3.9894,.1871,-2.5648;.224,-3.0314,-1.8077;1.2896,-3.135,-.4039;-.397,-3.7007,-.2801;3.7032,2.2462,-.8271;3.8219,1.9504,-2.5845;4.5879,.813,-1.4425;2.4267,1.5304,2.6747;2.7883,-.1861,2.3198;1.089,.3497,2.5868; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Phosphamidon_E CONF75 gas 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 35 31 16 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 34.9688527 30.9737634 15.9949146 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 3 1 0 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 14.2400000 12.9400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1868.5326169966 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 -0.0453082112 0.000000 5.146944 0.000000 3.967931 1.622203 0.000000 3.249003 4.081089 3.562514 0.000000 6.334049 1.593847 2.399400 5.154458 0.000000 5.374190 1.599550 2.588491 3.319930 2.485880 0.000000 5.496335 1.478125 2.618478 4.918205 2.649490 2.590291 0.000000 3.661831 4.190555 3.113388 2.276607 4.670957 3.890771 5.408450 0.000000 4.927935 4.948584 4.218614 2.737555 5.228216 4.243769 6.269177 1.469307 0.000000 3.993880 4.579653 3.206743 3.632666 4.763107 4.725548 5.792375 1.467664 2.509967 0.000000 2.744048 3.732330 2.781333 1.227397 4.655036 3.394333 4.701638 1.354089 2.419577 2.499455 0.000000 5.951655 4.472199 4.177557 3.412716 4.440263 3.599029 5.880739 2.479641 1.530206 3.318709 3.239399 0.000000 4.023332 5.970882 4.488998 4.411932 6.241733 6.133317 7.066212 2.491494 3.351020 1.529555 3.349474 4.504275 0.000000 1.751114 3.533307 2.311598 2.361498 4.633656 3.784550 4.165899 2.455423 3.806108 2.895702 1.513364 4.530120 3.570112 0.000000 2.706013 2.662012 1.402432 3.314401 3.752783 3.444371 3.133935 3.223299 4.559417 3.351642 2.511561 4.931998 4.262848 1.335251 0.000000 3.226822 3.370463 2.440649 4.663316 4.411025 4.498396 3.248756 4.655671 6.030297 4.556649 3.940088 6.382508 5.264414 2.555898 1.489517 0.000000 7.654157 2.623291 3.792416 6.142712 1.443795 3.044183 3.306924 5.836052 6.142664 6.037698 5.831103 5.078303 7.547373 5.952701 5.109309 5.705020 0.000000 5.398268 2.673459 3.591158 3.193452 3.847086 1.455427 3.042635 4.554682 4.842003 5.629799 3.721253 4.399369 6.888383 4.112862 3.999686 4.949792 4.239215 0.000000 5.467074 5.843136 4.971013 3.697405 5.960925 5.258923 7.197093 2.080430 1.093209 2.575600 3.252360 2.178052 3.047596 4.507517 5.283890 6.702895 6.885063 5.927487 0.000000 4.903964 5.411291 4.798077 2.376707 5.911006 4.495269 6.615945 2.082619 1.089637 3.353808 2.523954 2.166527 3.970295 4.017864 4.952285 6.421754 6.768605 4.766905 1.764926 0.000000 5.071521 4.820983 3.637410 4.311974 4.654620 4.917213 6.157858 2.070173 2.551801 1.092918 3.293064 2.994917 2.171189 3.851729 4.124914 5.317028 5.799012 5.984036 2.404547 3.581127 0.000000 3.758275 3.978771 2.460587 3.883104 4.186119 4.473330 5.075134 2.098613 3.351599 1.087283 2.673746 3.911793 2.168108 2.531401 2.597567 3.642563 5.559416 5.450706 3.597941 4.160532 1.743246 0.000000 6.884943 5.409166 5.248132 4.159414 5.289661 4.378107 6.795178 3.423970 2.168729 4.252845 4.175877 1.093636 5.287768 5.547278 6.005942 7.462359 5.721201 5.040422 2.523848 2.506455 3.827078 4.939200 0.000000 5.757593 3.723570 3.742030 2.991662 3.882746 2.620946 5.057809 2.730621 2.163141 3.758762 3.037580 1.091196 5.062305 4.253584 4.538853 5.960907 4.442404 3.350129 3.076821 2.509820 3.631151 4.125532 1.778662 0.000000 6.276541 4.337426 3.982673 4.139658 3.959566 3.786751 5.808993 2.756095 2.178057 3.114227 3.691559 1.093714 4.406572 4.748708 4.926000 6.290535 4.608421 4.865832 2.531751 3.078880 2.501585 3.587437 1.771772 1.767466 0.000000 3.160104 6.069921 4.544319 4.220319 6.587291 6.274330 6.997778 2.780373 3.843542 2.168178 3.206214 5.106162 1.092458 3.137701 3.980392 4.853053 7.950188 6.856181 3.728739 4.245074 3.075960 2.513564 5.934375 5.504606 5.149775 0.000000 4.649273 6.668824 5.294133 4.605092 6.913925 6.604246 7.837504 2.748792 3.144986 2.177791 3.732474 4.429202 1.093266 4.282780 5.127934 6.233445 8.137087 7.288514 2.559489 3.646398 2.540588 3.079162 5.026549 5.135457 4.456930 1.770161 0.000000 4.741400 6.487150 4.957501 5.431459 6.582751 6.841009 7.557739 3.431341 4.259693 2.168145 4.309834 5.252169 1.093732 4.323781 4.791408 5.595013 7.895003 7.714433 3.848530 4.979035 2.499758 2.511239 6.023079 5.856388 4.960428 1.773031 1.771370 0.000000 3.937988 3.729341 2.686808 5.423998 4.407196 5.045194 3.713544 4.987298 6.375945 4.569549 4.538859 6.678548 5.236456 