Gaussian 16 GINC-GUADALIX ALCAMI Optimization Imicyafos CONF152 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 560 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C11H21N4O2PS)] C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.1820609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0995,.5022,.0229;1.096,-1.0019,-.9982;.7694,-.3456,-2.4068;1.763,-2.3184,-.9591;-.4531,-1.1552,-.3306;-2.3995,-.6515,.5895;-1.0376,1.0656,-.4176;-2.3232,3.1271,.0223;-1.0376,-2.4433,.015;-2.1414,-2.0248,.979;-1.327,-.135,-.0548;-3.4139,.1144,1.2886;-2.9617,.6389,2.6434;2.9777,-.5012,1.2736;1.7589,.2939,-3.2267;2.0798,-1.0737,2.3596;1.5,1.7802,-3.294;1.2482,-.038,3.0992;-1.7603,2.13,-.1584;-1.4417,-2.9326,-.8739;-.3053,-3.1079,.4656;-1.8109,-2.0841,2.0224;-3.0387,-2.6347,.8729;-3.7462,.9365,.6585;-4.2748,-.5465,1.4052;-3.7856,1.1608,3.129;-2.6419,-.1642,3.3084;-2.1433,1.3504,2.5422;3.701,.1964,1.7008;3.5341,-1.2869,.7659;1.6807,-.1644,-4.2128;2.7657,.0922,-2.8514;2.7281,-1.5984,3.0675;1.4363,-1.8426,1.9263;.6725,-.5013,3.9006;1.879,.7293,3.5509;.5491,.469,2.4338;2.2119,2.2434,-3.9778;.4948,1.9907,-3.6559;1.6142,2.2517,-2.3186; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488925/Gau-3298208.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488925/" 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 Imicyafos CONF152 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 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.0766 1.8282 1.5879 1.4763 1.6937 1.4354 1.4561 1.3714 1.4506 1.3535 1.4507 1.2871 1.3124 1.1592 1.5241 1.0922 1.0867 1.0961 1.0902 1.5215 1.0878 1.0916 1.0896 1.0906 1.0892 1.521 1.092 1.0883 1.5102 1.0902 1.0932 1.5203 1.0939 1.0923 1.0904 1.089 1.0893 1.0901 1.0912 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 99.8427 103.6617 114.4919 108.2859 119.0106 101.4756 108.7855 123.3025 122.7377 126.4959 110.7626 110.3728 119.6567 125.5902 125.2366 101.4166 110.5896 111.6455 111.7092 113.1841 108.2274 102.6483 111.1327 110.918 111.6476 112.3874 108.0961 108.4681 119.5962 131.9352 113.7838 109.4829 106.4587 110.245 110.3635 106.1703 109.7117 112.1011 111.4549 107.6214 107.2577 108.5028 114.2989 103.598 108.8241 110.6192 111.2951 107.7624 110.2248 106.2522 110.887 111.174 110.7814 107.3998 114.452 107.0246 109.2373 109.6413 110.502 105.5534 109.5139 111.3018 111.5991 108.1892 108.0128 108.1049 110.9177 111.3541 111.7588 107.4485 107.9205 107.2374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 7 7 19 19 8 8 12 12 -1 -2 185.2315 estimate D2E/DX2|estimate D2E/DX2 179.5299 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 37 -158.7183 -27.4816 94.0671 -72.0243 167.5288 53.0684 51.5814 -76.9277 163.8423 -133.3595 47.4267 117.9228 -61.2911 -8.3593 172.4268 -111.838 127.6075 11.2074 161.0329 -80.3488 40.2196 -19.6429 98.9754 -140.4563 -174.0602 6.1851 6.647 -173.1077 -22.2949 97.1819 -142.5371 179.9088 -60.6144 59.6666 10.6289 -169.6578 166.8109 -13.4759 78.007 -158.142 -43.7771 -76.1671 47.684 162.0489 -176.7202 3.5926 24.0956 -95.0218 143.3163 -93.7155 147.1672 25.5053 143.8216 24.7042 -96.9577 -177.3165 -57.8072 64.037 59.2462 178.7555 -59.4003 -57.7232 61.7861 -176.3697 -55.1397 -176.8352 69.3449 61.3153 -60.3802 -174.2002 -178.9162 59.3883 -54.4317 -175.8059 -56.2252 64.6458 -58.2536 61.327 -177.8019 61.0871 -179.3323 -58.4612 -176.6655 -57.0549 62.8548 -56.4146 63.1959 -176.8943 59.5239 179.1344 -60.9558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 579 A 560 A 880 579 1966.0467035649 40 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= 560 RedAO= T EigKep= 9.65D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 Berny optimization. local minimum Step number 15 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00300 0.00490 0.00499 0.00508 0.00633 0.00839 0.01025 0.01232 0.01274 0.01545 0.01716 0.02128 0.02193 0.02919 0.03285 0.03523 0.04303 0.04376 0.04674 0.04686 0.04884 0.05085 0.05410 0.05533 0.05583 0.05607 0.05664 0.05698 0.05727 0.05775 0.05829 0.05900 0.06007 0.07979 0.08222 0.08344 0.08848 0.09592 0.09759 0.10547 0.10859 0.11630 0.11811 0.12096 0.12477 0.12583 0.13014 0.13580 0.13870 0.14319 0.15593 0.15973 0.16000 0.16002 0.16011 0.16022 0.16042 0.16095 0.16207 0.18934 0.20686 0.21485 0.21608 0.22210 0.22219 0.22361 0.22898 0.23532 0.23937 0.24394 0.25080 0.26012 0.27626 0.29040 0.29796 0.30292 0.30484 0.31211 0.33405 0.34132 0.34209 0.34389 0.34480 0.34567 0.34594 0.34625 0.34694 0.34726 0.34753 0.34776 0.34794 0.34839 0.34855 0.34891 0.34938 0.35000 0.35015 0.35062 0.35173 0.35491 0.35686 0.36399 0.37552 0.38214 0.38327 0.44789 0.50985 0.53393 0.54353 0.64832 0.77097 0.83961 1.29385 -5.22676438e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.98102 3.51073 3.01542 2.80631 3.21671 2.75601 2.78484 2.62057 2.77161 2.58140 2.76986 2.45150 2.48572 2.20093 2.89295 2.06693 2.05539 2.07318 2.06200 2.89259 2.05713 2.06580 2.06463 2.06568 2.06236 2.89293 2.06585 2.05872 2.86288 2.06167 2.06556 2.89091 2.07252 2.06622 2.06717 2.06263 2.06234 2.06614 2.06771 2.06357 1.72368 1.83161 1.98568 1.89896 2.07219 1.76717 1.89128 2.17091 2.13355 2.22366 1.92553 1.92287 2.09103 2.17877 2.19501 1.77056 1.91991 1.93655 1.94917 1.98685 1.89807 1.78909 1.93040 1.93001 1.94697 1.96607 1.89979 1.89274 2.09221 2.29823 1.98193 1.89533 1.85521 1.92504 1.93356 1.86804 1.91450 1.94956 1.93142 1.88747 1.88035 1.89869 2.01189 1.79246 1.88010 1.93642 1.93693 1.89825 1.90310 1.83875 1.91658 1.95567 1.95296 1.89323 2.00696 1.86144 1.89857 1.91610 1.92561 1.84753 1.91604 1.92708 1.93479 1.89867 1.89688 1.88963 1.93313 1.94211 1.94227 1.88052 1.88826 1.87499 3.24311 3.13418 -2.83002 -0.53688 1.57328 -1.15271 3.02253 1.02033 0.92827 -1.31387 2.90319 -2.30982 0.86713 2.04983 -1.05641 -0.14264 3.03431 -1.98890 2.19222 0.15669 2.80786 -1.40979 0.69126 -0.36368 1.70186 -2.48028 -3.05064 0.09462 0.12284 -3.01509 -0.41138 1.66623 -2.51111 -3.12977 -1.05215 1.05369 0.19428 -2.95157 2.88678 -0.25907 1.34487 -2.79001 -0.78544 -1.30782 0.84048 2.84505 -3.08327 0.06297 0.44569 -1.62026 2.52025 -1.59867 2.61857 0.47589 2.52675 0.46080 -1.68187 -3.11749 -1.02491 1.09336 1.03379 3.12637 -1.03854 -1.03129 1.06129 -3.10362 -0.94765 -3.07611 1.22158 1.07994 -1.04852 -3.03402 -3.09070 1.06403 -0.92147 -3.07082 -0.97757 1.11647 -1.04221 1.05104 -3.13810 1.08870 -3.10124 -1.00719 -3.09477 -1.00337 1.08715 -0.99614 1.09525 -3.09741 1.03350 3.12489 -1.06777 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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-0.00002 -0.00016 -0.00021 -0.00022 -0.00010 -0.00006 -0.00011 0.00009 0.00012 0.00008 0.00017 0.00008 -0.00003 -0.00012 0.00010 0.00011 0.00006 -0.00030 -0.00029 -0.00033 -0.00004 0.00006 0.00039 0.00049 0.00013 0.00006 0.00005 -0.00033 -0.00040 -0.00040 0.00021 0.00009 -0.00010 -0.00011 -0.00006 -0.00014 -0.00015 -0.00010 -0.00007 -0.00008 -0.00003 -0.00004 -0.00004 -0.00003 0.00002 0.00002 0.00003 0.00005 0.00004 0.00005 0.00005 0.00003 0.00005 0.00006 0.00004 0.00006 0.00004 0.00001 0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00003 0.00012 0.00009 0.00014 -0.00010 -0.00012 -0.00011 -0.00004 -0.00005 -0.00004 -0.00011 -0.00012 -0.00011 3.98105 3.51074 3.01538 2.80629 3.21671 2.75615 2.78484 2.62062 2.77158 2.58133 2.76982 2.45151 2.48573 2.20093 2.89298 2.06694 2.05539 2.07319 2.06201 2.89256 2.05715 2.06581 2.06464 2.06569 2.06237 2.89290 2.06585 2.05873 2.86282 2.06167 2.06554 2.89091 2.07253 2.06623 2.06719 2.06263 2.06235 2.06615 2.06772 2.06358 1.72367 1.83161 1.98565 1.89894 2.07217 1.76720 1.89131 2.17078 2.13355 2.22369 1.92550 1.92291 2.09111 2.17882 2.19487 1.77059 1.91993 1.93657 1.94919 1.98684 1.89801 1.78909 1.93040 1.93004 1.94697 1.96609 1.89974 1.89276 2.09228 2.29813 1.98192 1.89531 1.85525 1.92500 1.93360 1.86803 1.91451 1.94959 1.93142 1.88745 1.88034 1.89868 2.01188 1.79246 1.88011 1.93644 1.93694 1.89822 1.90304 1.83875 1.91651 1.95574 1.95298 1.89327 2.00698 1.86148 1.89857 1.91608 1.92559 1.84749 1.91602 1.92711 1.93482 1.89864 1.89686 1.88964 1.93313 1.94212 1.94230 1.88051 1.88824 1.87498 3.24334 3.13403 -2.82990 -0.53681 1.57336 -1.15290 3.02232 1.02016 0.92849 -1.31360 2.90341 -2.30960 0.86713 2.05004 -1.05642 -0.14244 3.03429 -1.98906 2.19202 0.15647 2.80776 -1.40985 0.69115 -0.36359 1.70198 -2.48021 -3.05047 0.09470 0.12282 -3.01520 -0.41129 1.66634 -2.51105 -3.13007 -1.05244 1.05335 0.19424 -2.95150 2.88716 -0.25858 1.34500 -2.78996 -0.78539 -1.30815 0.84008 2.84465 -3.08307 0.06306 0.44559 -1.62037 2.52019 -1.59881 2.61842 0.47579 2.52668 0.46072 -1.68191 -3.11753 -1.02495 1.09333 1.03381 3.12639 -1.03852 -1.03124 1.06133 -3.10357 -0.94760 -3.07608 1.22162 1.08000 -1.04848 -3.03396 -3.09066 1.06404 -0.92144 -3.07081 -0.97759 1.11650 -1.04220 1.05101 -3.13808 1.08882 -3.10115 -1.00706 -3.09487 -1.00349 1.08705 -0.99618 1.09520 -3.09745 1.03339 3.12477 -1.06788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.001604 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.493944e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.1067 1.8578 1.5957 1.485 1.7022 1.4584 1.4737 1.3867 1.4667 1.366 1.4657 1.2973 1.3154 1.1647 1.5309 1.0938 1.0877 1.0971 1.0912 1.5307 1.0886 1.0932 1.0926 1.0931 1.0914 1.5309 1.0932 1.0894 1.515 1.091 1.093 1.5298 1.0967 1.0934 1.0939 1.0915 1.0913 1.0934 1.0942 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 98.7596 104.9434 113.771 108.8024 118.728 101.2511 108.3621 124.3841 122.2432 127.4064 110.3248 110.1724 119.807 124.8344 125.7649 101.4458 110.0029 110.9562 111.6792 113.8383 108.7513 102.5071 110.6037 110.5815 111.553 112.6477 108.8502 108.4462 119.8748 131.6786 113.5562 108.5943 106.2954 110.2967 110.7851 107.0309 109.6926 111.7017 110.6625 108.1443 107.736 108.787 115.273 102.7004 107.7217 110.9486 110.9776 108.7619 109.0397 105.3528 109.8119 112.0519 111.8964 108.4742 114.9905 106.6524 108.7799 109.7843 110.3292 105.8556 109.781 110.4137 110.8552 108.7856 108.683 108.2678 110.7603 111.2747 111.2842 107.7458 108.1891 107.429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 7 19 8 12 -1 185.8167 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 -162.1483 -30.7612 90.1421 -66.0453 173.1782 58.4606 53.1859 -75.2792 166.3407 -132.3431 49.6826 117.4464 -60.5278 -8.1725 173.8533 -113.9555 125.6052 8.9775 160.8785 -80.7748 39.6061 -20.8374 97.5093 -142.1098 -174.7887 5.4213 7.0383 -172.7517 -23.5706 95.468 -143.8762 -179.3226 -60.284 60.3718 11.1314 -169.1124 165.4001 -14.8437 77.0556 -159.8561 -45.0025 -74.9326 48.1557 163.0094 -176.6586 3.6081 25.5364 -92.834 144.3999 -91.5968 150.0328 27.2667 144.7722 26.4018 -96.3643 -178.6191 -58.7231 62.645 59.2317 179.1277 -59.5042 -59.0884 60.8076 -177.8243 -54.2964 -176.2482 69.9911 61.8762 -60.0756 -173.8363 -177.084 60.9642 -52.7965 -175.9448 -56.0107 63.9692 -59.7141 60.22 -179.8001 62.3781 -177.6878 -57.7079 -177.3171 -57.4891 62.2892 -57.0746 62.7535 -177.4683 59.2151 179.0432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500369149 