Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Imicyafos CONF470 water 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 scrf=(smd,Solvent=Water) 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:2.2569,.9134,.4721;1.3455,-.2737,-.9515;1.1725,.8146,-2.0949;2.0781,-1.5219,-1.2895;-.2067,-.7041,-.4274;-2.1859,-.5561,.547;-.9974,1.4343,-.0994;-2.4608,3.2922,.5818;-.67,-2.0905,-.3162;-1.7956,-1.9539,.6937;-1.1698,.151,.0373;-3.234,-.0245,1.4042;-2.7613,.3185,2.8056;3.0436,-.3706,1.5195;.2596,.6608,-3.2064;2.0926,-1.282,2.2755;.5796,-.5234,-4.0856;1.0845,-.563,3.1539;-1.8216,2.3606,.2987;-1.0296,-2.4429,-1.2835;.1146,-2.7562,.0301;-1.4554,-2.1501,1.7141;-2.6324,-2.613,.4737;-3.694,.8369,.9241;-4.0089,-.7893,1.446;-2.0038,1.1026,2.8026;-3.6065,.6765,3.3934;-2.3488,-.5521,3.3159;3.6411,.2195,2.217;3.7371,-.9417,.9046;.3566,1.5903,-3.7636;-.7628,.6059,-2.8295;2.7205,-1.9286,2.8947;1.5823,-1.9519,1.5811;1.5814,.0789,3.8836;.4095,.0643,2.5713;.4745,-1.2794,3.7044;-.0487,-.4707,-4.9751;1.6192,-.5127,-4.4122;.3735,-1.4757,-3.597; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488934/Gau-505265.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488934/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Imicyafos CONF470 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 2.0656 1.8343 1.588 1.4862 1.6939 1.4465 1.466 1.3692 1.4586 1.3387 1.4546 1.302 1.3023 1.1647 1.5185 1.0905 1.0857 1.0933 1.0877 1.5183 1.0881 1.0895 1.0902 1.09 1.0902 1.5188 1.0916 1.0887 1.5092 1.088 1.0911 1.5181 1.0935 1.0915 1.0903 1.0897 1.09 1.0915 1.0902 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 37 100.3974 98.6532 114.9567 109.7007 117.7403 107.2851 107.9784 123.3093 123.5972 126.2221 110.0332 109.9613 118.9282 125.3275 125.8133 101.5156 110.0353 112.066 111.9989 112.2566 108.8486 102.5709 110.4322 110.7649 111.9572 112.41 108.6277 109.4668 119.1256 131.382 113.7088 109.5056 106.1712 111.1043 110.1564 105.7852 112.0976 109.3008 111.6845 107.699 108.2256 107.658 115.8318 102.7806 108.5381 110.4273 111.4217 107.2058 113.406 104.2674 109.3487 110.6787 111.1238 107.6619 114.8124 106.0927 110.1428 109.4924 110.3846 105.4104 108.3757 111.6642 112.6065 107.7401 107.395 108.8554 111.2885 111.986 110.6412 107.5058 107.6771 107.545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 187.8702 estimate D2E/DX2|estimate D2E/DX2 180.1245 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 -159.4367 -33.2697 88.6178 -66.238 173.2692 59.9417 -162.1673 73.6211 -48.3092 -124.4981 50.64 129.314 -55.5479 1.4722 176.6103 -62.046 177.4826 62.5792 157.0838 -84.1521 37.1053 -18.7427 100.0215 -138.7211 -170.6823 10.952 5.0082 -173.3574 -23.286 96.1789 -143.437 -177.9279 -58.463 61.9211 12.17 -169.7329 164.8191 -17.0838 78.9074 -156.1497 -42.3711 -71.5283 53.4147 167.1933 -179.6348 2.4191 24.1324 -94.2626 143.1364 -93.2162 148.3888 25.7879 143.9759 25.5809 -97.0201 62.5754 -178.0941 -59.073 -61.5073 57.8233 176.8443 -178.3975 -59.0669 59.9541 -54.985 -176.0487 70.3478 61.2829 -59.7808 -173.3843 -179.6915 59.2448 -54.3587 -170.9969 -52.4795 70.3465 -54.2264 64.291 -172.883 65.3429 -176.1396 -53.3136 -57.2544 63.1081 -176.9259 61.9285 -177.709 -57.7429 177.539 -62.0985 57.8676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1976.4590100184 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= 8.50D-06 NBF= 560 NBsUse= 560 1.00D-06 EigRej= -1.00D+00 NBFU= 560 Berny optimization. local minimum Step number 30 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00161 