3.227622 2.120296 1.094720 5.724207 5.723249 6.931714 6.916611 5.214284 3.535618 7.771198 6.368575 6.412583 4.937870 6.280308 5.355822 0.000000 4.004791 3.092694 2.721813 5.036193 4.237541 4.300285 2.517344 5.324090 6.598209 5.381068 4.507116 6.761150 6.234511 3.261803 2.121673 1.093057 5.362802 4.633285 7.371824 6.944956 6.060888 4.480223 7.814251 6.187436 6.687233 5.866880 7.170914 6.601032 1.765479 0.000000 2.750810 4.342584 3.371282 4.897073 5.469280 5.306027 4.138721 5.060069 6.474351 4.986602 4.238342 7.027776 5.421280 2.736611 2.141201 1.087995 6.761999 5.556854 7.105707 6.753489 5.874317 4.163633 8.093591 6.643204 7.031289 4.806593 6.368530 5.765445 1.779611 1.783237 0.000000 7.805241 2.918936 4.160209 5.858327 2.088100 2.724315 3.715732 5.738607 5.815476 6.161886 5.730104 4.609720 7.690877 6.096365 5.447299 6.235268 1.092258 3.799492 6.603983 6.338441 5.898516 5.853177 5.109427 3.886823 4.290337 8.113863 8.158581 8.150822 6.396870 5.912817 7.244042 0.000000 8.344645 3.506304 4.404752 6.907084 2.032085 3.990141 4.244090 6.289982 6.535418 6.297597 6.483512 5.409714 7.782174 6.625905 5.772937 6.340404 1.088006 5.260259 7.145664 7.272100 5.896115 5.834175 5.987553 4.954849 4.754258 8.296482 8.359619 8.007886 6.194108 6.085094 7.419159 1.786114 0.000000 8.007018 2.874059 4.234945 6.689042 2.094470 3.469866 3.034421 6.617712 7.029231 6.842917 6.438193 6.033195 8.327271 6.384354 5.420339 5.781921 1.092473 4.428212 7.827656 7.588022 6.708831 6.264487 6.693806 5.305543 5.636486 8.633209 8.980365 8.673076 5.827288 5.248252 6.824515 1.793164 1.784566 0.000000 6.314382 3.489391 4.494030 3.735499 4.375368 2.041951 3.923232 5.097120 5.080973 6.257717 4.411353 4.436543 7.536496 5.040336 5.017551 6.022963 4.477965 1.088844 6.152399 4.916886 6.490937 6.206007 4.859222 3.354590 4.989578 7.587178 7.819128 8.391930 6.764207 5.704072 6.638418 3.795338 5.457368 4.704973 0.000000 5.674181 2.771211 3.882801 3.989621 4.063517 2.096081 2.570676 5.385676 5.834772 6.347830 4.445827 5.422965 7.587158 4.508866 4.178423 4.822675 4.370268 1.090670 6.913028 5.782649 6.757933 6.015677 6.100357 4.382609 5.798988 7.470602 8.085571 8.362823 5.630974 4.284890 5.409056 4.081192 5.448430 4.288529 1.789737 0.000000 4.580615 3.161884 3.608971 2.287891 4.461852 2.078817 3.586655 4.032410 4.381608 5.229737 3.016804 4.275725 6.332097 3.485863 3.691768 4.742422 5.088015 1.089138 5.467444 4.148029 5.731296 5.145399 4.946022 3.333744 4.888547 6.189338 6.681429 7.235734 5.611799 4.596492 5.180081 4.699542 6.064161 5.356555 1.786424 1.801767 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6892,-2.1335,.6577;2.0929,-.4327,-.1964;.6248,-.5769,-.8714;-1.242,.4568,1.9814;2.7162,.5104,-1.3199;1.94,.5694,1.0409;2.7648,-1.7092,.1259;-1.7119,1.3191,-.0725;-1.6909,2.6882,.4604;-1.9997,1.1544,-1.5023;-1.4338,.3035,.7788;-.295,3.3073,.3613;-3.492,.9653,-1.7795;-1.3547,-1.0944,.2043;-.3053,-1.5519,-.483;-.0323,-2.9242,-.994;4.0253,1.0843,-1.1162;1.9011,.097,2.417;-2.423,3.274,-.1017;-2.0179,2.6509,1.4991;-1.6233,2.0468,-2.0086;-1.4258,.3185,-1.8949;-.2985,4.3221,.7689;.4232,2.7033,.9182;.0408,3.358,-.6783;-3.8549,.0493,-1.3076;-4.0753,1.8038,-1.3898;-3.6734,.8943,-2.8558;.0295,-2.898,-2.0866;.9337,-3.269,-.6163;-.8126,-3.6213,-.6957;4.0056,1.7711,-.2671;4.2579,1.628,-2.0295;4.7673,.2995,-.9524;2.3186,.902,3.0197;2.5042,-.8061,2.5186;.8636,-.0825,2.6956; 0.4463290 0.2841138 0.2326937 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= 526 RedAO= T EigKep= 1.94D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33228012655 -1625.33228013 1 1.620470638264e+03 -7.569344401041e+03 2.455054173865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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 4.9243 251.78 0.0173 0.000 77 80 -0.20161 79 80 0.61797 79 81 -0.21671 -1625.15131695 2 Singlet-A 5.3861 230.19 0.0231 0.000 77 80 0.46333 78 80 -0.42748 79 81 -0.28692 3 Singlet-A 5.4983 225.50 0.0277 0.000 77 80 0.40002 77 81 -0.15453 78 80 0.43881 78 81 0.25675 79 80 0.19246 4 Singlet-A 5.8350 212.48 0.0736 0.000 77 81 0.23820 78 80 -0.14972 78 81 0.61971 79 80 -0.12681 5 Singlet-A 5.9868 207.10 0.0093 0.000 78 82 0.14505 79 81 -0.18401 79 82 0.61771 79 83 0.12063 79 84 -0.12741 6 Singlet-A 6.0296 205.63 0.0411 0.000 77 81 0.37425 78 80 0.23673 78 81 -0.13780 78 82 0.23794 79 80 -0.11411 79 81 -0.34631 79 82 -0.23418 79 84 0.10143 7 Singlet-A 6.0596 204.61 0.0300 0.000 77 81 -0.18145 78 80 -0.11161 78 82 0.59295 78 83 0.18395 79 81 0.19399 