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7013,.5744,-1.3386;1.5007,.2301,.73;1.9723,-1.2793,.9435;2.1032,1.2924,1.5749;-.1548,.1176,1.1095;-2.3329,-.3676,1.0179;-.7598,-1.4885,-.4566;-2.1995,-2.9317,-1.8636;-.7536,.8483,2.2405;-2.2376,.8258,1.8652;-1.1132,-.6596,.4766;-3.6218,-.7416,.4285;-4.0111,.1104,-.7821;1.6775,2.432,-1.3198;3.2482,-1.8163,.4845;.355,3.0643,-.8784;2.9905,-2.8514,-.5913;-.8756,2.6006,-1.6599;-1.5743,-2.2327,-1.1728;-.565,.3115,3.1747;-.3359,1.8492,2.3219;-2.5246,1.7228,1.3024;-2.8897,.7318,2.735;-3.5852,-1.7942,.1534;-4.3634,-.6446,1.2257;-4.9886,-.2045,-1.1549;-4.0696,1.1718,-.5274;-3.2898,-.0176,-1.5911;1.9046,2.6858,-2.3586;2.5,2.7678,-.6893;3.7133,-2.2526,1.3697;3.8841,-1.0035,.1242;.4747,4.1493,-.9841;.2171,2.8816,.1908;-1.7713,3.1283,-1.3212;-.761,2.7917,-2.7311;-1.0438,1.5288,-1.5351;3.9345,-3.3141,-.8936;2.3213,-3.629,-.2188;2.5289,-2.3939,-1.468; 0.3943431 0.2765263 0.2320325 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 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= 560 RedAO= T EigKep= 9.78D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 1 -3.28364547e-01 1.66146380e+00 1.15551571e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 15 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004534639 0.011545646 -0.000717963 -0.002521989 0.001901340 0.001412746 -0.006947535 -0.002823016 -0.000600015 0.004161827 -0.008973080 0.000002862 0.008847130 -0.003437671 -0.003943335 -0.006033486 0.000033336 -0.000060372 0.001862427 0.011211675 -0.003782318 -0.005428298 0.010488957 0.001522499 -0.000844387 -0.009365908 0.001304572 -0.002162080 -0.008312800 0.003982582 -0.001757172 0.000035355 -0.000212062 -0.007103082 0.003182787 0.000807202 0.000954896 0.001990260 0.004410158 0.005551445 -0.003236736 0.002556317 0.008362308 0.003740860 -0.009261977 0.000204208 -0.003878918 0.001809438 -0.000740950 0.003793670 0.000021121 -0.003188335 0.001903727 0.002516576 0.003820477 -0.006127213 -0.000995217 -0.000603467 -0.000141551 -0.001520519 0.001646612 -0.000060305 -0.000017929 0.000759231 0.000745476 0.001106886 -0.001212291 -0.000336865 -0.000248352 0.001056044 0.000702251 -0.001017860 -0.000952367 -0.001282544 0.000243729 -0.001826812 0.001097646 0.000785777 0.000605551 -0.001902744 0.000593801 0.001372751 0.000747282 -0.001336020 0.000297762 0.001475424 0.000344214 -0.000212432 -0.001036448 -0.001219763 -0.001277656 -0.001216301 -0.000729793 -0.000304710 -0.001192254 0.001412188 0.001225128 -0.000984432 0.001288868 -0.001147488 -0.000629677 -0.001102160 -0.001250830 -0.001061540 0.001560808 0.001565273 0.001460570 0.000722966 -0.000831754 0.000320866 -0.001150142 0.001822274 0.000746994 -0.001743864 -0.002106982 -0.000807421 -0.000316371 -0.000195880 -0.000316699 0.001570720 0.011545646 0.003434308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.19849287317 -1541.19849486674 -0.000001993575 -1541.19849484340 0.000000023343 -1541.19849489444 -0.000000051037 -1541.19849489682 -0.000000002380 -1541.19849489770 -0.000000000887 -1541.19849489767 0.000000000036 -1541.19849489780 -0.000000000130 -1541.19849489781 -0.000000000015 -1541.19849490 9 1.536726204391e+03 -7.535310063902e+03 2.502864477173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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) PT33258.400S 2024-09-20T09:11:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.243426 -0.014407 -0.038624 -0.029575 -0.217770 0.002874 0.138937 -0.331803 -0.088802 -0.308640 -0.244952 -0.229151 -0.387832 -0.810219 -0.193541 0.179184 -0.420624 -0.720343 -0.057012 0.185057 0.197652 0.166511 0.166140 0.197297 0.147002 0.155530 0.126805 0.176261 0.190389 0.247524 0.165657 0.191988 0.143953 0.146646 0.146357 0.146827 0.162762 0.141956 0.160736 0.165823 -0.00000 -88.86069 -77.18895 -19.16429 -19.09542 -14.37294 -14.36685 -14.32586 -14.27760 -10.31905 -10.24473 -10.24332 -10.24154 -10.22787 -10.21649 -10.21319 -10.18754 -10.17780 -10.17139 -10.16956 -7.94763 -6.67140 -5.91118 -5.90772 -5.90162 -4.83361 -4.83305 -4.83183 -1.07889 -1.04845 -0.99035 -0.94899 -0.92982 -0.87181 -0.82540 -0.79811 -0.77730 -0.77354 -0.75530 -0.69724 -0.68483 -0.66994 -0.64994 -0.64137 -0.60880 -0.59048 -0.55794 -0.54162 -0.52205 -0.49858 -0.49502 -0.48838 -0.47763 -0.46899 -0.46654 -0.45628 -0.44676 -0.44487 -0.43018 -0.42726 -0.41702 -0.40539 -0.40344 -0.40050 -0.39611 -0.39088 -0.38083 -0.37706 -0.37270 -0.37032 -0.36043 -0.35508 -0.35035 -0.34244 -0.33808 -0.32815 -0.31278 -0.29976 -0.27932 -0.26869 -0.25556 -0.24698 -0.02611 -0.01686 -0.00879 0.00139 0.00281 0.00470 0.01075 0.01783 0.02160 0.02494 0.02992 0.03391 0.04006 0.04253 0.04633 0.05094 0.05431 0.05491 0.06247 0.06362 0.06727 0.06936 0.07378 0.07632 0.07810 0.07923 0.08692 0.08904 0.09207 0.09644 0.09743 0.10094 0.10220 0.10555 0.11307 0.11369 0.11937 0.12242 0.12642 0.12855 0.12908 0.13273 0.13912 0.13925 0.14179 0.14222 0.14638 0.14977 0.15248 0.15634 0.16046 0.16384 0.16605 0.16864 0.17171 0.17512 0.17741 0.18195 0.18350 0.18571 0.19023 0.19121 0.19798 0.20105 0.20361 0.20561 0.20636 0.21234 0.21568 0.21879 0.22065 0.22289 0.22613 0.22974 0.23236 0.23627 0.24199 0.24327 0.24698 0.24939 0.25567 0.25885 0.26438 0.26844 0.27163 0.27595 0.27990 0.28630 0.28909 0.29009 0.29554 0.29804 0.30284 0.30413 0.30904 0.31214 0.31528 0.31968 0.32567 0.32867 0.33233 0.33762 0.34003 0.34348 0.34642 0.34821 0.35283 0.35496 0.36417 0.37166 0.37410 0.37755 0.38301 0.39310 0.39549 0.40585 0.40938 0.42144 0.42852 0.43481 0.43782 0.44707 0.45035 0.45510 0.46852 0.47065 0.47226 0.48617 0.49076 0.50638 0.50963 0.51833 0.52714 0.53612 0.54352 0.54714 0.55514 0.56734 0.57153 0.58076 0.58604 0.59076 0.59825 0.60330 0.61425 0.61686 0.62229 0.63536 0.64027 0.64777 0.65279 0.65484 0.65936 0.66194 0.66958 0.67440 0.67998 0.68355 0.68751 0.69301 0.69625 0.69791 0.70280 0.70932 0.71932 0.72187 0.72663 0.73405 0.73936 0.74541 0.74875 0.75490 0.75959 0.76264 0.76628 0.77214 0.78670 0.79797 0.80695 0.81545 0.82005 0.82674 0.83200 0.85071 0.85358 0.87377 0.88297 0.89919 0.91079 0.91828 0.92088 0.94604 0.94946 0.95320 0.96414 0.97472 0.98020 0.99102 1.00395 1.00782 1.01352 1.02508 1.02930 1.03404 1.05084 1.05239 1.07500 1.08314 1.08963 1.09546 1.09738 1.11580 1.13103 1.13394 1.14295 1.14835 1.17404 1.18368 1.18693 1.21426 1.21936 1.22237 1.23625 1.24236 1.25391 1.27123 1.28694 1.29150 1.30780 1.31142 1.32389 1.32841 1.34551 1.35864 1.36501 1.38858 1.40736 1.41468 1.43420 1.43909 1.44215 1.45730 1.47247 1.48701 1.49351 1.50799 1.51845 1.52298 1.53698 1.54082 1.54595 1.54919 1.55369 1.55497 1.56602 1.57486 1.57740 1.58701 1.59369 1.60680 1.61052 1.62339 1.62748 1.63185 1.63643 1.64371 1.64956 1.65503 1.65753 1.66826 1.67526 1.67631 1.68510 1.69141 1.70626 1.71002 1.72593 1.73139 1.73599 1.74838 1.75466 1.76600 1.77373 1.78118 1.78456 1.79700 1.79749 1.80714 1.81660 1.82192 1.83451 1.85840 1.86160 1.87016 1.87188 1.89680 1.91297 1.91995 1.94618 1.96288 1.97901 1.98680 1.99885 2.01547 2.02415 2.03702 2.04367 2.06347 2.07755 2.09246 2.10226 2.10322 2.11668 2.12233 2.13012 2.13927 2.14436 2.16026 2.17363 2.17975 2.18648 2.21620 2.23463 2.25014 2.25564 2.27972 2.28748 2.29827 2.30591 2.30897 2.32315 2.34585 2.35715 2.37208 2.37779 2.44303 2.46488 2.46949 2.47575 2.48139 2.48588 2.49037 2.49094 2.50094 2.50972 2.51541 2.52223 2.53185 2.55634 2.56472 2.56911 2.57907 2.58035 2.58837 2.59340 2.61847 2.62721 2.64047 2.64331 2.64766 2.66018 2.66495 2.66877 2.67695 2.68765 2.69518 2.71303 2.72643 2.73409 2.74503 2.75589 2.76351 2.77020 2.78909 2.80501 2.82571 2.83325 2.84144 2.84829 2.86130 2.86691 2.87930 2.88795 2.89709 2.89791 2.91603 2.93401 2.94183 2.95253 2.95691 2.96167 2.99357 2.99636 3.01302 3.02516 3.04525 3.05907 3.06469 3.10036 3.11997 3.12669 3.19022 3.23494 3.24914 3.27739 3.29089 3.33673 3.34715 3.36777 3.46784 3.52825 3.55417 3.59034 3.59515 3.63974 3.73956 3.74234 3.75784 3.79840 3.80239 3.81129 3.81640 3.81831 3.82148 3.82324 3.82997 3.83568 3.87119 3.98504 3.98827 4.03655 4.04959 4.07448 4.08323 4.08889 4.18418 4.22499 4.22741 4.28211 4.37160 4.52839 4.65153 4.73029 4.91381 5.08807 5.09062 5.10735 5.12511 5.16383 5.20056 5.27583 5.49129 7.32447 8.01349 14.02479 14.04782 14.15768 17.40058 17.49825 17.52364 23.82872 23.82958 23.84785 23.85260 23.88330 23.89856 23.90578 23.97612 23.98052 23.99144 24.46498 35.47397 35.60738 35.70410 35.95854 49.92095 49.96387 163.45461 189.21278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.228004 -0.085501 -0.017283 -0.067026 -0.191763 0.010708 0.147914 -0.332391 -0.009887 -0.370576 -0.307643 -0.221032 -0.385586 -0.779685 -0.164353 0.186779 -0.429907 -0.730385 -0.023810 0.183864 0.197174 0.166564 0.168603 0.197148 0.148138 0.156583 0.127175 0.175714 0.187850 0.248192 0.168776 0.191623 0.145569 0.143812 0.146275 0.148207 0.171129 0.143702 0.161948 0.165378 -0.00000 -3.06318985e-01 1.73411911e+00 1.11566625e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7786 4.4077 2.8357 5.2986 -120.8606 -138.6165 -135.2326 -18.5937 -17.5192 -14.4550 10.7093 -7.0466 -3.6627 -18.5937 -17.5192 -14.4550 4.5888 58.2895 34.8148 53.2304 -6.4485 21.1728 3.1447 28.2427 25.6306 6.1188 -3578.7176 -2519.5306 -1382.1431 -146.3399 -80.0361 -154.3356 -144.0390 -88.6599 -73.7487 -1077.9031 -915.8667 -700.4979 -91.0245 -112.4146 -76.4562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1541.1984949 3.118E-9 9.604E-6 4.9529408,-15.4788373,10.5258964,17.2757339,-3.4825154,-5.2289413 C01 [X(C11H21N4O2P1S1)] 0.1171617 -1.8751866 0.9031389 0.000002017 0.000001722 0.000009674 0.000013416 -0.000003489 -0.000007061 -0.000014387 -0.000000944 0.000026040 0.000005069 0.000005533 -0.000007306 -0.000001366 -0.000023390 -0.000014123 -0.000002803 0.000016507 0.000028246 0.000004811 0.000014936 -0.000004480 0.000004030 0.000016194 0.000001043 0.000005630 0.000010120 0.000009740 -0.000005051 0.000001644 -0.000012317 -0.000012403 0.000014474 -0.000000099 0.000012229 -0.000009799 -0.000012338 -0.000002823 -0.000004652 -0.000010749 -0.000016507 0.000005603 -0.000016527 0.000022152 0.000017599 -0.000031488 0.000006387 0.000004081 -0.000001243 -0.000006503 -0.000018924 0.000014972 0.000002332 -0.000003257 -0.000001891 -0.000018259 -0.000039344 0.000010877 -0.000001568 -0.000004404 -0.000005706 0.000000852 -0.000005458 -0.000003964 0.000002497 -0.000000452 0.000006558 -0.000003839 -0.000002191 0.000005749 0.000001235 0.000009493 -0.000005213 -0.000007450 -0.000000892 -0.000003389 -0.000004539 0.000002841 0.000003655 0.000001127 -0.000002108 0.000004574 0.000005137 0.000003549 -0.000001824 0.000004976 0.000000834 0.000000826 0.000006120 -0.000004687 0.000004357 0.000001521 -0.000005275 -0.000001545 -0.000001113 -0.000000379 0.000007276 -0.000001773 -0.000005112 0.000004631 0.000000239 -0.000002563 0.000000215 -0.000003699 -0.000002266 0.000002682 0.000001560 0.000004046 0.000004464 -0.000004526 0.000002221 -0.000001877 0.000005576 0.000002005 -0.000005444 -0.000002234 0.000002669 -0.000002416 0.000001931 0.000003514 0.000005418 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1984,.5584,.0433;1.1503,-.9494,-.9892;.7989,-.3087,-2.4077;1.817,-2.2757,-.9504;-.3996,-1.1081,-.3034;-2.3785,-.6397,.6199;-1.0532,1.119,-.4078;-2.3801,3.17,.002;-.9714,-2.4189,.0525;-2.0733,-2.013,1.0347;-1.3094,-.0967,-.0344;-3.3986,.1289,1.3389;-2.9167,.676,2.6848;2.9906,-.494,1.3533;1.7774,.3,-3.3016;2.0219,-1.1388,2.348;1.4887,1.783,-3.4141;1.0781,-.1645,3.0552;-1.8003,2.1729,-.1601;-1.3822,-2.9023,-.8385;-.2143,-3.0689,.4853;-1.7161,-2.0327,2.0718;-2.9601,-2.6438,.9553;-3.7351,.9428,.6991;-4.2496,-.5436,1.4757;-3.7305,1.2149,3.1758;-2.5874,-.1247,3.3521;-2.0921,1.3766,2.5428;3.6568,.2109,1.8576;3.5945,-1.2492,.8516;1.6562,-.2144,-4.256;2.7876,.1084,-2.9307;2.6361,-1.6645,3.0891;1.4499,-1.9136,1.8304;.4518,-.6897,3.7814;1.6355,.6086,3.5928;.423,.3407,2.3423;2.1706,2.2391,-4.1377;.4622,1.9468,-3.7469;1.6191,2.2784,-2.4504; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Imicyafos CONF152 gas EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1984,.5584,.0433;1.1503,-.9494,-.9892;.7989,-.3087,-2.4077;1.817,-2.2757,-.9504;-.3996,-1.1081,-.3034;-2.3785,-.6397,.6199;-1.0532,1.119,-.4078;-2.3801,3.17,.002;-.9714,-2.4189,.0525;-2.0733,-2.013,1.0347;-1.3094,-.0967,-.0344;-3.3986,.1289,1.3389;-2.9167,.676,2.6848;2.9906,-.494,1.3533;1.7774,.3,-3.3016;2.0219,-1.1388,2.348;1.4887,1.783,-3.4141;1.0781,-.1645,3.0552;-1.8003,2.1729,-.1601;-1.3822,-2.9023,-.8385;-.2143,-3.0689,.4853;-1.7161,-2.0327,2.0718;-2.9601,-2.6438,.9553;-3.7351,.9428,.6991;-4.2496,-.5436,1.4757;-3.7305,1.2149,3.1758;-2.5874,-.1247,3.3521;-2.0921,1.3766,2.5428;3.6568,.2109,1.8576;3.5945,-1.2492,.8516;1.6562,-.2144,-4.256;2.7876,.1084,-2.9307;2.6361,-1.6645,3.0891;1.4499,-1.9136,1.8304;.4518,-.6897,3.7814;1.6355,.6086,3.5928;.423,.3407,2.3423;2.1706,2.2391,-4.1377;.4622,1.9468,-3.7469;1.6191,2.2784,-2.4504; Optimization Imicyafos CONF152 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 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 5 5 6 6 6 7 7 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 14 3 4 5 15 9 11 10 11 12 11 19 19 10 20 21 22 23 13 24 25 26 27 28 16 29 30 17 31 32 18 33 34 38 39 40 35 36 37 2.1067 1.8578 1.5957 1.485 1.7022 1.4584 1.4737 1.3867 1.4667 1.366 1.4657 1.2973 1.3154 1.1647 1.5309 1.0938 1.0877 1.0971 1.0912 1.5307 1.0886 1.0932 1.0926 1.0931 1.0914 1.5309 1.0932 1.0894 1.515 1.091 1.093 1.5298 1.0967 1.0934 1.0939 1.0915 1.0913 1.0934 1.0942 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 1 1 1 3 3 4 2 2 2 9 10 10 11 11 5 5 5 10 10 20 6 6 6 9 9 22 5 5 6 6 6 6 13 13 24 12 12 12 26 26 27 1 1 1 16 16 29 3 3 3 17 17 31 14 14 14 18 18 33 15 15 15 38 38 39 16 16 16 35 35 36 1 2 2 2 2 2 2 3 5 5 5 6 6 6 7 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 14 3 4 5 4 5 5 15 9 11 11 11 12 12 19 10 20 21 20 21 21 9 22 23 22 23 23 6 7 7 13 24 25 24 25 25 26 27 28 27 28 28 16 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 38 39 40 39 40 40 35 36 37 36 37 37 98.7596 104.9434 113.771 108.8024 118.728 101.2511 108.3621 124.3841 122.2432 127.4064 110.3248 110.1724 119.807 124.8344 125.7649 101.4458 110.0029 110.9562 111.6792 113.8383 108.7513 102.5071 110.6037 110.5815 111.553 112.6477 108.8502 108.4462 119.8748 131.6786 113.5562 108.5943 106.2954 110.2967 110.7851 107.0309 109.6926 111.7017 110.6625 108.1443 107.736 108.787 115.273 102.7004 107.7217 110.9486 110.9776 108.7619 109.0397 105.3528 109.8119 112.0519 111.8964 108.4742 114.9905 106.6524 108.7799 109.7843 110.3292 105.8556 109.781 110.4137 110.8552 108.7856 108.683 108.2678 110.7603 111.2747 111.2842 107.7458 108.1891 107.429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 7 7 19 19 8 8 12 12 -1 -2 185.8167 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.5756 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 14 14 14 2 2 2 1 4 5 1 1 3 3 4 4 2 2 2 2 2 2 11 11 11 2 2 9 9 11 11 11 12 12 12 10 10 12 12 10 10 10 11 11 11 19 19 5 5 5 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 1 1 1 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 14 14 14 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 14 14 14 3 3 3 5 5 5 5 5 5 15 15 15 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 4 5 16 29 30 15 15 15 9 11 9 11 9 11 17 31 32 10 20 21 10 20 21 6 7 6 7 9 22 23 9 22 23 5 7 5 7 13 24 25 13 24 25 5 6 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 18 33 34 18 33 34 18 33 34 38 39 40 38 39 40 38 39 40 35 36 37 35 36 37 35 36 37 -162.1483 -30.7612 90.1421 -66.0453 173.1782 58.4606 53.1859 -75.2792 166.3407 -132.3431 49.6826 117.4464 -60.5278 -8.1725 173.8533 -113.9555 125.6052 8.9775 160.8785 -80.7748 39.6061 -20.8374 97.5093 -142.1098 -174.7887 5.4213 7.0383 -172.7517 -23.5706 95.468 -143.8762 -179.3226 -60.284 60.3718 11.1314 -169.1124 165.4001 -14.8437 77.0556 -159.8561 -45.0025 -74.9326 48.1557 163.0094 -176.6586 3.6081 25.5364 -92.834 144.3999 -91.5968 150.0328 27.2667 144.7722 26.4018 -96.3643 -178.6191 -58.7231 62.645 59.2317 179.1277 -59.5042 -59.0884 60.8076 -177.8243 -54.2964 -176.2482 69.9911 61.8762 -60.0756 -173.8363 -177.084 60.9642 -52.7965 -175.9448 -56.0107 63.9692 -59.7141 60.22 -179.8001 62.3781 -177.6878 -57.7079 -177.3171 -57.4891 62.2892 -57.0746 62.7535 -177.4683 59.2151 179.0432 -61.1786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00143 0.00164 0.00215 0.00238 0.00250 0.00283 0.00337 0.00404 0.00609 0.00709 0.00826 0.00951 0.01268 0.01554 0.01610 0.03231 0.03598 0.03880 0.04220 0.04321 0.04353 0.04394 0.04408 0.04433 0.04464 0.04485 0.04542 0.04586 0.04596 0.04787 0.05021 0.05095 0.05364 0.06359 0.06974 0.07232 0.07293 0.08330 0.08418 0.08841 0.09107 0.09694 0.09808 0.10429 0.10515 0.11349 0.11613 0.12147 0.12251 0.12317 0.12422 0.12493 0.12559 0.12613 0.12829 0.13594 0.13622 0.14076 0.14237 0.15989 0.16108 0.16435 0.16653 0.16890 0.17344 0.18412 0.19444 0.20853 0.21862 0.22539 0.22846 0.23449 0.23977 0.24352 0.25893 0.27586 0.28057 0.28448 0.28666 0.29999 0.31257 0.31452 0.31551 0.32247 0.32325 0.32709 0.32793 0.33040 0.33140 0.33203 0.33298 0.33403 0.33453 0.33540 0.33649 0.33785 0.33865 0.34259 0.34360 0.34425 0.34428 0.34468 0.34587 0.34904 0.35472 0.35586 0.38619 0.39057 0.41779 0.51327 0.54387 0.60740 0.73503 1.14807 Angle between quadratic step and forces= 79.51 degrees. 1 2 3 0.00188840 0.00000216 0.00000000 0.00000091 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.98102 3.51073 3.01542 2.80631 3.21671 2.75601 2.78484 2.62057 2.77161 2.58140 2.76986 2.45150 2.48572 2.20093 2.89295 2.06693 2.05539 2.07318 2.06200 2.89259 2.05713 2.06580 2.06463 2.06568 2.06236 2.89293 2.06585 2.05872 2.86288 2.06167 2.06556 2.89091 2.07252 2.06622 2.06717 2.06263 2.06234 2.06614 2.06771 2.06357 1.72368 1.83161 1.98568 1.89896 2.07219 1.76717 1.89128 2.17091 2.13355 2.22366 1.92553 1.92287 2.09103 2.17877 2.19501 1.77056 1.91991 1.93655 1.94917 1.98685 1.89807 1.78909 1.93040 1.93001 1.94697 1.96607 1.89979 1.89274 2.09221 2.29823 1.98193 1.89533 1.85521 1.92504 1.93356 1.86804 1.91450 1.94956 1.93142 1.88747 1.88035 1.89869 2.01189 1.79246 1.88010 1.93642 1.93693 1.89825 1.90310 1.83875 1.91658 1.95567 1.95296 1.89323 2.00696 1.86144 1.89857 1.91610 1.92561 1.84753 1.91604 1.92708 1.93479 1.89867 1.89688 1.88963 1.93313 1.94211 1.94227 1.88052 1.88826 1.87499 3.24311 3.13418 -2.83002 -0.53688 1.57328 -1.15271 3.02253 1.02033 0.92827 -1.31387 2.90319 -2.30982 0.86713 2.04983 -1.05641 -0.14264 3.03431 -1.98890 2.19222 0.15669 2.80786 -1.40979 0.69126 -0.36368 1.70186 -2.48028 -3.05064 0.09462 0.12284 -3.01509 -0.41138 1.66623 -2.51111 -3.12977 -1.05215 1.05369 0.19428 -2.95157 2.88678 -0.25907 1.34487 -2.79001 -0.78544 -1.30782 0.84048 2.84505 -3.08327 0.06297 0.44569 -1.62026 2.52025 -1.59867 2.61857 0.47589 2.52675 0.46080 -1.68187 -3.11749 -1.02491 1.09336 1.03379 3.12637 -1.03854 -1.03129 1.06129 -3.10362 -0.94765 -3.07611 1.22158 1.07994 -1.04852 -3.03402 -3.09070 1.06403 -0.92147 -3.07082 -0.97757 1.11647 -1.04221 1.05104 -3.13810 1.08870 -3.10124 -1.00719 -3.09477 -1.00337 1.08715 -0.99614 1.09525 -3.09741 1.03350 3.12489 -1.06777 0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 -0.00005 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 -0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 -0.00002 0.00000 -0.00001 0.00015 0.00001 0.00011 -0.00004 -0.00009 -0.00015 0.00000 0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00017 -0.00002 0.00005 -0.00004 0.00002 0.00017 -0.00059 0.00010 0.00001 -0.00004 0.00010 0.00036 0.00030 -0.00015 0.00004 -0.00005 0.00001 -0.00002 0.00006 -0.00003 -0.00009 0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00005 0.00004 0.00001 -0.00001 -0.00004 0.00009 -0.00005 0.00003 -0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00008 -0.00001 -0.00004 -0.00007 -0.00016 0.00007 -0.00006 0.00013 -0.00001 0.00003 0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00005 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00020 -0.00004 0.00028 0.00007 0.00031 -0.00029 -0.00030 -0.00027 0.00248 0.00270 0.00249 0.00115 -0.00156 0.00131 -0.00140 0.00126 -0.00144 -0.00154 -0.00165 -0.00169 -0.00228 -0.00231 -0.00238 0.00001 -0.00002 -0.00008 0.00234 0.00233 -0.00010 -0.00011 -0.00014 -0.00015 -0.00016 -0.00187 -0.00188 -0.00189 0.00016 0.00017 0.00201 0.00201 -0.00035 -0.00045 -0.00044 -0.00230 -0.00240 -0.00239 0.00134 0.00133 0.00006 0.00008 0.00007 0.00011 0.00013 0.00011 0.00013 0.00015 0.00013 -0.00007 -0.00006 -0.00006 0.00003 0.00004 0.00004 0.00006 0.00007 0.00007 -0.00003 -0.00006 -0.00004 0.00001 -0.00002 0.00001 -0.00012 -0.00015 -0.00013 -0.00001 -0.00003 0.00002 0.00005 0.00004 0.00009 0.00018 0.00016 0.00021 -0.00013 -0.00014 -0.00013 -0.00005 -0.00006 -0.00005 -0.00013 -0.00014 -0.00013 0.00006 -0.00009 -0.00002 0.00000 -0.00001 0.00015 0.00001 0.00011 -0.00004 -0.00009 -0.00015 0.00000 0.00002 0.00001 0.00003 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00007 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00017 -0.00002 0.00005 -0.00004 0.00002 0.00017 -0.00059 0.00009 0.00001 -0.00004 0.00010 0.00035 0.00030 -0.00015 0.00004 -0.00005 0.00001 -0.00002 0.00006 -0.00003 -0.00009 0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00005 0.00004 0.00001 -0.00001 -0.00004 0.00009 -0.00005 0.00003 -0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00008 -0.00001 -0.00004 -0.00007 -0.00016 0.00007 -0.00006 0.00013 -0.00001 0.00003 0.00002 0.00006 -0.00001 -0.00002 -0.00001 -0.00005 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00005 0.00000 0.00001 0.00004 -0.00001 -0.00002 -0.00002 0.00020 -0.00004 0.00028 0.00007 0.00031 -0.00029 -0.00030 -0.00027 0.00248 0.00270 0.00249 0.00115 -0.00156 0.00131 -0.00140 0.00126 -0.00144 -0.00154 -0.00165 -0.00169 -0.00228 -0.00231 -0.00238 0.00001 -0.00002 -0.00008 0.00234 0.00233 -0.00010 -0.00011 -0.00014 -0.00015 -0.00016 -0.00187 -0.00188 -0.00189 0.00016 0.00017 0.00201 0.00201 -0.00035 -0.00045 -0.00044 -0.00230 -0.00240 -0.00239 0.00134 0.00133 0.00006 0.00008 0.00007 0.00011 0.00013 