8 Singlet-A 6.2785 197.47 0.0604 0.000 77 80 -0.16364 77 81 -0.24284 79 80 -0.10486 79 81 -0.21294 79 82 -0.12053 79 83 0.48275 79 85 -0.26024 9 Singlet-A 6.3410 195.53 0.0662 0.000 77 80 0.11740 77 81 0.20703 78 82 -0.18199 78 83 0.46065 78 84 0.10017 78 85 -0.16063 79 80 0.10071 79 81 0.21771 79 83 0.26970 10 Singlet-A 6.3827 194.25 0.0778 0.000 77 80 -0.11571 77 81 -0.25203 78 82 -0.10685 78 83 0.42601 78 85 -0.11819 79 81 -0.21581 79 83 -0.36807 PT11219.100S Sun Sep 8 19:28:00 2024 -101.56448 -77.20730 -19.17863 -19.16868 -19.16284 -19.09599 -19.09577 -14.35294 -10.28698 -10.26562 -10.24338 -10.24316 -10.22455 -10.21716 -10.20983 -10.18028 -10.17252 -10.16405 -9.47887 -7.24369 -7.23357 -7.23326 -6.68754 -4.85006 -4.84958 -4.84799 -1.12126 -1.06883 -1.05051 -1.04924 -0.98166 -0.94887 -0.88771 -0.79718 -0.78108 -0.75895 -0.74101 -0.72001 -0.71189 -0.65956 -0.65132 -0.62719 -0.57968 -0.55430 -0.53796 -0.53465 -0.50545 -0.49986 -0.49119 -0.48434 -0.47584 -0.46973 -0.45922 -0.45515 -0.45155 -0.44044 -0.43579 -0.43340 -0.41897 -0.41203 -0.40521 -0.40200 -0.39097 -0.38033 -0.37890 -0.37667 -0.37391 -0.36829 -0.36128 -0.35584 -0.34989 -0.34292 -0.33248 -0.32526 -0.30868 -0.30457 -0.27455 -0.25467 -0.25132 -0.02821 -0.01019 -0.00727 0.00063 0.00907 0.01245 0.01673 0.02706 0.03161 0.03281 0.03722 0.03934 0.04495 0.04928 0.05280 0.05912 0.06230 0.06424 0.06483 0.07346 0.07905 0.07959 0.08399 0.08933 0.09136 0.09600 0.10092 0.10323 0.10392 0.11032 0.11132 0.11364 0.11626 0.12116 0.12242 0.12684 0.12775 0.13322 0.13802 0.13907 0.14796 0.15098 0.15377 0.15950 0.16162 0.16408 0.16541 0.16710 0.17258 0.17641 0.18045 0.18237 0.18287 0.18746 0.19138 0.19841 0.19911 0.20139 0.20727 0.20926 0.21347 0.21547 0.21999 0.22351 0.22934 0.23272 0.23715 0.23723 0.24047 0.24865 0.25240 0.25709 0.25969 0.26487 0.27151 0.27355 0.28095 0.28251 0.28785 0.29311 0.29502 0.29781 0.30186 0.31463 0.31762 0.32596 0.32875 0.33578 0.33778 0.34146 0.34303 0.34715 0.35771 0.36201 0.36561 0.36645 0.37698 0.38186 0.38777 0.39094 0.40176 0.40593 0.42031 0.42333 0.42413 0.43234 0.44015 0.44391 0.44940 0.45389 0.46248 0.46705 0.47128 0.47897 0.48400 0.48559 0.49199 0.49658 0.49929 0.50301 0.52098 0.52587 0.53357 0.53553 0.54765 0.55301 0.55654 0.56187 0.57168 0.57664 0.58186 0.59400 0.60037 0.60254 0.61208 0.61760 0.62279 0.63138 0.63688 0.64747 0.66217 0.66643 0.66933 0.67451 0.68099 0.68141 0.69568 0.69657 0.70426 0.70865 0.71382 0.71918 0.72624 0.73257 0.74251 0.74504 0.74971 0.75523 0.77102 0.77281 0.77971 0.78208 0.79739 0.81055 0.82087 0.83264 0.84444 0.86823 0.87045 0.88236 0.90622 0.90904 0.92397 0.93520 0.94444 0.96402 0.96692 0.97184 0.97696 0.98287 1.00421 1.00818 1.02199 1.04181 1.04415 1.06442 1.06662 1.07320 1.08222 1.10171 1.12418 1.14293 1.14873 1.15724 1.17006 1.18771 1.18915 1.20755 1.20953 1.22097 1.24290 1.24751 1.25506 1.26068 1.26618 1.27090 1.29384 1.30455 1.31641 1.33257 1.34230 1.35077 1.35125 1.37839 1.38823 1.39815 1.41207 1.43076 1.43974 1.44557 1.46227 1.46586 1.47303 1.48426 1.48634 1.49778 1.50719 1.52380 1.53352 1.53389 1.54168 1.55392 1.55946 1.56235 1.56694 1.57496 1.58095 1.58496 1.58757 1.60009 1.60356 1.61593 1.62269 1.62866 1.63798 1.64782 1.66191 1.66765 1.67575 1.68904 1.69371 1.70191 1.70620 1.71908 1.72521 1.73345 1.73803 1.75604 1.76724 1.77243 1.78531 1.79690 1.80859 1.80974 1.82581 1.83425 1.84158 1.85160 1.86113 1.87719 1.89084 1.91022 1.92154 1.92469 1.95210 1.95519 1.96656 1.98236 2.00332 2.02910 2.04273 2.05644 2.09316 2.09450 2.10861 2.12252 2.14206 2.15830 2.16529 2.17679 2.18748 2.19553 2.22371 2.23058 2.24150 2.26672 2.27680 2.30121 2.31551 2.34334 2.35728 2.36721 2.38994 2.41213 2.42422 2.43450 2.45103 2.45993 2.46747 2.47729 2.47790 2.48713 2.50284 2.50743 2.51699 2.52768 2.53757 2.54145 2.54661 2.55819 2.56495 2.57207 2.58399 2.59342 2.61170 2.61602 2.62318 2.63318 2.64810 2.65170 2.66485 2.67468 2.68349 2.68870 2.70074 2.71007 2.73259 2.76054 2.76582 2.77634 2.79286 2.80102 2.82264 2.83793 2.86413 2.87580 2.88492 2.89367 2.89590 2.90504 2.91617 2.92297 2.93887 2.94558 2.96418 2.96905 2.97367 2.97978 3.01203 3.01384 3.03926 3.04611 3.07244 3.08632 3.09355 3.10805 3.13933 3.15384 3.16857 3.22613 3.24157 3.25974 3.30571 3.31946 3.38050 3.42230 3.43606 3.46122 3.52185 3.53512 3.61987 3.62998 3.69658 3.76940 3.77591 3.79392 3.80007 3.80363 3.80867 3.81898 3.82370 3.82877 3.83757 3.84454 3.86737 3.89799 3.99995 4.01467 4.03807 4.04730 4.18944 4.24060 4.25128 4.27543 4.87756 4.95815 