0.00011 0.00013 0.00015 0.00013 -0.00007 -0.00006 -0.00006 0.00003 0.00004 0.00004 0.00006 0.00007 0.00007 -0.00003 -0.00006 -0.00004 0.00001 -0.00002 0.00001 -0.00012 -0.00015 -0.00013 -0.00001 -0.00003 0.00002 0.00005 0.00004 0.00009 0.00018 0.00016 0.00021 -0.00013 -0.00014 -0.00013 -0.00005 -0.00006 -0.00005 -0.00013 -0.00014 -0.00013 3.98108 3.51064 3.01540 2.80632 3.21670 2.75616 2.78484 2.62068 2.77157 2.58131 2.76971 2.45150 2.48574 2.20094 2.89297 2.06696 2.05539 2.07321 2.06202 2.89257 2.05715 2.06583 2.06465 2.06570 2.06238 2.89294 2.06587 2.05874 2.86281 2.06168 2.06556 2.89092 2.07253 2.06623 2.06720 2.06264 2.06236 2.06616 2.06773 2.06358 1.72371 1.83144 1.98566 1.89902 2.07215 1.76718 1.89145 2.17032 2.13364 2.22367 1.92549 1.92297 2.09138 2.17907 2.19487 1.77060 1.91986 1.93656 1.94915 1.98691 1.89804 1.78900 1.93041 1.93004 1.94700 1.96612 1.89976 1.89269 2.09225 2.29824 1.98192 1.89528 1.85530 1.92499 1.93359 1.86802 1.91452 1.94957 1.93138 1.88746 1.88035 1.89871 2.01191 1.79249 1.88018 1.93640 1.93688 1.89818 1.90294 1.83882 1.91652 1.95581 1.95295 1.89326 2.00698 1.86150 1.89855 1.91607 1.92560 1.84748 1.91605 1.92711 1.93474 1.89864 1.89687 1.88968 1.93313 1.94212 1.94231 1.88051 1.88824 1.87497 3.24332 3.13414 -2.82974 -0.53682 1.57359 -1.15300 3.02223 1.02006 0.93075 -1.31117 2.90569 -2.30868 0.86557 2.05113 -1.05781 -0.14137 3.03287 -1.99044 2.19058 0.15499 2.80558 -1.41210 0.68888 -0.36367 1.70184 -2.48037 -3.04830 0.09695 0.12274 -3.01519 -0.41153 1.66608 -2.51128 -3.13164 -1.05403 1.05179 0.19444 -2.95140 2.88878 -0.25706 1.34453 -2.79046 -0.78588 -1.31012 0.83808 2.84266 -3.08194 0.06430 0.44576 -1.62017 2.52032 -1.59855 2.61870 0.47601 2.52688 0.46095 -1.68174 -3.11756 -1.02498 1.09330 1.03382 3.12640 -1.03850 -1.03122 1.06136 -3.10355 -0.94768 -3.07618 1.22154 1.07995 -1.04854 -3.03401 -3.09082 1.06387 -0.92160 -3.07083 -0.97760 1.11650 -1.04216 1.05107 -3.13802 1.08888 -3.10107 -1.00698 -3.09490 -1.00351 1.08702 -0.99619 1.09519 -3.09746 1.03337 3.12476 -1.06790 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.008722 0.001888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016159e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1954.5716584703 40 40 40 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 -0.0507710293 0.000000 2.106664 0.000000 2.952613 1.595690 0.000000 3.027446 1.485036 2.651324 0.000000 3.105980 1.702209 2.550226 2.587566 0.000000 4.766070 3.890622 4.401389 4.769155 2.233350 0.000000 3.330229 3.077579 3.077112 4.478517 2.323398 2.430157 0.000000 5.271040 5.514945 5.292837 6.941077 4.724136 3.859469 2.476872 0.000000 4.348754 2.783138 3.693204 2.966762 1.473672 2.338209 3.568646 5.763856 0.000000 5.083524 3.952041 4.796335 4.375435 2.326086 1.466675 3.595972 5.293759 1.530881 0.000000 3.569215 2.772807 3.181627 3.919426 1.386747 1.366018 1.297278 3.437818 2.348283 2.323563 0.000000 5.761005 5.222530 5.643441 6.182743 3.636137 1.465744 3.087443 3.474614 3.746641 2.537077 2.510336 0.000000 5.758101 5.716691 6.380461 6.658560 4.295201 2.506935 3.637782 3.702114 4.504618 3.265739 3.251893 1.530690 0.000000 1.857798 3.013550 4.356975 3.139901 3.823046 5.420911 4.696370 6.640420 4.592880 5.296424 4.535795 6.419540 6.167559 0.000000 3.381166 2.702165 1.458416 3.487722 3.963748 5.790757 4.130044 6.036140 5.118451 6.243536 4.512241 6.953779 7.616687 4.875487 0.000000 2.867652 3.454319 4.980136 3.494855 3.590952 4.753828 4.706243 6.591443 3.983401 4.388588 4.226028 5.657521 5.272327 1.530875 5.835057 0.000000 3.735857 3.668864 2.421502 4.759269 4.647610 6.090788 3.992484 5.344229 5.977040 6.847567 4.773327 7.015197 7.604623 5.492573 1.514972 6.482498 0.000000 3.293762 4.120432 5.471939 4.587835 3.788727 4.254913 4.264034 5.692044 4.277683 4.175012 3.905118 4.803390 4.099058 2.581214 6.411959 1.529804 6.768481 0.000000 4.317074 4.375152 4.238708 5.787954 3.570391 2.975504 1.315388 1.164683 4.670857 4.361664 2.325478 2.996608 3.403046 5.688202 5.116354 5.645122 4.643092 4.907772 0.000000 5.057143 3.201569 3.734544 3.261979 2.114422 2.870270 4.057643 6.210800 1.093772 2.185645 2.919465 4.242005 5.250920 5.452108 5.128876 4.985126 6.068596 5.358097 5.137378 0.000000 4.378826 2.920386 4.124963 2.610927 2.121617 3.256177 4.363509 6.621766 1.087664 2.207379 3.209912 4.592851 5.115194 4.201812 5.445888 3.492211 6.453423 4.087827 5.514417 1.773191 0.000000 5.113844 4.331150 5.418827 4.655715 2.868743 2.118297 4.064615 5.638504 2.186584 1.097079 2.889577 2.835586 3.025621 5.003661 6.820519 3.853280 7.411133 3.502090 4.761887 3.055683 2.417826 0.000000 6.139691 4.852536 5.558151 5.156410 3.240192 2.113521 4.433149 5.919844 2.195608 1.091165 3.192518 2.833193 3.743518 6.339668 7.016510 5.387522 7.647194 5.183035 5.078353 2.402925 2.818001 1.779824 0.000000 5.981931 5.504276 5.637028 6.626153 4.041859 2.085902 2.906671 2.698574 4.399643 3.407486 2.739081 1.088588 2.164266 6.908508 6.841524 6.339965 6.701657 5.472099 2.448430 4.762814 5.341841 3.848935 3.678242 0.000000 6.696405 5.949651 6.373688 6.759451 4.278574 2.059763 4.065533 4.411038 4.035923 2.662681 3.335403 1.093174 2.173853 7.241379 7.736867 6.359763 7.889925 5.569763 4.006758 4.374972 4.862238 2.998561 2.518773 1.754176 0.000000 6.737577 6.771481 7.349385 7.745029 5.347561 3.435144 4.474319 3.964765 5.529179 4.213075 4.229363 2.159577 1.092555 7.170446 8.551681 6.270214 8.425552 5.003973 3.971366 6.211252 6.160614 3.977878 4.518110 2.491645 2.500377 0.000000 5.858153 5.787604 6.684058 6.522050 4.372211 2.788128 4.247048 4.703334 4.331456 3.033168 3.619712 2.185254 1.093113 5.936787 7.968904 4.825156 8.126192 3.677689 4.270131 5.169877 4.745294 2.457349 3.497011 3.081446 2.541456 1.769858 0.000000 5.032392 5.328963 5.975464 6.389334 4.139977 2.800889 3.138728 3.123246 4.675793 3.710011 3.070015 2.170943 1.091354 5.545118 7.091480 4.826052 6.962160 3.561991 2.832770 5.499586 5.246137 3.462165 4.408734 2.507325 3.078991 1.763858 1.776047 0.000000 2.353619 3.966519 5.160478 4.177705 4.781718 6.219367 5.304825 6.974494 5.620901 6.201416 5.323287 7.074973 6.641739 1.093200 5.491549 2.176088 5.912908 2.867939 6.140083 6.507921 5.256087 5.826479 7.262775 7.517868 7.951494 7.570902 6.429344 5.905841 0.000000 2.422894 3.074550 4.395817 2.731371 4.160214 6.008510 5.366228 7.479806 4.780602 5.721998 5.114857 7.144302 7.033082 1.089428 4.790727 2.173608 5.641355 3.516399 6.468311 5.509730 4.237075 5.505019 6.702186 7.651915 7.900472 8.070336 6.762626 6.487952 1.774275 0.000000 4.401733 3.386483 2.039551 3.898940 4.543961 6.343003 4.891562 6.773165 5.506994 6.718283 5.160451 7.547963 8.359395 5.772619 1.090989 6.678391 2.174048 7.334150 5.867138 5.304346 5.841834 7.397234 7.373555 7.413345 8.236424 9.289304 8.711983 7.924920 6.446652 5.560171 0.000000 3.065054 2.751273 2.098172 3.247735 4.305923 6.313095 4.705143 6.684230 5.423743 6.622196 5.021561 7.516625 8.024731 4.330927 1.093046 5.477832 2.173702 6.231189 5.743494 5.552437 5.547653 7.063474 7.464054 7.511150 8.328490 9.000003 8.271549 7.441728 4.867624 4.098801 1.772219 0.000000 3.796037 4.399000 5.952169 4.166745 4.586340 5.682721 5.795476 7.620040 4.775317 5.149810 5.270783 6.534343 6.039536 2.123358 6.740719 1.096729 7.449349 2.163077 6.705587 5.753665 4.108135 4.484635 6.068789 7.287156 7.160458 6.988039 5.452082 5.648324 2.464919 2.469266 7.550688 6.277255 0.000000 3.140851 2.994875 4.578315 2.828177 2.936432 4.212406 4.524581 6.622282 3.046046 3.613265 3.793693 5.284064 5.148176 2.148681 5.598617 1.093397 6.416435 2.167497 5.587973 4.015075 2.431732 3.177363 4.554898 6.026842 5.872512 6.199536 4.670675 4.886627 3.063541 2.449284 6.322461 5.342848 1.747451 0.000000 4.310596 4.828381 6.210534 5.173893 4.193547 4.243588 4.804763 6.099214 4.349704 3.958752 4.244234 4.632671 3.796680 3.518408 7.273588 2.172896 7.678782 1.093355 5.366702 5.440793 4.119281 3.070196 4.842196 5.449381 5.238361 4.635294 3.120931 3.503631 3.845016 4.332825 8.140977 7.151567 2.490150 2.510111 0.000000 3.594186 4.863836 6.127599 5.384499 4.719023 5.148581 4.847086 5.964835 5.338011 5.212610 4.725010 5.536418 4.642357 2.840314 6.902737 2.179967 7.106124 1.094186 5.323109 6.408461 5.157699 4.530154 6.217200 6.109660 6.359460 5.416178 4.292779 3.948078 2.693522 3.847556 7.891836 6.643318 2.534195 3.082554 1.766902 0.000000 2.912884 3.645831 4.808982 4.430711 3.126639 3.431640 3.216877 4.619460 3.847410 3.671675 2.973408 3.956815 3.373955 2.875340 5.804319 2.178425 6.029297 1.091992 3.816041 4.888047 3.934459 3.206491 4.719782 4.511367 4.833798 4.325556 3.209125 2.727483 3.272557 3.848242 6.735494 5.783642 3.078393 2.529539 1.770101 1.762231 0.000000 4.506206 4.595698 3.371252 5.537783 5.701851 7.184457 5.055656 6.221931 7.009023 7.927459 5.865409 8.090889 8.652824 6.188126 2.147896 7.314108 1.093901 7.662089 5.620867 7.066903 7.432015 8.480092 8.723814 7.742884 8.970639 9.453035 9.182750 7.971413 6.501166 6.252086 2.509629 2.525287 8.226815 7.306287 8.616445 7.918651 6.974870 0.000000 4.394008 4.057866 2.644624 5.242681 4.683204 5.816200 3.759121 4.860907 5.962355 6.706136 4.593111 6.638958 7.375563 6.193734 2.154073 7.007231 1.091495 7.148743 4.246777 5.947635 6.597475 7.378219 7.409164 6.196100 7.461773 8.126382 7.999146 6.812429 6.680489 6.416566 2.521064 3.074653 8.031054 6.854492 7.976563 7.552352 6.297594 1.776788 0.000000 3.084237 3.574021 2.714325 4.798884 4.489240 5.824358 3.557788 4.775239 5.919439 6.648028 4.478193 6.645091 7.036536 4.902618 2.159486 5.904625 1.091342 6.047476 4.116962 6.200475 6.369767 7.082340 7.536313 6.353811 7.603926 7.836101 7.559036 6.286395 5.194776 5.220148 3.078226 2.510942 6.875106 5.993912 7.000533 6.269706 5.306246 1.775524 1.768946 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7013,.5744,-1.3386;1.5007,.2301,.73;1.9723,-1.2793,.9435;2.1032,1.2924,1.5749;-.1548,.1176,1.1095;-2.3329,-.3676,1.0179;-.7598,-1.4885,-.4566;-2.1995,-2.9317,-1.8636;-.7536,.8483,2.2405;-2.2376,.8258,1.8652;-1.1132,-.6596,.4766;-3.6218,-.7416,.4285;-4.0111,.1104,-.7821;1.6775,2.432,-1.3198;3.2482,-1.8163,.4845;.355,3.0643,-.8784;2.9905,-2.8514,-.5913;-.8756,2.6006,-1.6599;-1.5743,-2.2327,-1.1728;-.565,.3115,3.1747;-.3359,1.8492,2.3219;-2.5246,1.7228,1.3024;-2.8897,.7318,2.735;-3.5852,-1.7942,.1534;-4.3634,-.6446,1.2257;-4.9886,-.2045,-1.1549;-4.0696,1.1718,-.5274;-3.2898,-.0176,-1.5911;1.9046,2.6858,-2.3586;2.5,2.7678,-.6893;3.7133,-2.2526,1.3697;3.8841,-1.0035,.1242;.4747,4.1493,-.9841;.2171,2.8816,.1908;-1.7713,3.1283,-1.3212;-.761,2.7917,-2.7311;-1.0438,1.5288,-1.5351;3.9345,-3.3141,-.8936;2.3213,-3.629,-.2188;2.5289,-2.3939,-1.468; 0.3943431 0.2765263 0.2320325 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= 560 RedAO= T EigKep= 9.78D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.19849489776 -1541.19849490 1 1.536726204282e+03 -7.535310062551e+03 2.502864475930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12369 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.05% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 1.73D+02 4.91D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 3.34D+01 8.51D-01. 120 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.07D-01 8.07D-02. 120 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.63D-03 3.74D-03. 120 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 6.70D-06 2.09D-04. 101 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.19D-09 5.87D-06. 21 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.00D-11 2.41D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.09D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 725 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.624 1.566 209.256 3.876 16.212 190.062 285.243 13.272 306.751 8.772 40.718 309.326 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25983.400S 2024-09-20T10:06:52.000 -88.86069 -77.18895 -19.16429 -19.09542 -14.37294 -14.36685 -14.32586 -14.27760 -10.31905 -10.24473 -10.24332 -10.24154 -10.22787 -10.21649 -10.21319 -10.18754 -10.17780 -10.17139 -10.16956 -7.94763 -6.67140 -5.91118 -5.90772 -5.90162 -4.83361 -4.83305 -4.83183 -1.07889 -1.04845 -0.99035 -0.94899 -0.92982 -0.87181 -0.82540 -0.79811 -0.77730 -0.77354 -0.75530 -0.69724 -0.68483 -0.66994 -0.64994 -0.64137 -0.60880 -0.59048 -0.55794 -0.54162 -0.52205 -0.49858 -0.49502 -0.48838 -0.47763 -0.46899 -0.46654 -0.45628 -0.44676 -0.44487 -0.43018 -0.42726 -0.41702 -0.40539 -0.40344 -0.40050 -0.39611 -0.39088 -0.38083 -0.37706 -0.37270 -0.37032 -0.36043 -0.35508 -0.35035 -0.34244 -0.33808 -0.32815 -0.31278 -0.29976 -0.27932 -0.26869 -0.25556 -0.24698 -0.02611 -0.01686 -0.00879 0.00139 0.00281 0.00470 0.01075 0.01783 0.02160 0.02494 0.02992 0.03391 0.04006 0.04253 0.04633 0.05094 0.05431 0.05491 0.06247 0.06362 0.06727 0.06936 0.07378 0.07632 0.07810 0.07923 0.08692 0.08904 0.09207 0.09644 0.09743 0.10094 0.10220 0.10555 0.11307 0.11369 0.11937 0.12242 0.12642 0.12855 0.12908 0.13273 0.13912 0.13925 0.14179 0.14222 0.14638 0.14977 0.15248 0.15634 0.16046 0.16384 0.16605 0.16864 0.17171 0.17512 0.17741 0.18195 0.18350 0.18571 0.19023 0.19121 0.19798 0.20105 0.20361 0.20561 0.20636 0.21234 0.21568 0.21879 0.22065 0.22289 0.22613 0.22974 0.23236 0.23627 0.24199 0.24327 0.24698 0.24939 0.25567 0.25885 0.26438 0.26844 0.27163 0.27595 0.27990 0.28630 0.28909 0.29009 0.29554 0.29804 0.30284 0.30413 0.30904 0.31214 0.31528 0.31968 0.32567 0.32867 0.33233 0.33762 0.34003 0.34348 0.34642 0.34821 0.35283 0.35496 0.36417 0.37166 0.37410 0.37755 0.38301 0.39310 0.39549 0.40585 0.40938 0.42144 0.42852 0.43481 0.43782 0.44707 0.45035 0.45510 0.46852 0.47065 0.47226 0.48617 0.49076 0.50638 0.50963 0.51833 0.52714 0.53612 0.54352 0.54714 0.55514 0.56734 0.57153 0.58076 0.58604 0.59076 0.59825 0.60330 0.61425 0.61686 0.62229 0.63536 0.64027 0.64777 0.65279 0.65484 0.65936 0.66194 0.66958 0.67440 0.67998 0.68355 0.68751 0.69301 0.69625 0.69791 0.70280 0.70932 0.71932 0.72187 0.72663 0.73405 0.73936 0.74541 0.74875 0.75490 0.75959 0.76264 0.76628 0.77214 0.78670 0.79797 0.80695 0.81545 0.82005 0.82674 0.83200 0.85071 0.85358 0.87377 0.88297 0.89919 0.91079 0.91828 0.92088 0.94604 0.94946 0.95320 0.96414 0.97472 0.98020 0.99102 1.00395 1.00782 1.01352 1.02508 1.02930 1.03404 1.05084 1.05239 1.07500 1.08314 1.08963 1.09546 1.09738 1.11580 1.13103 1.13394 1.14295 1.14835 1.17404 1.18368 1.18693 1.21426 1.21936 1.22237 1.23625 1.24236 1.25391 1.27123 1.28694 1.29150 1.30780 1.31142 1.32389 1.32841 1.34551 1.35864 1.36501 1.38858 1.40736 1.41468 1.43420 1.43909 1.44215 1.45730 1.47247 1.48701 1.49351 1.50799 1.51845 1.52298 1.53698 1.54082 1.54595 1.54919 1.55369 1.55497 1.56602 1.57486 1.57740 1.58701 1.59369 1.60680 1.61052 1.62339 1.62748 1.63185 1.63643 1.64371 1.64956 1.65503 1.65753 1.66826 1.67526 1.67631 1.68510 1.69141 1.70626 1.71002 1.72593 1.73139 1.73599 1.74838 1.75466 1.76600 1.77373 1.78118 1.78456 1.79700 1.79749 1.80714 1.81660 1.82192 1.83451 1.85840 1.86160 1.87016 1.87188 1.89680 1.91297 1.91995 1.94618 1.96288 1.97901 1.98680 1.99885 2.01547 2.02415 2.03702 2.04367 2.06347 2.07755 2.09246 2.10226 2.10322 2.11668 2.12233 2.13012 2.13927 2.14436 2.16026 2.17363 2.17975 2.18648 2.21620 2.23463 2.25014 2.25564 2.27972 2.28748 2.29827 2.30591 2.30897 2.32315 2.34585 2.35715 2.37208 2.37779 2.44303 2.46488 2.46949 2.47575 2.48139 2.48588 2.49037 2.49094 2.50094 2.50972 2.51541 2.52223 2.53185 2.55634 2.56472 2.56911 2.57907 2.58035 2.58837 2.59340 2.61847 2.62721 2.64047 2.64331 2.64766 2.66018 2.66495 2.66877 2.67695 2.68765 2.69518 2.71303 2.72643 2.73409 2.74503 2.75589 2.76351 2.77020 2.78909 2.80501 2.82571 2.83325 2.84144 2.84829 2.86130 2.86691 2.87930 2.88795 2.89709 2.89791 2.91603 2.93401 2.94183 2.95253 2.95691 2.96167 2.99357 2.99636 3.01302 3.02516 3.04525 3.05907 3.06469 3.10036 3.11997 3.12669 3.19022 3.23494 3.24914 3.27739 3.29089 3.33673 3.34715 3.36777 3.46784 3.52825 3.55417 3.59034 3.59515 3.63974 3.73956 3.74234 3.75784 3.79840 3.80239 3.81129 3.81640 3.81831 3.82148 3.82324 3.82997 3.83568 3.87119 3.98504 3.98827 4.03655 4.04959 4.07448 4.08323 4.08889 4.18418 4.22499 4.22741 4.28211 4.37160 4.52839 4.65153 4.73029 4.91381 5.08807 5.09062 5.10735 5.12511 5.16383 5.20056 5.27583 5.49129 7.32447 8.01349 14.02479 14.04782 14.15768 17.40058 17.49825 17.52364 23.82872 23.82958 23.84785 23.85260 23.88330 23.89856 23.90578 23.97612 23.98052 23.99144 24.46498 35.47397 35.60738 35.70410 35.95854 49.92095 49.96387 163.45461 189.21278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.228004 -0.085501 -0.017282 -0.067026 -0.191763 0.010708 0.147914 -0.332391 -0.009887 -0.370577 -0.307643 -0.221032 -0.385586 -0.779685 -0.164353 0.186779 -0.429907 -0.730385 -0.023810 0.183864 0.197174 0.166564 0.168603 0.197148 0.148138 0.156583 0.127175 0.175714 0.187850 0.248192 0.168776 0.191623 0.145569 0.143812 0.146275 0.148207 0.171129 0.143702 0.161948 0.165378 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O N N N N C C C C C C C C C C C 0.228004 -0.085501 -0.017282 -0.067026 -0.191763 0.010708 0.147914 -0.332391 0.371151 -0.035410 -0.307643 0.124254 0.073887 -0.343643 0.196046 0.476159 0.041120 -0.264775 -0.023810 0.00000 -3.06318945e-01 1.73411903e+00 1.11566641e+00 2.14623938e+02 1.56578690e+00 2.09255862e+02 3.87581749e+00 1.62117037e+01 1.90062143e+02 -2.7234 -2.3041 -0.0015 -0.0009 0.0013 4.6151 20.6599 29.3175 35.0978 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6383 29.2800 35.0962 44.0210 54.6398 59.1143 70.4910 100.5398 101.6367 127.4893 144.2265 153.7982 166.0854 173.5920 188.9146 196.7236 214.5116 222.7805 250.0142 257.5356 283.2606 296.2333 304.2842 312.4945 347.3889 366.9471 411.0652 412.8238 448.5090 491.3672 526.0379 540.1926 553.7870 596.7211 627.5409 649.0572 716.2021 742.5438 758.0175 788.9894 801.9141 817.9921 831.2642 852.9714 889.2020 937.8742 956.4912 988.1029 992.8602 1037.5111 1040.3795 1052.6489 1074.6979 1086.1154 1101.2583 1105.5035 1114.9289 1121.3022 1182.1834 1182.3951 1213.0479 1236.2515 1240.4429 1247.1936 1256.5600 1278.7904 1287.1016 1298.3415 1315.6863 1328.7540 1357.6766 1374.4571 1387.7538 1396.9351 1405.4099 1418.6828 1421.4813 1427.2327 1459.3674 1460.8665 1482.7297 1490.6402 1494.8063 1495.5722 1496.7408 1500.3707 1509.8281 1510.1861 1515.5419 1525.8446 1533.2699 1691.4044 2291.6074 3003.0056 3017.3813 3025.6973 3035.0884 3035.7291 3041.4854 3049.7291 3050.9939 3053.7749 3066.6702 3087.0110 3087.6567 3095.1961 3097.1915 3103.1755 3105.5815 3114.6792 3122.3943 3124.7094 3131.0021 3133.3912 4.1771 3.9167 4.0850 3.5964 3.3837 4.0968 3.3166 3.3951 4.2661 2.7578 3.6849 2.4984 2.8206 2.9880 1.5996 3.3052 1.7460 1.7617 1.5834 3.7112 4.7954 2.6282 4.5055 5.1272 2.5370 3.4141 3.3442 4.1191 3.1474 6.6901 4.4978 9.1570 12.0593 9.0775 3.8362 3.7417 9.1918 6.2159 4.2480 1.3569 1.2386 1.1361 1.7687 1.7207 1.6691 2.0890 2.7631 3.2027 2.4044 4.9939 4.5076 1.9367 1.5120 2.5195 2.0895 1.5982 1.9862 1.6978 1.6451 2.1120 2.6775 2.3050 1.4632 1.7078 2.8773 1.2879 1.6874 1.9421 1.1134 1.1745 1.3673 1.3858 1.2758 1.2192 1.6284 1.2473 1.2333 1.2786 1.9563 1.1723 1.0381 1.0460 1.0657 1.0481 1.0405 1.0550 1.0664 1.0936 1.0822 1.1661 1.0950 9.9496 12.6140 1.0695 1.0678 1.0378 1.0362 1.0365 1.0700 1.0604 1.0678 1.0707 1.0881 1.0961 1.0983 1.1062 1.1010 1.1005 1.0992 1.0992 1.1038 1.1052 1.0988 1.0977 0.0010 0.0020 0.0030 0.0041 0.0060 0.0084 0.0097 0.0202 0.0260 0.0264 0.0452 0.0348 0.0458 0.0531 0.0336 0.0754 0.0473 0.0515 0.0583 0.1450 0.2267 0.1359 0.2458 0.2950 0.1804 0.2709 0.3329 0.4136 0.3730 0.9517 0.7333 1.5743 2.1790 1.9044 0.8901 0.9287 2.7779 2.0193 1.4381 0.4977 0.4693 0.4479 0.7201 0.7376 0.7775 1.0826 1.4894 1.8423 1.3965 3.1672 2.8746 1.2644 1.0289 1.7511 1.4930 1.1508 1.4547 1.2577 1.3546 1.7397 2.3213 2.0755 1.3265 1.5651 2.6767 1.2408 1.6470 1.9288 1.1355 1.2218 1.4849 1.5425 1.4477 1.4018 1.8951 1.4791 1.4683 1.5345 2.4548 1.4740 1.3446 1.3694 1.4030 1.3812 1.3734 1.3993 1.4323 1.4695 1.4645 1.5996 1.5167 16.7707 39.0286 5.6827 5.7279 5.5979 5.6238 5.6278 5.8320 5.8108 5.8565 5.8827 6.0290 6.1543 6.1694 6.2439 6.2228 6.2439 6.2461 6.2827 6.3404 6.3576 6.3466 6.3499 2.3950 1.9995 1.8410 1.7504 0.5414 0.2321 0.4672 1.8333 4.7533 3.0034 2.4353 0.1603 4.6774 0.8825 1.0242 2.6136 1.1342 2.6324 0.3516 1.9872 10.3916 3.1691 5.4287 5.0117 2.0873 2.8821 14.7549 2.5914 4.0146 48.6983 16.5523 26.0574 3.8386 163.6844 6.3534 7.5513 10.9531 1.4812 114.5453 4.2096 10.6212 1.5727 18.9495 3.5311 5.0074 6.6290 110.3060 36.0102 7.6574 262.7611 153.0648 2.8483 0.7112 4.6009 45.7926 1.9353 13.9034 11.1617 25.2727 51.3449 5.4695 87.9390 22.6425 40.1606 56.1649 4.2977 96.0585 203.2546 12.0224 22.6867 14.7856 3.4836 26.2624 7.5679 29.9187 5.6427 14.2943 19.3797 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1984,.5584,.0433;1.1503,-.9494,-.9892;.7989,-.3087,-2.4077;1.817,-2.2757,-.9504;-.3996,-1.1081,-.3034;-2.3785,-.6397,.6199;-1.0532,1.119,-.4078;-2.3801,3.17,.002;-.9714,-2.4189,.0525;-2.0733,-2.013,1.0347;-1.3094,-.0967,-.0344;-3.3986,.1289,1.3389;-2.9167,.676,2.6848;2.9906,-.494,1.3533;1.7774,.3,-3.3016;2.0219,-1.1388,2.348;1.4887,1.783,-3.4141;1.0781,-.1645,3.0552;-1.8003,2.1729,-.1601;-1.3822,-2.9023,-.8385;-.2143,-3.0689,.4853;-1.7161,-2.0327,2.0718;-2.9601,-2.6438,.9553;-3.7351,.9428,.6991;-4.2496,-.5436,1.4757;-3.7305,1.2149,3.1758;-2.5874,-.1247,3.3521;-2.0921,1.3766,2.5428;3.6568,.2109,1.8576;3.5945,-1.2492,.8516;1.6562,-.2144,-4.256;2.7876,.1084,-2.9307;2.6361,-1.6645,3.0891;1.4499,-1.9136,1.8304;.4518,-.6897,3.7814;1.6355,.6086,3.5928;.423,.3407,2.3423;2.1706,2.2391,-4.1377;.4622,1.9468,-3.7469;1.6191,2.2784,-2.4504; Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1984,.5584,.0433;1.1503,-.9494,-.9892;.7989,-.3087,-2.4077;1.817,-2.2757,-.9504;-.3996,-1.1081,-.3034;-2.3785,-.6397,.6199;-1.0532,1.119,-.4078;-2.3801,3.17,.002;-.9714,-2.4189,.0525;-2.0733,-2.013,1.0347;-1.3094,-.0967,-.0344;-3.3986,.1289,1.3389;-2.9167,.676,2.6848;2.9906,-.494,1.3533;1.7774,.3,-3.3016;2.0219,-1.1388,2.348;1.4887,1.783,-3.4141;1.0781,-.1645,3.0552;-1.8003,2.1729,-.1601;-1.3822,-2.9023,-.8385;-.2143,-3.0689,.4853;-1.7161,-2.0327,2.0718;-2.9601,-2.6438,.9553;-3.7351,.9428,.6991;-4.2496,-.5436,1.4757;-3.7305,1.2149,3.1758;-2.5874,-.1247,3.3521;-2.0921,1.3766,2.5428;3.6568,.2109,1.8576;3.5945,-1.2492,.8516;1.6562,-.2144,-4.256;2.7876,.1084,-2.9307;2.6361,-1.6645,3.0891;1.4499,-1.9136,1.8304;.4518,-.6897,3.7814;1.6355,.6086,3.5928;.423,.3407,2.3423;2.1706,2.2391,-4.1377;.4622,1.9468,-3.7469;1.6191,2.2784,-2.4504; 