5.01685 5.03303 5.06753 5.08773 5.10721 5.15845 5.17239 5.20468 5.23917 5.27406 5.31641 5.45898 5.50515 5.62212 5.82727 7.34320 9.81230 13.99587 14.03418 14.13494 23.59942 23.84988 23.89268 23.89743 23.91209 23.93179 23.96714 23.98226 24.00310 24.20131 25.94814 26.20466 26.69355 35.55978 49.90264 49.91307 49.92968 49.96752 50.05383 163.43999 215.81116 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 Cl P O 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 0.533570 0.113282 -0.078320 -0.215370 -0.180111 -0.204522 -0.174290 0.257344 -0.206683 -0.120216 -1.130750 -0.393126 -0.523033 1.178516 -0.824519 -0.697219 -0.225083 -0.270790 0.146237 0.183754 0.151644 0.176939 0.142341 0.166356 0.130634 0.158822 0.141472 0.144695 0.173147 0.200772 0.168514 0.172435 0.166123 0.180744 0.155023 0.184282 0.217386 0.00000 0.5321 3.0027 -2.4906 3.9373 -117.2546 -118.8273 -123.4457 5.9326 6.3316 0.3002 2.5880 1.0152 -3.6032 5.9326 6.3316 0.3002 57.2378 7.7262 -1.2175 -13.5312 48.3063 -16.3678 24.8311 -1.1322 -6.1293 -0.4295 -3466.5688 -2123.5874 -1099.6241 147.6186 -83.8223 27.7897 20.9782 41.4899 -6.1997 -987.3639 -764.7742 -536.2767 -26.8443 -20.0448 11.3378 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Phosphamidon_E CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3322801 RMSD=4.215e-09 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.3287567443 -2.3153701894 1.1040682603 0 2.1040948709 -0.1516901042 -0.3654029567 0 0.6151613468 -0.5410507866 -0.8782559812 0 -1.1214558922 0.5543746829 2.0330513537 0 2.5030362006 0.7364243011 -1.6273248167 0 1.928242736 0.9489877845 0.7818306894 0 2.9601170388 -1.2973749931 0.0080752161 0 -1.8708728926 1.1338443666 -0.037100129 0 -1.9818543382 2.5438455931 0.360948187 0 -2.2548651472 0.7866998538 -1.4104459724 0 -1.3928691475 0.2539001659 0.8743650937 0 -0.6910512133 3.312212399 0.0694534678 0 -3.7282972226 0.391801801 -1.5226608656 0 -1.1827992733 -1.1768338503 0.4281132492 0 -0.1450763529 -1.5746057611 -0.3120239203 0 0.2586727494 -2.950103998 -0.7165644276 0 3.7395219533 1.4815420038 -1.6062028736 0 2.0672488544 0.6223196834 2.1932952081 0 -2.8284169882 2.9753019613 -0.1796848525 0 -2.2122735169 2.5766654436 1.4254376351 0 -2.0410815387 1.6598084273 -2.0320959266 0 -1.6131375339 -0.0107469574 -1.7771172826 0 -0.7911495952 4.3563817159 0.3788557128 0 0.1436530153 2.8606326806 0.6080203916 0 -0.4538209593 3.2936078694 -0.998060096 0 -3.9286815651 -0.5065831162 -0.9342611273 0 -4.380004347 1.1903600524 -1.1582266304 0 -3.9894105171 0.1870618772 -2.5648464488 0 0.2239963702 -3.0314422279 -1.8077075351 0 1.2896172518 -3.1349603201 -0.4039077922 0 -0.3969614003 -3.7007007724 -0.2801213607 0 3.7031875974 2.2462087195 -0.8271064452 0 3.821898283 1.9503840337 -2.584547267 0 4.5879264831 0.8130350869 -1.4424818536 0 2.4267285367 1.5303828992 2.6747270498 0 2.7883412059 -0.1861280676 2.3197839385 0 1.088954088 0.3497292728 2.5868131973 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3288,-2.3154,1.1041;2.1041,-.1517,-.3654;.6152,-.5411,-.8783;-1.1215,.5544,2.0331;2.503,.7364,-1.6273;1.9282,.949,.7818;2.9601,-1.2974,.0081;-1.8709,1.1338,-.0371;-1.9819,2.5438,.3609;-2.2549,.7867,-1.4104;-1.3929,.2539,.8744;-.6911,3.3122,.0695;-3.7283,.3918,-1.5227;-1.1828,-1.1768,.4281;-.1451,-1.5746,-.312;.2587,-2.9501,-.7166;3.7395,1.4815,-1.6062;2.0672,.6223,2.1933;-2.8284,2.9753,-.1797;-2.2123,2.5767,1.4254;-2.0411,1.6598,-2.0321;-1.6131,-.0107,-1.7771;-.7912,4.3564,.3789;.1437,2.8606,.608;-.4538,3.2936,-.9981;-3.9287,-.5066,-.9343;-4.38,1.1904,-1.1582;-3.9894,.1871,-2.5648;.224,-3.0314,-1.8077;1.2896,-3.135,-.4039;-.397,-3.7007,-.2801;3.7032,2.2462,-.8271;3.8219,1.9504,-2.5845;4.5879,.813,-1.4425;2.4267,1.5304,2.6747;2.7883,-.1861,2.3198;1.089,.3497,2.5868; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phosphamidon_E CONF75 gas 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 35 31 16 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 34.9688527 30.9737634 15.9949146 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 3 1 0 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 14.2400000 12.9400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 997 A 889 A 889 1284 997 79 79 1868.5326169966 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 -0.0453082112 0.000000 5.146944 0.000000 3.967931 1.622203 0.000000 3.249003 4.081089 3.562514 0.000000 6.334049 1.593847 2.399400 5.154458 0.000000 5.374190 1.599550 2.588491 3.319930 2.485880 0.000000 5.496335 