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 Imicyafos CONF152 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 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1954.5716584703 40 40 40 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 -0.0507710293 0.000000 2.106664 0.000000 2.952613 1.595690 0.000000 3.027446 1.485036 2.651324 0.000000 3.105980 1.702209 2.550226 2.587566 0.000000 4.766070 3.890622 4.401389 4.769155 2.233350 0.000000 3.330229 3.077579 3.077112 4.478517 2.323398 2.430157 0.000000 5.271040 5.514945 5.292837 6.941077 4.724136 3.859469 2.476872 0.000000 4.348754 2.783138 3.693204 2.966762 1.473672 2.338209 3.568646 5.763856 0.000000 5.083524 3.952041 4.796335 4.375435 2.326086 1.466675 3.595972 5.293759 1.530881 0.000000 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3.070015 2.170943 1.091354 5.545118 7.091480 4.826052 6.962160 3.561991 2.832770 5.499586 5.246137 3.462165 4.408734 2.507325 3.078991 1.763858 1.776047 0.000000 2.353619 3.966519 5.160478 4.177705 4.781718 6.219367 5.304825 6.974494 5.620901 6.201416 5.323287 7.074973 6.641739 1.093200 5.491549 2.176088 5.912908 2.867939 6.140083 6.507921 5.256087 5.826479 7.262775 7.517868 7.951494 7.570902 6.429344 5.905841 0.000000 2.422894 3.074550 4.395817 2.731371 4.160214 6.008510 5.366228 7.479806 4.780602 5.721998 5.114857 7.144302 7.033082 1.089428 4.790727 2.173608 5.641355 3.516399 6.468311 5.509730 4.237075 5.505019 6.702186 7.651915 7.900472 8.070336 6.762626 6.487952 1.774275 0.000000 4.401733 3.386483 2.039551 3.898940 4.543961 6.343003 4.891562 6.773165 5.506994 6.718283 5.160451 7.547963 8.359395 5.772619 1.090989 6.678391 2.174048 7.334150 5.867138 5.304346 5.841834 7.397234 7.373555 7.413345 8.236424 9.289304 8.711983 7.924920 6.446652 5.560171 0.000000 3.065054 2.751273 2.098172 3.247735 4.305923 6.313095 4.705143 6.684230 5.423743 6.622196 5.021561 7.516625 8.024731 4.330927 1.093046 5.477832 2.173702 6.231189 5.743494 5.552437 5.547653 7.063474 7.464054 7.511150 8.328490 9.000003 8.271549 7.441728 4.867624 4.098801 1.772219 0.000000 3.796037 4.399000 5.952169 4.166745 4.586340 5.682721 5.795476 7.620040 4.775317 5.149810 5.270783 6.534343 6.039536 2.123358 6.740719 1.096729 7.449349 2.163077 6.705587 5.753665 4.108135 4.484635 6.068789 7.287156 7.160458 6.988039 5.452082 5.648324 2.464919 2.469266 7.550688 6.277255 0.000000 3.140851 2.994875 4.578315 2.828177 2.936432 4.212406 4.524581 6.622282 3.046046 3.613265 3.793693 5.284064 5.148176 2.148681 5.598617 1.093397 6.416435 2.167497 5.587973 4.015075 2.431732 3.177363 4.554898 6.026842 5.872512 6.199536 4.670675 4.886627 3.063541 2.449284 6.322461 5.342848 1.747451 0.000000 4.310596 4.828381 6.210534 5.173893 4.193547 4.243588 4.804763 6.099214 4.349704 3.958752 4.244234 4.632671 3.796680 3.518408 7.273588 2.172896 7.678782 1.093355 5.366702 5.440793 4.119281 3.070196 4.842196 5.449381 5.238361 4.635294 3.120931 3.503631 3.845016 4.332825 8.140977 7.151567 2.490150 2.510111 0.000000 3.594186 4.863836 6.127599 5.384499 4.719023 5.148581 4.847086 5.964835 5.338011 5.212610 4.725010 5.536418 4.642357 2.840314 6.902737 2.179967 7.106124 1.094186 5.323109 6.408461 5.157699 4.530154 6.217200 6.109660 6.359460 5.416178 4.292779 3.948078 2.693522 3.847556 7.891836 6.643318 2.534195 3.082554 1.766902 0.000000 2.912884 3.645831 4.808982 4.430711 3.126639 3.431640 3.216877 4.619460 3.847410 3.671675 2.973408 3.956815 3.373955 2.875340 5.804319 2.178425 6.029297 1.091992 3.816041 4.888047 3.934459 3.206491 4.719782 4.511367 4.833798 4.325556 3.209125 2.727483 3.272557 3.848242 6.735494 5.783642 3.078393 2.529539 1.770101 1.762231 0.000000 4.506206 4.595698 3.371252 5.537783 5.701851 7.184457 5.055656 6.221931 7.009023 7.927459 5.865409 8.090889 8.652824 6.188126 2.147896 7.314108 1.093901 7.662089 5.620867 7.066903 7.432015 8.480092 8.723814 7.742884 8.970639 9.453035 9.182750 7.971413 6.501166 6.252086 2.509629 2.525287 8.226815 7.306287 8.616445 7.918651 6.974870 0.000000 4.394008 4.057866 2.644624 5.242681 4.683204 5.816200 3.759121 4.860907 5.962355 6.706136 4.593111 6.638958 7.375563 6.193734 2.154073 7.007231 1.091495 7.148743 4.246777 5.947635 6.597475 7.378219 7.409164 6.196100 7.461773 8.126382 7.999146 6.812429 6.680489 6.416566 2.521064 3.074653 8.031054 6.854492 7.976563 7.552352 6.297594 1.776788 0.000000 3.084237 3.574021 2.714325 4.798884 4.489240 5.824358 3.557788 4.775239 5.919439 6.648028 4.478193 6.645091 7.036536 4.902618 2.159486 5.904625 1.091342 6.047476 4.116962 6.200475 6.369767 7.082340 7.536313 6.353811 7.603926 7.836101 7.559036 6.286395 5.194776 5.220148 3.078226 2.510942 6.875106 5.993912 7.000533 6.269706 5.306246 1.775524 1.768946 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7013,.5744,-1.3386;1.5007,.2301,.73;1.9723,-1.2793,.9435;2.1032,1.2924,1.5749;-.1548,.1176,1.1095;-2.3329,-.3676,1.0179;-.7598,-1.4885,-.4566;-2.1995,-2.9317,-1.8636;-.7536,.8483,2.2405;-2.2376,.8258,1.8652;-1.1132,-.6596,.4766;-3.6218,-.7416,.4285;-4.0111,.1104,-.7821;1.6775,2.432,-1.3198;3.2482,-1.8163,.4845;.355,3.0643,-.8784;2.9905,-2.8514,-.5913;-.8756,2.6006,-1.6599;-1.5743,-2.2327,-1.1728;-.565,.3115,3.1747;-.3359,1.8492,2.3219;-2.5246,1.7228,1.3024;-2.8897,.7318,2.735;-3.5852,-1.7942,.1534;-4.3634,-.6446,1.2257;-4.9886,-.2045,-1.1549;-4.0696,1.1718,-.5274;-3.2898,-.0176,-1.5911;1.9046,2.6858,-2.3586;2.5,2.7678,-.6893;3.7133,-2.2526,1.3697;3.8841,-1.0035,.1242;.4747,4.1493,-.9841;.2171,2.8816,.1908;-1.7713,3.1283,-1.3212;-.761,2.7917,-2.7311;-1.0438,1.5288,-1.5351;3.9345,-3.3141,-.8936;2.3213,-3.629,-.2188;2.5289,-2.3939,-1.468; 0.3943431 0.2765263 0.2320325 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= 560 RedAO= T EigKep= 9.78D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.19849489787 -1541.19849490 1 1.536726204808e+03 -7.535310064252e+03 2.502864477106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.228004 -0.085501 -0.017283 -0.067026 -0.191763 0.010708 0.147914 -0.332391 -0.009887 -0.370577 -0.307643 -0.221032 -0.385586 -0.779685 -0.164353 0.186779 -0.429907 -0.730385 -0.023810 0.183864 0.197174 0.166564 0.168603 0.197148 0.148138 0.156583 0.127175 0.175714 0.187850 0.248192 0.168776 0.191623 0.145569 0.143812 0.146275 0.148207 0.171129 0.143702 0.161948 0.165378 -0.00000 -0.7786 4.4077 2.8357 5.2986 -120.8606 -138.6165 -135.2326 -18.5937 -17.5192 -14.4550 10.7093 -7.0466 -3.6627 -18.5937 -17.5192 -14.4550 4.5888 58.2895 34.8148 53.2304 -6.4485 21.1728 3.1447 28.2427 25.6306 6.1188 -3578.7176 -2519.5306 -1382.1431 -146.3399 -80.0361 -154.3356 -144.0390 -88.6599 -73.7487 -1077.9031 -915.8667 -700.4979 -91.0245 -112.4146 -76.4562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Imicyafos CONF152 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.1984949 RMSD=3.000e-09 Dipole=0.1171618,-1.8751866,0.9031391 Quadrupole=4.9529407,-15.4788374,10.5258967,17.2757336,-3.4825146,-5.2289416 PG=C01 [X(C11H21N4O2P1S1)] 0 2.1983522319 0.5584467907 0.0433043738 0 1.1502540568 -0.9493739425 -0.9891676496 0 0.7989448648 -0.308705415 -2.4077416961 0 1.8170455744 -2.2757300697 -0.9504139065 0 -0.3996191026 -1.1081115805 -0.3034491481 0 -2.3784756065 -0.6397177424 0.6199070001 0 -1.0532138463 1.1190168541 -0.4078077232 0 -2.3800910096 3.1699611532 0.0019739012 0 -0.9713756232 -2.4188674302 0.0525307216 0 -2.0732909932 -2.0130139278 1.0347032387 0 -1.3093667598 -0.0966610459 -0.0343881328 0 -3.398615623 0.1288851677 1.3389131399 0 -2.9167469045 0.6759839928 2.6848321535 0 2.9906183956 -0.4939930044 1.3533040053 0 1.7774313477 0.3000403591 -3.301592162 0 2.0219221787 -1.1388217055 2.3479907252 0 1.4887097073 1.7829847325 -3.4140851122 0 1.0780992373 -0.164450074 3.0551677221 0 -1.8002990364 2.1729293534 -0.1600620988 0 -1.3822387554 -2.9022712215 -0.8384520957 0 -0.2143179286 -3.0689151861 0.4853289658 0 -1.7160561629 -2.032690882 2.0718045984 0 -2.9601365429 -2.643756593 0.9552753717 0 -3.7350896186 0.942784973 0.6990882173 0 -4.2495557065 -0.5435803878 1.4757333682 0 -3.7305044413 1.2148685546 3.175829276 0 -2.5873694271 -0.1247479775 3.3520905864 0 -2.0921307309 1.3766115101 2.5427697479 0 3.656842947 0.210949487 1.8575732631 0 3.5945467692 -1.249242179 0.8515847291 0 1.6561736367 -0.2144211154 -4.2559940756 0 2.7876201235 0.1084202563 -2.9307152075 0 2.6361411014 -1.6645370746 3.0890527199 0 1.4498817882 -1.9136360861 1.8303529751 0 0.451840219 -0.6896676905 3.7813709148 0 1.6354568804 0.6085729254 3.5927842635 0 0.4229899317 0.3406777802 2.3423388323 0 2.1706329028 2.2390603897 -4.1376837262 0 0.4621742985 1.946811019 -3.7468717863 0 1.6191137421 2.2783898209 -2.4504477356 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 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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 Imicyafos CONF152 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 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1954.5716584703 40 40 40 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 -0.0507710293 0.000000 2.106664 0.000000 2.952613 1.595690 0.000000 3.027446 1.485036 2.651324 0.000000 3.105980 1.702209 2.550226 2.587566 0.000000 4.766070 3.890622 4.401389 4.769155 2.233350 0.000000 3.330229 3.077579 3.077112 4.478517 2.323398 2.430157 0.000000 5.271040 5.514945 5.292837 6.941077 4.724136 3.859469 2.476872 0.000000 4.348754 2.783138 3.693204 2.966762 1.473672 2.338209 3.568646 5.763856 0.000000 5.083524 3.952041 4.796335 4.375435 2.326086 1.466675 3.595972 5.293759 1.530881 0.000000 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5.620867 7.066903 7.432015 8.480092 8.723814 7.742884 8.970639 9.453035 9.182750 7.971413 6.501166 6.252086 2.509629 2.525287 8.226815 7.306287 8.616445 7.918651 6.974870 0.000000 4.394008 4.057866 2.644624 5.242681 4.683204 5.816200 3.759121 4.860907 5.962355 6.706136 4.593111 6.638958 7.375563 6.193734 2.154073 7.007231 1.091495 7.148743 4.246777 5.947635 6.597475 7.378219 7.409164 6.196100 7.461773 8.126382 7.999146 6.812429 6.680489 6.416566 2.521064 3.074653 8.031054 6.854492 7.976563 7.552352 6.297594 1.776788 0.000000 3.084237 3.574021 2.714325 4.798884 4.489240 5.824358 3.557788 4.775239 5.919439 6.648028 4.478193 6.645091 7.036536 4.902618 2.159486 5.904625 1.091342 6.047476 4.116962 6.200475 6.369767 7.082340 7.536313 6.353811 7.603926 7.836101 7.559036 6.286395 5.194776 5.220148 3.078226 2.510942 6.875106 5.993912 7.000533 6.269706 5.306246 1.775524 1.768946 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.3943431 0.2765263 0.2320325 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= 560 RedAO= T EigKep= 9.78D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 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= 577 577 577 577 577 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.19849489787 -1541.19849490 1 1.536726204808e+03 -7.535310064252e+03 2.502864477106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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 5.1692 239.85 0.0070 0.000 79 82 -0.28721 80 82 0.60590 81 82 0.13954 -1541.00852948 2 Singlet-A 5.4284 228.40 0.0249 0.000 78 82 0.16936 79 82 0.44429 80 82 0.12255 80 83 -0.16448 80 84 0.26762 80 87 0.12580 81 82 0.28321 81 84 0.12920 3 Singlet-A 5.5255 224.39 0.1487 0.000 79 82 -0.13016 80 82 -0.18395 80 84 -0.19345 81 82 0.60820 4 Singlet-A 5.6319 220.15 0.0009 0.000 79 82 0.10812 81 83 0.66898 81 84 0.11743 5 Singlet-A 5.7839 214.36 0.0833 0.000 79 82 -0.35892 80 82 -0.22939 80 83 -0.29079 80 84 0.21818 81 84 0.38389 6 Singlet-A 5.8864 210.63 0.0259 0.000 80 83 0.41403 80 84 -0.13204 81 83 -0.14158 81 84 0.49795 7 Singlet-A 6.0062 206.43 0.0403 0.000 78 82 0.20101 79 82 -0.15176 80 83 0.41024 80 84 0.34905 80 87 0.13984 81 84 -0.17021 81 85 -0.10524 81 86 0.18842 8 Singlet-A 6.0846 203.77 0.0770 0.000 78 82 0.63304 80 84 -0.21867 81 86 -0.11549 9 Singlet-A 6.1273 202.35 0.0192 0.000 80 83 -0.11406 80 84 -0.17712 81 84 0.11031 81 85 -0.38518 81 86 0.48840 81 89 -0.13774 10 Singlet-A 6.1492 201.63 0.0136 0.000 81 85 0.54944 81 86 0.39537 81 88 0.10423 PT11411.100S 2024-09-20T10:31:37.000 -88.86069 -77.18895 -19.16429 -19.09542 -14.37294 -14.36685 -14.32586 -14.27760 -10.31905 -10.24473 -10.24332 -10.24154 -10.22787 -10.21649 -10.21319 -10.18754 -10.17780 -10.17139 -10.16956 -7.94763 -6.67140 -5.91118 -5.90772 -5.90162 -4.83361 -4.83305 -4.83183 -1.07889 -1.04845 -0.99035 -0.94899 -0.92982 -0.87181 -0.82540 -0.79811 -0.77730 -0.77354 -0.75530 -0.69724 -0.68483 -0.66994 -0.64994 -0.64137 -0.60880 -0.59048 -0.55794 -0.54162 -0.52205 -0.49858 -0.49502 -0.48838 -0.47763 -0.46899 -0.46654 -0.45628 -0.44676 -0.44487 -0.43018 -0.42726 -0.41702 -0.40539 -0.40344 -0.40050 -0.39611 -0.39088 -0.38083 -0.37706 -0.37270 -0.37032 -0.36043 -0.35508 -0.35035 -0.34244 -0.33808 -0.32815 -0.31278 -0.29976 -0.27932 -0.26869 -0.25556 -0.24698 -0.02611 -0.01686 -0.00879 0.00139 0.00281 0.00470 0.01075 0.01783 0.02160 0.02494 0.02992 0.03391 0.04006 0.04253 0.04633 0.05094 0.05431 0.05491 0.06247 0.06362 0.06727 0.06936 0.07378 0.07632 0.07810 0.07923 0.08692 0.08904 0.09207 0.09644 0.09743 0.10094 0.10220 0.10555 0.11307 0.11369 0.11937 0.12242 0.12642 0.12855 0.12908 0.13273 0.13912 0.13925 0.14179 0.14222 0.14638 0.14977 0.15248 0.15634 0.16046 0.16384 0.16605 0.16864 0.17171 0.17512 0.17741 0.18195 0.18350 0.18571 0.19023 0.19121 0.19798 0.20105 0.20361 0.20561 0.20636 0.21234 0.21568 0.21879 0.22065 0.22289 0.22613 0.22974 0.23236 0.23627 0.24199 0.24327 0.24698 0.24939 0.25567 0.25885 0.26438 0.26844 0.27163 0.27595 0.27990 0.28630 0.28909 0.29009 0.29554 0.29804 0.30284 0.30413 0.30904 0.31214 0.31528 0.31968 0.32567 0.32867 0.33233 0.33762 0.34003 0.34348 0.34642 0.34821 0.35283 0.35496 0.36417 0.37166 0.37410 0.37755 0.38301 0.39310 0.39549 0.40585 0.40938 0.42144 0.42852 0.43481 0.43782 0.44707 0.45035 0.45510 0.46852 0.47065 0.47226 0.48617 0.49076 0.50638 0.50963 0.51833 0.52714 0.53612 0.54352 0.54714 0.55514 0.56734 0.57153 0.58076 0.58604 0.59076 0.59825 0.60330 0.61425 0.61686 0.62229 0.63536 0.64027 0.64777 0.65279 0.65484 0.65936 0.66194 0.66958 0.67440 0.67998 0.68355 0.68751 0.69301 0.69625 0.69791 0.70280 0.70932 0.71932 0.72187 0.72663 0.73405 0.73936 0.74541 0.74875 0.75490 0.75959 0.76264 0.76628 0.77214 0.78670 0.79797 0.80695 0.81545 0.82005 0.82674 0.83200 0.85071 0.85358 0.87377 0.88297 0.89919 0.91079 0.91828 0.92088 0.94604 0.94946 0.95320 0.96414 0.97472 0.98020 0.99102 1.00395 1.00782 1.01352 1.02508 1.02930 1.03404 1.05084 1.05239 1.07500 1.08314 1.08963 1.09546 1.09738 1.11580 1.13103 1.13394 1.14295 1.14835 1.17404 1.18368 1.18693 1.21426 1.21936 1.22237 1.23625 1.24236 1.25391 1.27123 1.28694 1.29150 1.30780 1.31142 1.32389 1.32841 1.34551 1.35864 1.36501 1.38858 1.40736 1.41468 1.43420 1.43909 1.44215 1.45730 1.47247 1.48701 1.49351 1.50799 1.51845 1.52298 1.53698 1.54082 1.54595 1.54919 1.55369 1.55497 1.56602 1.57486 1.57740 1.58701 1.59369 1.60680 1.61052 1.62339 1.62748 1.63185 1.63643 1.64371 1.64956 1.65503 1.65753 1.66826 1.67526 1.67631 1.68510 1.69141 1.70626 1.71002 1.72593 1.73139 1.73599 1.74838 1.75466 1.76600 1.77373 1.78118 1.78456 1.79700 1.79749 1.80714 1.81660 1.82192 1.83451 1.85840 1.86160 1.87016 1.87188 1.89680 1.91297 1.91995 1.94618 1.96288 1.97901 1.98680 1.99885 2.01547 2.02415 2.03702 2.04367 2.06347 2.07755 2.09246 2.10226 2.10322 2.11668 2.12233 2.13012 2.13927 2.14436 2.16026 2.17363 2.17975 2.18648 2.21620 2.23463 2.25014 2.25564 2.27972 2.28748 2.29827 2.30591 2.30897 2.32315 2.34585 2.35715 2.37208 2.37779 2.44303 2.46488 2.46949 2.47575 2.48139 2.48588 2.49037 2.49094 2.50094 2.50972 2.51541 2.52223 2.53185 2.55634 2.56472 2.56911 2.57907 2.58035 2.58837 2.59340 2.61847 2.62721 2.64047 2.64331 2.64766 2.66018 2.66495 2.66877 2.67695 2.68765 2.69518 2.71303 2.72643 2.73409 2.74503 2.75589 2.76351 2.77020 2.78909 2.80501 2.82571 2.83325 2.84144 2.84829 2.86130 2.86691 2.87930 2.88795 2.89709 2.89791 2.91603 2.93401 2.94183 2.95253 2.95691 2.96167 2.99357 2.99636 3.01302 3.02516 3.04525 3.05907 3.06469 3.10036 3.11997 3.12669 3.19022 3.23494 3.24914 3.27739 3.29089 3.33673 3.34715 3.36777 3.46784 3.52825 3.55417 3.59034 3.59515 3.63974 3.73956 3.74234 3.75784 3.79840 3.80239 3.81129 3.81640 3.81831 3.82148 3.82324 3.82997 3.83568 3.87119 3.98504 3.98827 4.03655 4.04959 4.07448 4.08323 4.08889 4.18418 4.22499 4.22741 4.28211 4.37160 4.52839 4.65153 4.73029 4.91381 5.08807 5.09062 5.10735 5.12511 5.16383 5.20056 5.27583 5.49129 7.32447 8.01349 14.02479 14.04782 14.15768 17.40058 17.49825 17.52364 23.82872 23.82958 23.84785 23.85260 23.88330 23.89856 23.90578 23.97612 23.98052 23.99144 24.46498 35.47397 35.60738 35.70410 35.95854 49.92095 49.96387 163.45461 189.21278 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.228004 -0.085501 -0.017283 -0.067026 -0.191763 0.010708 0.147914 -0.332391 -0.009887 -0.370577 -0.307643 -0.221032 -0.385586 -0.779685 -0.164353 0.186779 -0.429907 -0.730385 -0.023810 0.183864 0.197174 0.166564 0.168603 0.197148 0.148138 0.156583 0.127175 0.175714 0.187850 0.248192 0.168776 0.191623 0.145569 0.143812 0.146275 0.148207 0.171129 0.143702 0.161948 0.165378 -0.00000 -0.7786 4.4077 2.8357 5.2986 -120.8606 -138.6165 -135.2326 -18.5937 -17.5192 -14.4550 10.7093 -7.0466 -3.6627 -18.5937 -17.5192 -14.4550 4.5888 58.2895 34.8148 53.2304 -6.4485 21.1728 3.1447 28.2427 25.6306 6.1188 -3578.7176 -2519.5306 -1382.1431 -146.3399 -80.0361 -154.3356 -144.0390 -88.6599 -73.7487 -1077.9031 -915.8667 -700.4979 -91.0245 -112.4146 -76.4562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Imicyafos CONF152 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.1984949 RMSD=2.988e-09 PG=C01 [X(C11H21N4O2P1S1)] 0 2.1983522319 0.5584467907 0.0433043738 0 1.1502540568 -0.9493739425 -0.9891676496 0 0.7989448648 -0.308705415 -2.4077416961 0 1.8170455744 -2.2757300697 -0.9504139065 0 -0.3996191026 -1.1081115805 -0.3034491481 0 -2.3784756065 -0.6397177424 0.6199070001 0 -1.0532138463 1.1190168541 -0.4078077232 0 -2.3800910096 3.1699611532 0.0019739012 0 -0.9713756232 -2.4188674302 0.0525307216 0 -2.0732909932 -2.0130139278 1.0347032387 0 -1.3093667598 -0.0966610459 -0.0343881328 0 -3.398615623 0.1288851677 1.3389131399 0 -2.9167469045 0.6759839928 2.6848321535 0 2.9906183956 -0.4939930044 1.3533040053 0 1.7774313477 0.3000403591 -3.301592162 0 2.0219221787 -1.1388217055 2.3479907252 0 1.4887097073 1.7829847325 -3.4140851122 0 1.0780992373 -0.164450074 3.0551677221 0 -1.8002990364 2.1729293534 -0.1600620988 0 -1.3822387554 -2.9022712215 -0.8384520957 0 -0.2143179286 -3.0689151861 0.4853289658 0 -1.7160561629 -2.032690882 2.0718045984 0 -2.9601365429 -2.643756593 0.9552753717 0 -3.7350896186 0.942784973 0.6990882173 0 -4.2495557065 -0.5435803878 1.4757333682 0 -3.7305044413 1.2148685546 3.175829276 0 -2.5873694271 -0.1247479775 3.3520905864 0 -2.0921307309 1.3766115101 2.5427697479 0 3.656842947 0.210949487 1.8575732631 0 3.5945467692 -1.249242179 0.8515847291 0 1.6561736367 -0.2144211154 -4.2559940756 0 2.7876201235 0.1084202563 -2.9307152075 0 2.6361411014 -1.6645370746 3.0890527199 0 1.4498817882 -1.9136360861 1.8303529751 0 0.451840219 -0.6896676905 3.7813709148 0 1.6354568804 0.6085729254 3.5927842635 0 0.4229899317 0.3406777802 2.3423388323 0 2.1706329028 2.2390603897 -4.1376837262 0 0.4621742985 1.946811019 -3.7468717863 0 1.6191137421 2.2783898209 -2.4504477356 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C11H21N4O2PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1984,.5584,.0433;1.1503,-.9494,-.9892;.7989,-.3087,-2.4077;1.817,-2.2757,-.9504;-.3996,-1.1081,-.3034;-2.3785,-.6397,.6199;-1.0532,1.119,-.4078;-2.3801,3.17,.002;-.9714,-2.4189,.0525;-2.0733,-2.013,1.0347;-1.3094,-.0967,-.0344;-3.3986,.1289,1.3389;-2.9167,.676,2.6848;2.9906,-.494,1.3533;1.7774,.3,-3.3016;2.0219,-1.1388,2.348;1.4887,1.783,-3.4141;1.0781,-.1645,3.0552;-1.8003,2.1729,-.1601;-1.3822,-2.9023,-.8385;-.2143,-3.0689,.4853;-1.7161,-2.0327,2.0718;-2.9601,-2.6438,.9553;-3.7351,.9428,.6991;-4.2496,-.5436,1.4757;-3.7305,1.2149,3.1758;-2.5874,-.1247,3.3521;-2.0921,1.3766,2.5428;3.6568,.2109,1.8576;3.5945,-1.2492,.8516;1.6562,-.2144,-4.256;2.7876,.1084,-2.9307;2.6361,-1.6645,3.0891;1.4499,-1.9136,1.8304;.4518,-.6897,3.7814;1.6355,.6086,3.5928;.423,.3407,2.3423;2.1706,2.2391,-4.1377;.4622,1.9468,-3.7469;1.6191,2.2784,-2.4504; 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 Imicyafos CONF152 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 38 39 40 32 31 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 946 A 946 1361 1060 81 81 1954.5716584703 40 40 40 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 -0.0507710293 0.000000 2.106664 0.000000 2.952613 1.595690 0.000000 3.027446 1.485036 2.651324 0.000000 3.105980 1.702209 2.550226 2.587566 0.000000 4.766070 3.890622 4.401389 4.769155 2.233350 0.000000 3.330229 3.077579 3.077112 4.478517 2.323398 2.430157 0.000000 5.271040 5.514945 5.292837 6.941077 4.724136 3.859469 2.476872 0.000000 4.348754 2.783138 3.693204 2.966762 1.473672 2.338209 3.568646 5.763856 0.000000 5.083524 3.952041 4.796335 4.375435 2.326086 1.466675 3.595972 5.293759 1.530881 0.000000 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5.620867 7.066903 7.432015 8.480092 8.723814 7.742884 8.970639 9.453035 9.182750 7.971413 6.501166 6.252086 2.509629 2.525287 8.226815 7.306287 8.616445 7.918651 6.974870 0.000000 4.394008 4.057866 2.644624 5.242681 4.683204 5.816200 3.759121 4.860907 5.962355 6.706136 4.593111 6.638958 7.375563 6.193734 2.154073 7.007231 1.091495 