1.478125 2.618478 4.918205 2.649490 2.590291 0.000000 3.661831 4.190555 3.113388 2.276607 4.670957 3.890771 5.408450 0.000000 4.927935 4.948584 4.218614 2.737555 5.228216 4.243769 6.269177 1.469307 0.000000 3.993880 4.579653 3.206743 3.632666 4.763107 4.725548 5.792375 1.467664 2.509967 0.000000 2.744048 3.732330 2.781333 1.227397 4.655036 3.394333 4.701638 1.354089 2.419577 2.499455 0.000000 5.951655 4.472199 4.177557 3.412716 4.440263 3.599029 5.880739 2.479641 1.530206 3.318709 3.239399 0.000000 4.023332 5.970882 4.488998 4.411932 6.241733 6.133317 7.066212 2.491494 3.351020 1.529555 3.349474 4.504275 0.000000 1.751114 3.533307 2.311598 2.361498 4.633656 3.784550 4.165899 2.455423 3.806108 2.895702 1.513364 4.530120 3.570112 0.000000 2.706013 2.662012 1.402432 3.314401 3.752783 3.444371 3.133935 3.223299 4.559417 3.351642 2.511561 4.931998 4.262848 1.335251 0.000000 3.226822 3.370463 2.440649 4.663316 4.411025 4.498396 3.248756 4.655671 6.030297 4.556649 3.940088 6.382508 5.264414 2.555898 1.489517 0.000000 7.654157 2.623291 3.792416 6.142712 1.443795 3.044183 3.306924 5.836052 6.142664 6.037698 5.831103 5.078303 7.547373 5.952701 5.109309 5.705020 0.000000 5.398268 2.673459 3.591158 3.193452 3.847086 1.455427 3.042635 4.554682 4.842003 5.629799 3.721253 4.399369 6.888383 4.112862 3.999686 4.949792 4.239215 0.000000 5.467074 5.843136 4.971013 3.697405 5.960925 5.258923 7.197093 2.080430 1.093209 2.575600 3.252360 2.178052 3.047596 4.507517 5.283890 6.702895 6.885063 5.927487 0.000000 4.903964 5.411291 4.798077 2.376707 5.911006 4.495269 6.615945 2.082619 1.089637 3.353808 2.523954 2.166527 3.970295 4.017864 4.952285 6.421754 6.768605 4.766905 1.764926 0.000000 5.071521 4.820983 3.637410 4.311974 4.654620 4.917213 6.157858 2.070173 2.551801 1.092918 3.293064 2.994917 2.171189 3.851729 4.124914 5.317028 5.799012 5.984036 2.404547 3.581127 0.000000 3.758275 3.978771 2.460587 3.883104 4.186119 4.473330 5.075134 2.098613 3.351599 1.087283 2.673746 3.911793 2.168108 2.531401 2.597567 3.642563 5.559416 5.450706 3.597941 4.160532 1.743246 0.000000 6.884943 5.409166 5.248132 4.159414 5.289661 4.378107 6.795178 3.423970 2.168729 4.252845 4.175877 1.093636 5.287768 5.547278 6.005942 7.462359 5.721201 5.040422 2.523848 2.506455 3.827078 4.939200 0.000000 5.757593 3.723570 3.742030 2.991662 3.882746 2.620946 5.057809 2.730621 2.163141 3.758762 3.037580 1.091196 5.062305 4.253584 4.538853 5.960907 4.442404 3.350129 3.076821 2.509820 3.631151 4.125532 1.778662 0.000000 6.276541 4.337426 3.982673 4.139658 3.959566 3.786751 5.808993 2.756095 2.178057 3.114227 3.691559 1.093714 4.406572 4.748708 4.926000 6.290535 4.608421 4.865832 2.531751 3.078880 2.501585 3.587437 1.771772 1.767466 0.000000 3.160104 6.069921 4.544319 4.220319 6.587291 6.274330 6.997778 2.780373 3.843542 2.168178 3.206214 5.106162 1.092458 3.137701 3.980392 4.853053 7.950188 6.856181 3.728739 4.245074 3.075960 2.513564 5.934375 5.504606 5.149775 0.000000 4.649273 6.668824 5.294133 4.605092 6.913925 6.604246 7.837504 2.748792 3.144986 2.177791 3.732474 4.429202 1.093266 4.282780 5.127934 6.233445 8.137087 7.288514 2.559489 3.646398 2.540588 3.079162 5.026549 5.135457 4.456930 1.770161 0.000000 4.741400 6.487150 4.957501 5.431459 6.582751 6.841009 7.557739 3.431341 4.259693 2.168145 4.309834 5.252169 1.093732 4.323781 4.791408 5.595013 7.895003 7.714433 3.848530 4.979035 2.499758 2.511239 6.023079 5.856388 4.960428 1.773031 1.771370 0.000000 3.937988 3.729341 2.686808 5.423998 4.407196 5.045194 3.713544 4.987298 6.375945 4.569549 4.538859 6.678548 5.236456 3.227622 2.120296 1.094720 5.724207 5.723249 6.931714 6.916611 5.214284 3.535618 7.771198 6.368575 6.412583 4.937870 6.280308 5.355822 0.000000 4.004791 3.092694 2.721813 5.036193 4.237541 4.300285 2.517344 5.324090 6.598209 5.381068 4.507116 6.761150 6.234511 3.261803 2.121673 1.093057 5.362802 4.633285 7.371824 6.944956 6.060888 4.480223 7.814251 6.187436 6.687233 5.866880 7.170914 6.601032 1.765479 0.000000 2.750810 4.342584 3.371282 4.897073 5.469280 5.306027 4.138721 5.060069 6.474351 4.986602 4.238342 7.027776 5.421280 2.736611 2.141201 1.087995 6.761999 5.556854 7.105707 6.753489 5.874317 4.163633 8.093591 6.643204 7.031289 4.806593 6.368530 5.765445 1.779611 1.783237 0.000000 7.805241 2.918936 4.160209 5.858327 2.088100 2.724315 3.715732 5.738607 5.815476 6.161886 5.730104 4.609720 7.690877 6.096365 5.447299 6.235268 1.092258 3.799492 6.603983 6.338441 5.898516 5.853177 5.109427 