7.148743 4.246777 5.947635 6.597475 7.378219 7.409164 6.196100 7.461773 8.126382 7.999146 6.812429 6.680489 6.416566 2.521064 3.074653 8.031054 6.854492 7.976563 7.552352 6.297594 1.776788 0.000000 3.084237 3.574021 2.714325 4.798884 4.489240 5.824358 3.557788 4.775239 5.919439 6.648028 4.478193 6.645091 7.036536 4.902618 2.159486 5.904625 1.091342 6.047476 4.116962 6.200475 6.369767 7.082340 7.536313 6.353811 7.603926 7.836101 7.559036 6.286395 5.194776 5.220148 3.078226 2.510942 6.875106 5.993912 7.000533 6.269706 5.306246 1.775524 1.768946 0.000000 C11H21N4O2PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;5;6;7;8;3;4;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7013,.5744,-1.3386;1.5007,.2301,.73;1.9723,-1.2793,.9435;2.1032,1.2924,1.5749;-.1548,.1176,1.1095;-2.3329,-.3676,1.0179;-.7598,-1.4885,-.4566;-2.1995,-2.9317,-1.8636;-.7536,.8483,2.2405;-2.2376,.8258,1.8652;-1.1132,-.6596,.4766;-3.6218,-.7416,.4285;-4.0111,.1104,-.7821;1.6775,2.432,-1.3198;3.2482,-1.8163,.4845;.355,3.0643,-.8784;2.9905,-2.8514,-.5913;-.8756,2.6006,-1.6599;-1.5743,-2.2327,-1.1728;-.565,.3115,3.1747;-.3359,1.8492,2.3219;-2.5246,1.7228,1.3024;-2.8897,.7318,2.735;-3.5852,-1.7942,.1534;-4.3634,-.6446,1.2257;-4.9886,-.2045,-1.1549;-4.0696,1.1718,-.5274;-3.2898,-.0176,-1.5911;1.9046,2.6858,-2.3586;2.5,2.7678,-.6893;3.7133,-2.2526,1.3697;3.8841,-1.0035,.1242;.4747,4.1493,-.9841;.2171,2.8816,.1908;-1.7713,3.1283,-1.3212;-.761,2.7917,-2.7311;-1.0438,1.5288,-1.5351;3.9345,-3.3141,-.8936;2.3213,-3.629,-.2188;2.5289,-2.3939,-1.468; 0.3943431 0.2765263 0.2320325 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= 946 RedAO= T EigKep= 5.39D-06 NBF= 946 NBsUse= 946 1.00D-06 EigRej= -1.00D+00 NBFU= 946 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= 1049 1048 1048 1049 1049 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.20367123064 -1541.28953664119 -0.085865410554 -1541.28785740738 0.001679233817 -1541.29112509484 -0.003267687461 -1541.29118909464 -0.000063999804 -1541.29121359218 -0.000024497543 -1541.29121672792 -0.000003135734 -1541.29121732634 -0.000000598422 -1541.29121734958 -0.000000023240 -1541.29121735551 -0.000000005925 -1541.29121735558 -0.000000000078 -1541.29121735560 -0.000000000012 -1541.29121736 12 1.536411776765e+03 -7.535661520503e+03 2.503437638941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547481598 LenY= 7546356938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.52333 0.52436 0.52630 0.53335 0.53448 0.54010 0.54694 0.54935 0.55735 0.55783 0.56121 0.56735 0.57425 0.57516 0.57743 0.58539 0.59399 0.59615 0.59882 0.60581 0.61011 0.61378 0.61840 0.62038 0.62228 0.62454 0.63107 0.63836 0.64154 0.64205 0.64992 0.65063 0.65859 0.66135 0.66585 0.66972 0.67175 0.67700 0.68343 0.68812 0.69162 0.69616 0.69781 0.70368 0.70753 0.71501 0.71614 0.72063 0.72147 0.73045 0.73131 0.73647 0.74454 0.75068 0.75996 0.76143 0.76610 0.76906 0.77079 0.77682 0.78039 0.79107 0.79803 0.80464 0.81322 0.81824 0.82622 0.82846 0.83005 0.83651 0.83808 0.83957 0.84714 0.85286 0.85539 0.86575 0.86873 0.87432 0.87840 0.88467 0.89388 0.89750 0.89927 0.90893 0.90979 0.92410 0.92919 0.93694 0.93919 0.94595 0.95333 0.95517 0.96167 0.96447 0.97034 0.97177 0.97693 0.98172 0.98714 0.98896 0.99367 1.00151 1.00488 1.01420 1.01841 1.02408 1.02846 1.03215 1.05167 1.05323 1.06102 1.07170 1.07759 1.08129 1.08452 1.08964 1.09247 1.10001 1.10643 1.11545 1.11894 1.12287 1.12764 1.13421 1.13625 1.14391 1.14455 1.14940 1.15765 1.15950 1.16139 1.17163 1.17273 1.18797 1.19294 1.19348 1.19773 1.20022 1.20535 1.21644 1.21932 1.22328 1.22860 1.23403 1.23668 1.23835 1.24204 1.24415 1.25055 1.25378 1.26222 1.26328 1.27051 1.27652 1.28143 1.29030 1.29435 1.29931 1.30449 1.30796 1.31145 1.31429 1.32423 1.32622 1.33399 1.33700 1.34101 1.35203 1.35960 1.36141 1.37050 1.37552 1.38069 1.38642 1.39057 1.39533 1.39880 1.40459 1.40739 1.41161 1.42158 1.42803 1.43216 1.43706 1.44022 1.44294 1.45272 1.45513 1.45737 1.46604 1.47204 1.47955 1.48219 1.48799 1.49717 1.50101 1.50444 1.51398 1.51973 1.52459 1.52844 1.53172 1.53769 1.54520 1.54984 1.55687 1.56243 1.57069 1.57665 1.58563 1.60045 1.60195 1.60738 1.61494 1.62863 1.64031 1.64842 1.65613 1.66258 1.67451 1.68060 1.70145 1.70466 1.71955 1.72267 1.73436 1.73863 1.75066 1.76505 1.77258 1.77658 1.79069 1.79736 1.79888 1.81354 1.82585 1.82784 1.83738 1.84213 1.85234 1.86362 1.86906 1.87996 1.88690 1.89672 1.89844 1.90917 1.91311 1.91934 1.94508 1.95617 1.95987 1.96614 1.97120 1.98321 1.99670 2.00180 2.01628 2.02730 2.04001 2.04479 2.04662 2.05289 2.06269 2.06585 2.08063 2.08716 2.08929 2.10319 2.11378 2.12077 2.12451 2.13900 2.14308 2.15007 2.15460 2.16018 2.18175 2.18456 2.20118 2.21111 2.21312 2.22261 2.22528 2.23945 2.24291 2.25731 2.26779 2.27750 2.28390 2.29078 2.30612 2.31321 2.32680 2.34066 2.35604 2.36234 2.38340 2.39002 2.41771 2.43431 2.43569 2.45159 2.47310 2.48165 2.50492 2.51709 2.52136 2.53993 2.54913 2.56407 2.58479 2.60929 2.62525 2.64068 2.65488 2.66762 2.69714 2.70940 2.71702 2.72390 2.73492 2.75718 2.77181 2.78028 2.78728 2.79138 2.80442 2.80972 2.82787 2.84231 2.85934 2.86958 2.86970 2.87702 2.88289 2.88829 2.89926 2.90394 2.90631 2.91679 2.92156 2.93787 2.94132 2.94892 2.95444 2.96570 2.97839 2.98299 2.98683 2.99933 3.00612 3.01367 3.02131 3.02418 3.03945 3.05707 3.06196 3.06879 3.07757 3.08371 3.08993 3.09826 3.10279 3.11177 3.11854 3.11948 3.13379 3.15298 3.16812 3.17056 3.18562 3.18921 3.19574 3.20162 3.20487 3.21451 3.21879 3.23094 3.23956 3.24442 3.24518 3.25955 3.26031 3.27006 3.27992 3.28953 3.30203 3.30682 3.32024 3.32224 3.33458 3.33767 3.34381 3.35707 3.37092 3.37333 3.38756 3.39124 3.40280 3.40883 3.41908 3.43462 3.44212 3.45779 3.46686 3.47823 3.49331 3.52707 3.55741 3.57257 3.58598 3.59328 3.60457 3.61386 3.61974 3.62719 3.63074 3.64275 3.65301 3.65916 3.67236 3.67367 3.68775 3.69314 3.70040 3.71013 3.71411 3.72077 3.72767 3.73593 3.75140 3.76852 3.77987 3.80299 3.81964 3.82576 3.83510 3.84695 3.85751 3.86239 3.87263 3.89348 3.91409 3.92600 3.92797 3.94551 3.96016 3.96616 3.97597 4.00150 4.01401 4.02148 4.03442 4.05926 4.07869 4.08701 4.09538 4.10290 4.11528 4.13436 4.14238 4.16197 4.16900 4.20272 4.21056 4.22417 4.23406 4.25198 4.25574 4.26295 4.28181 4.28795 4.29905 4.30516 4.32052 4.32131 4.32861 4.33287 4.33978 4.34758 4.35553 4.36324 4.37182 4.37578 4.37996 4.38526 4.39709 4.40663 4.41425 4.41807 4.43886 4.43946 4.44549 4.45172 4.46384 4.47460 4.48493 4.49158 4.49805 4.50461 4.51383 4.51814 4.52686 4.53061 4.55399 4.56463 4.56750 4.58938 4.59341 4.59422 4.60093 4.60422 4.61374 4.62910 4.64238 4.64593 4.64787 4.65672 4.66180 4.67107 4.67593 4.68466 4.70159 4.70674 4.71324 4.72344 4.73369 4.75875 4.77462 4.78750 4.81895 4.82816 4.85082 4.85794 4.87031 4.88903 4.90935 4.91885 4.93983 4.94806 5.00234 5.00891 5.04379 5.05540 5.09254 5.10749 5.13242 5.13879 5.14728 5.17656 5.19521 5.22172 5.24531 5.25856 5.27422 5.28911 5.31215 5.35059 5.35929 5.37194 5.38805 5.40329 5.42208 5.43940 5.49075 5.51313 5.52449 5.53090 5.55691 5.59014 5.62095 5.62807 5.67880 5.70051 5.73210 5.74364 5.75597 5.75987 5.76693 5.77825 5.79835 5.80517 5.81226 5.81914 5.82696 5.84215 5.85241 5.86382 5.88191 5.91643 5.92127 5.94598 6.01601 6.03901 6.20115 6.23339 6.33651 6.36983 6.41253 6.55752 7.08377 7.13166 7.14181 7.18355 7.20644 7.21100 7.21482 7.23427 7.23512 7.27035 7.28521 7.31239 7.34083 7.37920 7.38573 7.39859 7.40755 7.41646 7.43736 7.45964 7.46951 7.49428 7.50191 7.53902 7.59857 7.63651 7.64271 7.66895 7.68531 7.71960 7.73188 7.74859 7.85846 7.88902 7.90128 7.91167 7.93457 7.95051 7.95450 8.00275 8.01982 8.09174 8.18995 8.22612 8.23509 8.24485 8.26477 8.27790 8.28442 8.29525 8.32643 8.34099 8.36742 8.36954 8.41633 8.43698 8.44550 8.55121 10.25227 10.26142 10.41054 10.48479 10.49463 10.52549 10.58596 10.64799 10.73178 10.74761 10.84953 10.91911 11.06944 11.14537 11.15898 11.21921 11.23593 11.44003 11.55701 11.68357 14.25015 14.30378 14.40271 14.41667 14.42981 14.44052 14.44907 14.52096 14.55097 14.56628 14.78311 14.93642 15.18065 17.61598 17.84582 17.98030 24.16604 24.23346 24.29784 24.34874 24.36193 24.46099 24.48037 24.49090 24.49585 25.25958 25.44811 36.05487 36.13634 36.37233 37.44623 50.15786 50.21362 164.45166 189.49735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.616150 0.923981 -0.412704 -0.388166 -0.484541 -0.581684 -0.841350 -1.178462 -0.000050 -0.074867 1.096530 -0.127547 -0.320052 -0.456210 0.049560 0.072959 -0.505140 -0.636394 1.038284 0.150832 0.171997 0.156092 0.156039 0.200917 0.131747 0.145065 0.139570 0.176248 0.162288 0.178063 0.154131 0.185262 0.129127 0.145314 0.141327 0.147142 0.277284 0.153143 0.160649 0.179769 -0.00000 -0.6992 4.3070 2.8281 5.1997 -120.8460 -137.9648 -134.5739 -18.4452 -17.2826 -14.4621 10.2822 -6.8366 -3.4457 -18.4452 -17.2826 -14.4621 6.0478 58.0466 35.0054 53.8848 -5.3865 21.3231 4.1677 27.6448 26.2051 6.7810 -3578.6248 -2515.5865 -1380.5459 -141.5865 -78.1782 -152.6755 -142.6208 -85.5998 -73.3772 -1076.3917 -912.6092 -698.1476 -89.8421 -110.1676 -74.8762 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Single Point Imicyafos CONF152 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.2912174 RMSD=3.766e-09 Dipole=0.1265377,-1.8522986,0.8590725 Quadrupole=4.7665217,-15.3023642,10.5358425,17.1296759,-3.2514841,-5.1236976 PG=C01 [X(C11H21N4O2P1S1)] 0 2.1983522319 0.5584467907 0.0433043738 0 1.1502540568 -0.9493739425 -0.9891676496 0 0.7989448648 -0.308705415 -2.4077416961 0 1.8170455744 -2.2757300697 -0.9504139065 0 -0.3996191026 -1.1081115805 -0.3034491481 0 -2.3784756065 -0.6397177424 0.6199070001 0 -1.0532138463 1.1190168541 -0.4078077232 0 -2.3800910096 3.1699611532 0.0019739012 0 -0.9713756232 -2.4188674302 0.0525307216 0 -2.0732909932 -2.0130139278 1.0347032387 0 -1.3093667598 -0.0966610459 -0.0343881328 0 -3.398615623 0.1288851677 1.3389131399 0 -2.9167469045 0.6759839928 2.6848321535 0 2.9906183956 -0.4939930044 1.3533040053 0 1.7774313477 0.3000403591 -3.301592162 0 2.0219221787 -1.1388217055 2.3479907252 0 1.4887097073 1.7829847325 -3.4140851122 0 1.0780992373 -0.164450074 3.0551677221 0 -1.8002990364 2.1729293534 -0.1600620988 0 -1.3822387554 -2.9022712215 -0.8384520957 0 -0.2143179286 -3.0689151861 0.4853289658 0 -1.7160561629 -2.032690882 2.0718045984 0 -2.9601365429 -2.643756593 0.9552753717 0 -3.7350896186 0.942784973 0.6990882173 0 -4.2495557065 -0.5435803878 1.4757333682 0 -3.7305044413 1.2148685546 3.175829276 0 -2.5873694271 -0.1247479775 3.3520905864 0 -2.0921307309 1.3766115101 2.5427697479 0 3.656842947 0.210949487 1.8575732631 0 3.5945467692 -1.249242179 0.8515847291 0 1.6561736367 -0.2144211154 -4.2559940756 0 2.7876201235 0.1084202563 -2.9307152075 0 2.6361411014 -1.6645370746 3.0890527199 0 1.4498817882 -1.9136360861 1.8303529751 0 0.451840219 -0.6896676905 3.7813709148 0 1.6354568804 0.6085729254 3.5927842635 0 0.4229899317 0.3406777802 2.3423388323 0 2.1706329028 2.2390603897 -4.1376837262 0 0.4621742985 1.946811019 -3.7468717863 0 1.6191137421 2.2783898209 -2.4504477356