3.886823 4.290337 8.113863 8.158581 8.150822 6.396870 5.912817 7.244042 0.000000 8.344645 3.506304 4.404752 6.907084 2.032085 3.990141 4.244090 6.289982 6.535418 6.297597 6.483512 5.409714 7.782174 6.625905 5.772937 6.340404 1.088006 5.260259 7.145664 7.272100 5.896115 5.834175 5.987553 4.954849 4.754258 8.296482 8.359619 8.007886 6.194108 6.085094 7.419159 1.786114 0.000000 8.007018 2.874059 4.234945 6.689042 2.094470 3.469866 3.034421 6.617712 7.029231 6.842917 6.438193 6.033195 8.327271 6.384354 5.420339 5.781921 1.092473 4.428212 7.827656 7.588022 6.708831 6.264487 6.693806 5.305543 5.636486 8.633209 8.980365 8.673076 5.827288 5.248252 6.824515 1.793164 1.784566 0.000000 6.314382 3.489391 4.494030 3.735499 4.375368 2.041951 3.923232 5.097120 5.080973 6.257717 4.411353 4.436543 7.536496 5.040336 5.017551 6.022963 4.477965 1.088844 6.152399 4.916886 6.490937 6.206007 4.859222 3.354590 4.989578 7.587178 7.819128 8.391930 6.764207 5.704072 6.638418 3.795338 5.457368 4.704973 0.000000 5.674181 2.771211 3.882801 3.989621 4.063517 2.096081 2.570676 5.385676 5.834772 6.347830 4.445827 5.422965 7.587158 4.508866 4.178423 4.822675 4.370268 1.090670 6.913028 5.782649 6.757933 6.015677 6.100357 4.382609 5.798988 7.470602 8.085571 8.362823 5.630974 4.284890 5.409056 4.081192 5.448430 4.288529 1.789737 0.000000 4.580615 3.161884 3.608971 2.287891 4.461852 2.078817 3.586655 4.032410 4.381608 5.229737 3.016804 4.275725 6.332097 3.485863 3.691768 4.742422 5.088015 1.089138 5.467444 4.148029 5.731296 5.145399 4.946022 3.333744 4.888547 6.189338 6.681429 7.235734 5.611799 4.596492 5.180081 4.699542 6.064161 5.356555 1.786424 1.801767 0.000000 C10H19ClNO5P 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 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6892,-2.1335,.6577;2.0929,-.4327,-.1964;.6248,-.5769,-.8714;-1.242,.4568,1.9814;2.7162,.5104,-1.3199;1.94,.5694,1.0409;2.7648,-1.7092,.1259;-1.7119,1.3191,-.0725;-1.6909,2.6882,.4604;-1.9997,1.1544,-1.5023;-1.4338,.3035,.7788;-.295,3.3073,.3613;-3.492,.9653,-1.7795;-1.3547,-1.0944,.2043;-.3053,-1.5519,-.483;-.0323,-2.9242,-.994;4.0253,1.0843,-1.1162;1.9011,.097,2.417;-2.423,3.274,-.1017;-2.0179,2.6509,1.4991;-1.6233,2.0468,-2.0086;-1.4258,.3185,-1.8949;-.2985,4.3221,.7689;.4232,2.7033,.9182;.0408,3.358,-.6783;-3.8549,.0493,-1.3076;-4.0753,1.8038,-1.3898;-3.6734,.8943,-2.8558;.0295,-2.898,-2.0866;.9337,-3.269,-.6163;-.8126,-3.6213,-.6957;4.0056,1.7711,-.2671;4.2579,1.628,-2.0295;4.7673,.2995,-.9524;2.3186,.902,3.0197;2.5042,-.8061,2.5186;.8636,-.0825,2.6956; 0.4463290 0.2841138 0.2326937 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= 889 RedAO= T EigKep= 1.15D-06 NBF= 889 NBsUse= 889 1.00D-06 EigRej= -1.00D+00 NBFU= 889 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= 987 987 987 987 987 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.33727002444 -1625.43318918533 -0.095919160893 -1625.43216827357 0.001020911758 -1625.43514488681 -0.002976613240 -1625.43521961048 -0.000074723671 -1625.43523518169 -0.000015571204 -1625.43523750067 -0.000002318981 -1625.43523766950 -0.000000168830 -1625.43523771567 -0.000000046174 -1625.43523771781 -0.000000002135 -1625.43523771786 -0.000000000048 -1625.43523771793 -0.000000000073 -1625.43523772 12 1.620147695481e+03 -7.569763289749e+03 2.455693047765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615500 LenY= 11321620494 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. PT9903.200S Sun Sep 8 19:48:47 2024 -101.56197 -77.18795 -19.17731 -19.16781 -19.16106 -19.09478 -19.09094 -14.35209 -10.28395 -10.26290 -10.24037 -10.24019 -10.22126 -10.21609 -10.20862 -10.17793 -10.17154 -10.16365 -9.47646 -7.24055 -7.23156 -7.23125 -6.66392 -4.82707 -4.82660 -4.82430 -1.11326 -1.06332 -1.04639 -1.04394 -0.97147 -0.94683 -0.88381 -0.79341 -0.78044 -0.75779 -0.73671 -0.71781 -0.70833 -0.65805 -0.65069 -0.62314 -0.57714 -0.55036 -0.53608 -0.53083 -0.50296 -0.49898 -0.48919 -0.48243 -0.47466 -0.46811 -0.45764 -0.45383 -0.45079 -0.43918 -0.43401 -0.43160 -0.41668 -0.41063 -0.40519 -0.40032 -0.39059 -0.37922 -0.37833 -0.37506 -0.37233 -0.36776 -0.36098 -0.35541 -0.34880 -0.34211 -0.33109 -0.32399 -0.30740 -0.30304 -0.27348 -0.25459 -0.25025 -0.02747 -0.01026 -0.00835 -0.00007 0.00810 0.01267 0.01570 0.02635 0.03062 0.03260 0.03647 0.03766 0.04439 0.04726 0.05115 0.05755 0.06061 0.06234 0.06278 0.07173 0.07696 0.07780 0.08199 0.08747 0.08954 0.09610 0.09833 0.10105 0.10198 0.10718 0.10819 0.11104 0.11374 0.11853 0.11960 0.12364 0.12529 0.13174 0.13535 0.13756 0.14374 0.14824 0.15051 0.15608 0.15751 0.15905 0.16086 0.16309 0.16726 0.17086 0.17617 0.17680 0.17774 0.18238 0.18453 0.19199 0.19305 0.19752 0.20088 0.20248 0.20595 0.20816 0.21426 0.21805 0.22044 0.22556 0.22948 0.23037 0.23195 0.23875 0.24099 0.24219 0.24638 0.25342 0.25654 0.26062 0.26551 0.26742 0.27134 0.27625 0.27771 0.28380 0.28621 0.29084 0.29846 0.30098 0.30678 0.30823 0.31354 0.31480 0.31897 0.32279 0.32443 0.32839 0.33081 0.33781 0.34173 0.34437 0.34925 0.35072 0.35186 0.35705 0.35995 0.36284 0.36372 0.36707 0.37799 0.38256 0.38597 0.39313 0.39600 0.39681 0.39877 0.40191 0.40683 0.41735 0.41802 0.42661 0.42758 0.43484 0.43601 0.44004 0.44146 0.45016 0.45901 0.46351 0.46603 0.46863 0.47480 0.47625 0.47962 0.48642 0.49089 0.49824 0.50068 0.50418 0.50789 0.51358 0.51781 0.52157 0.52868 0.53479 0.54003 0.54325 0.55064 0.55308 0.56036 0.56426 0.57050 0.57526 0.58552 0.59084 0.59215 0.59541 0.60320 0.60679 0.60908 0.61141 0.61984 0.62183 0.62549 0.62946 0.63642 0.64245 0.64694 0.65426 0.65554 0.66122 0.66428 0.66814 0.66969 0.67468 0.67998 0.68358 0.69321 0.69413 0.70125 0.70378 0.71103 0.71671 0.72198 0.72508 0.72929 0.73633 0.73690 0.75090 0.75228 0.75729 0.76461 0.76898 0.77363 0.78423 0.78642 0.79282 0.80674 0.80954 0.82271 0.82704 0.83277 0.83409 0.83889 0.84670 0.85120 0.86169 0.86281 0.86672 0.87680 0.87961 0.89402 0.89669 0.89813 0.91129 0.91531 0.92135 0.92397 0.93407 0.94487 0.94640 0.94806 0.95376 0.95935 0.97146 0.97404 0.97626 0.98208 0.98880 0.99726 1.00146 1.01191 1.01328 1.01549 1.02414 1.02758 1.03603 1.03806 1.04437 1.05577 1.05667 1.06521 1.06986 1.07535 1.07650 1.08824 1.09523 1.10473 1.11036 1.11171 1.11381 1.12102 1.12331 1.13206 1.13569 1.14145 1.14441 1.15000 1.15413 1.16219 1.16965 1.17289 1.17574 1.18054 1.18302 1.18813 1.19222 1.20068 1.20690 1.20870 1.21464 1.21911 1.22282 1.23063 1.23547 1.23843 1.24610 1.25003 1.25626 1.25907 1.26527 1.27000 1.27685 1.28153 1.28791 1.29252 1.29714 1.30205 1.30782 1.31288 1.31751 1.32091 1.32616 1.33398 1.33524 1.34439 1.35083 1.35628 1.36237 1.36529 1.36681 1.37584 1.37923 1.38159 1.38710 1.39228 1.40342 1.40504 1.40680 1.41136 1.42433 1.42792 1.43602 1.44733 1.44802 1.45487 1.46125 1.46341 1.46908 1.47667 1.48248 1.48904 1.50621 1.51224 1.51875 1.52892 1.53643 1.53981 1.55321 1.56327 1.56794 1.57723 1.58361 1.58555 1.59395 1.60059 1.61795 1.62593 1.64249 1.65532 1.66316 1.66837 1.67484 1.68951 1.70240 1.72145 1.72342 1.73785 1.75170 1.76289 1.77082 1.79222 1.80183 1.81146 1.82992 1.83701 1.83835 1.85306 1.86088 1.87058 1.87812 1.89744 1.90243 1.90960 1.91485 1.91885 1.93365 1.94036 1.94782 1.95448 1.96306 1.97423 1.98359 1.99337 2.00142 2.01554 2.02074 2.02489 2.03309 2.04187 2.05415 2.06114 2.06735 2.07839 2.08050 2.08875 2.09650 2.10524 2.11416 2.11623 2.12256 2.12836 2.13744 2.15574 2.16001 2.16443 2.17451 2.18712 2.19662 2.20737 2.21725 2.22987 2.23352 2.24055 2.26760 2.27019 2.29149 2.29709 2.30335 2.31473 2.32154 2.34081 2.35212 2.36800 2.38382 2.38645 2.39710 2.41197 2.43691 2.45213 2.46435 2.47092 2.49139 2.51749 2.54483 2.56315 2.59232 2.59990 2.62899 2.65460 2.66713 2.67979 2.69101 2.72025 2.75183 2.76226 2.76462 2.77841 2.79040 2.79249 2.80388 2.81945 2.82007 2.83836 2.84347 2.86156 2.87464 2.89194 2.90251 2.91751 2.91954 2.93510 2.93839 2.94126 2.94891 2.95818 2.96478 2.97164 2.97394 2.97914 3.00218 3.00634 3.02228 3.02522 3.03702 3.04273 3.05775 3.06449 3.06840 3.07994 3.09086 3.09919 3.10803 3.12171 3.13914 3.14504 3.15041 3.15595 3.16865 3.18547 3.19132 3.20276 3.21108 3.22906 3.23537 3.24754 3.25382 3.26258 3.27772 3.28959 3.29933 3.30329 3.31544 3.32522 3.33226 3.34240 3.34794 3.35804 3.36033 3.36812 3.37808 3.38235 3.40629 3.42279 3.42937 3.43890 3.45693 3.47494 3.48211 3.49645 3.51720 3.52816 3.53927 3.54319 3.55769 3.56190 3.56719 3.58217 3.59074 3.60071 3.60871 3.61798 3.62391 3.63223 3.63643 3.66277 3.66698 3.67499 3.68653 3.69402 3.69798 3.70710 3.71368 3.72774 3.73043 3.75181 3.75317 3.76912 3.77826 3.79124 3.80693 3.81734 3.82336 3.83260 3.84835 3.85510 3.86503 3.87923 3.90086 3.90534 3.92447 3.93770 3.94509 3.97017 3.97971 4.00871 4.03523 4.04890 4.06925 4.10135 4.10606 4.11985 4.14517 4.16262 4.18059 4.18685 4.21324 4.21946 4.23727 4.24967 4.25441 4.26335 4.27695 4.29082 4.29471 4.30035 4.31189 4.31311 4.32017 4.33137 4.34017 4.34370 4.34773 4.36289 4.36981 4.37692 4.38951 4.40232 4.40574 4.43015 4.43466 4.43920 4.44963 4.46515 4.46809 4.48110 4.48532 4.49897 4.50694 4.51652 4.52253 4.53739 4.54237 4.54423 4.55622 4.57392 4.58921 4.60759 4.62932 4.63583 4.64523 4.65641 4.67622 4.69789 4.70903 4.73454 4.74282 4.74734 4.75635 4.77553 4.79688 4.82598 4.84397 4.86747 4.91691 4.94228 4.99159 5.01870 5.02673 5.04504 5.06839 5.07797 5.08741 5.10125 5.12175 5.13578 5.15906 5.16435 5.17784 5.18514 5.19183 5.21687 5.22901 5.23336 5.24788 5.27840 5.29343 5.29995 5.31795 5.32901 5.34602 5.35439 5.39506 5.40815 5.42636 5.43334 5.44535 5.47184 5.47973 5.50245 5.51898 5.53630 5.55419 5.56344 5.57640 5.59469 5.61002 5.62737 5.63466 5.66629 5.68450 5.70073 5.71533 5.72526 5.75366 5.75934 5.76730 5.77343 5.78626 5.78764 5.79184 5.80821 5.81821 5.82578 5.82628 5.84176 5.85485 5.86257 5.87621 5.90222 5.93262 5.95116 5.97221 5.98891 6.00069 6.02879 6.11584 6.17299 6.27764 6.34304 6.36056 6.40025 6.46507 6.55664 6.63666 6.74147 6.93199 7.20427 7.20917 7.23458 7.23781 7.25944 7.26568 7.28705 7.30222 7.32977 7.33473 7.34631 7.35056 7.37077 7.37546 7.40765 7.43129 7.46662 7.50291 7.51278 7.53309 7.58891 7.64493 7.68108 7.70856 7.71554 7.82777 7.83764 7.91826 7.92489 7.92823 7.94191 7.95160 7.96159 7.96859 7.97697 8.00327 8.06910 8.11011 8.13081 8.15009 8.17751 8.22351 8.29623 8.30477 8.33276 8.34386 8.39978 8.42780 8.48463 8.51248 8.61675 10.09752 10.60947 10.65770 10.92711 11.25343 11.41600 14.17709 14.23123 14.28982 14.37834 14.39672 14.40701 14.42593 14.43300 14.44601 14.45643 14.46988 14.48048 14.50610 14.51953 14.53717 14.56073 14.56429 14.59692 14.65129 14.71846 14.80670 14.82625 14.85720 14.89608 14.91048 15.03262 15.14286 15.19445 24.21855 24.26237 24.28462 24.29079 24.31988 24.48524 24.50408 24.52149 25.20106 25.70091 26.26508 26.99972 28.49305 36.16584 50.13967 50.15179 50.17093 50.24028 50.49781 164.63370 216.11910 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 Cl P O 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 -0.730496 0.377349 -0.433670 -0.647379 -0.306404 -0.320189 -0.361279 -0.155785 -0.094110 -0.222384 -0.114769 -0.427829 -0.462539 0.486525 0.853393 -0.271555 -0.104172 -0.256375 0.142135 0.164996 0.147957 0.202176 0.140688 0.213059 0.141403 0.182024 0.136630 0.143536 0.165676 0.189509 0.168380 0.168665 0.151959 0.176322 0.149727 0.180208 0.226617 -0.00000 0.4390 3.0935 -2.5812 4.0528 -117.3249 -118.3993 -122.7034 5.7664 5.9925 0.2187 2.1509 1.0766 -3.2275 5.7664 5.9925 0.2187 55.0075 6.9750 -2.0869 -12.2309 47.1578 -16.0710 24.9560 -1.2109 -5.5699 -0.3642 -3469.7137 -2122.0313 -1098.5006 138.4208 -82.1190 24.7217 19.8611 36.2800 -6.4389 -985.6394 -762.5375 -535.7219 -25.9664 -19.4537 11.7500 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Phosphamidon_E CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4352377 RMSD=5.149e-09 Dipole=-0.0724711,1.1157468,-1.1367923 Quadrupole=1.2041907,1.9390824,-3.1432731,4.6997864,3.6160552,-0.1585352 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.3287567443 -2.3153701894 1.1040682603 0 2.1040948709 -0.1516901042 -0.3654029567 0 0.6151613468 -0.5410507866 -0.8782559812 0 -1.1214558922 0.5543746829 2.0330513537 0 2.5030362006 0.7364243011 -1.6273248167 0 1.928242736 0.9489877845 0.7818306894 0 2.9601170388 -1.2973749931 0.0080752161 0 -1.8708728926 1.1338443666 -0.037100129 0 -1.9818543382 2.5438455931 0.360948187 0 -2.2548651472 0.7866998538 -1.4104459724 0 -1.3928691475 0.2539001659 0.8743650937 0 -0.6910512133 3.312212399 0.0694534678 0 -3.7282972226 0.391801801 -1.5226608656 0 -1.1827992733 -1.1768338503 0.4281132492 0 -0.1450763529 -1.5746057611 -0.3120239203 0 0.2586727494 -2.950103998 -0.7165644276 0 3.7395219533 1.4815420038 -1.6062028736 0 2.0672488544 0.6223196834 2.1932952081 0 -2.8284169882 2.9753019613 -0.1796848525 0 -2.2122735169 2.5766654436 1.4254376351 0 -2.0410815387 1.6598084273 -2.0320959266 0 -1.6131375339 -0.0107469574 -1.7771172826 0 -0.7911495952 4.3563817159 0.3788557128 0 0.1436530153 2.8606326806 0.6080203916 0 -0.4538209593 3.2936078694 -0.998060096 0 -3.9286815651 -0.5065831162 -0.9342611273 0 -4.380004347 1.1903600524 -1.1582266304 0 -3.9894105171 0.1870618772 -2.5648464488 0 0.2239963702 -3.0314422279 -1.8077075351 0 1.2896172518 -3.1349603201 -0.4039077922 0 -0.3969614003 -3.7007007724 -0.2801213607 0 3.7031875974 2.2462087195 -0.8271064452 0 3.821898283 1.9503840337 -2.584547267 0 4.5879264831 0.8130350869 -1.4424818536 0 2.4267285367 1.5303828992 2.6747270498 0 2.7883412059 -0.1861280676 2.3197839385 0 1.088954088 0.3497292728 2.5868131973