0.00369 0.00466 0.00535 0.00580 0.00680 0.00812 0.01037 0.01115 0.01319 0.02003 0.02389 0.02919 0.02940 0.03479 0.03813 0.04396 0.04474 0.04857 0.05096 0.05142 0.05369 0.05426 0.05541 0.05589 0.05608 0.05638 0.05711 0.05788 0.05828 0.05940 0.05995 0.06171 0.08133 0.08238 0.08399 0.08956 0.09744 0.10539 0.11162 0.11386 0.11831 0.11967 0.12013 0.12984 0.13249 0.13702 0.13995 0.14587 0.14884 0.15809 0.15898 0.16005 0.16016 0.16024 0.16042 0.16181 0.16264 0.16636 0.20701 0.21463 0.21740 0.22027 0.22669 0.23137 0.23516 0.23964 0.24290 0.24697 0.25351 0.26842 0.29080 0.29307 0.29733 0.30530 0.31030 0.31635 0.32155 0.33910 0.34363 0.34432 0.34457 0.34637 0.34656 0.34692 0.34726 0.34778 0.34796 0.34818 0.34821 0.34825 0.34855 0.34863 0.34941 0.35003 0.35055 0.35085 0.35196 0.35291 0.35611 0.35964 0.36902 0.37769 0.39026 0.43140 0.49421 0.55364 0.56889 0.60460 0.66885 0.76519 0.81370 1.24952 -1.50358208e-09 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 3.95285 3.52116 3.02053 2.82851 3.21596 2.78515 2.80649 2.61462 2.78471 2.54323 2.77301 2.48387 2.46106 2.21433 2.88460 2.06295 2.05280 2.06632 2.05747 2.88526 2.05783 2.06185 2.06337 2.06567 2.06409 2.88674 2.06499 2.05950 2.85943 2.05725 2.06141 2.88662 2.07168 2.06448 2.06697 2.06411 2.06453 2.06883 2.06336 2.06492 1.74771 1.72964 2.00658 1.94102 2.04314 1.86912 1.86934 2.16348 2.14207 2.22555 1.91410 1.92345 2.08806 2.19181 2.20794 1.77452 1.90781 1.93957 1.95649 1.96952 1.91198 1.78805 1.91662 1.92560 1.95529 1.96542 1.90981 1.91097 2.08180 2.28974 1.97761 1.89474 1.85125 1.94033 1.92973 1.86468 1.94108 1.90622 1.94018 1.89089 1.89437 1.88974 2.02576 1.77949 1.87860 1.93490 1.94671 1.88737 1.96031 1.80175 1.88871 1.95231 1.95511 1.89819 2.00543 1.84783 1.91732 1.91393 1.92197 1.84971 1.89385 1.93613 1.94850 1.89382 1.88713 1.90299 1.93600 1.94783 1.92998 1.88080 1.88643 1.88046 3.28419 3.13999 -2.92193 -0.72887 1.39906 -1.15511 3.02345 1.03979 -2.72908 1.38661 -0.71087 -2.21252 0.86495 2.19846 -1.00726 -0.00670 3.07077 -1.18968 2.98754 0.97761 2.75799 -1.45440 0.65799 -0.32960 1.74120 -2.42960 -2.99620 0.18049 0.08811 -3.01838 -0.40871 1.67168 -2.50500 3.12861 -1.07418 1.03232 0.21231 -2.96997 2.92929 -0.25299 1.33660 -2.78197 -0.78356 -1.34403 0.82058 2.81900 -3.02982 0.15575 0.42292 -1.63014 2.49132 -1.61274 2.61738 0.45565 2.50173 0.44867 -1.71306 1.08123 -3.11589 -1.03179 -1.05831 1.02777 3.11186 -3.12646 -1.04039 1.04371 -0.97618 -3.09106 1.20218 1.04271 -1.07217 -3.06212 -3.13614 1.03216 -0.95778 -3.03293 -0.95410 1.17223 -1.01621 1.06262 -3.09423 1.12027 -3.08409 -0.95776 -1.00155 1.09593 -3.09427 1.07683 -3.10888 -1.01590 3.10572 -1.07998 1.01300 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00001 -0.00027 -0.00027 -0.00028 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 -0.00006 -0.00002 -0.00007 -0.00003 -0.00007 -0.00009 -0.00009 0.00015 0.00013 0.00014 0.00008 0.00004 -0.00015 -0.00019 -0.00006 -0.00005 -0.00007 0.00020 0.00020 0.00019 -0.00013 -0.00009 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 -0.00005 -0.00007 -0.00008 -0.00006 -0.00007 -0.00008 -0.00005 -0.00006 -0.00007 0.00003 0.00003 0.00004 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00006 0.00006 0.00005 0.00006 0.00007 0.00006 0.00004 0.00004 0.00004 3.95283 3.52117 3.02055 2.82851 3.21595 2.78513 2.80650 2.61462 2.78472 2.54326 2.77302 2.48386 2.46107 2.21433 2.88459 2.06295 2.05280 2.06632 2.05747 2.88525 2.05784 2.06185 2.06337 2.06568 2.06409 2.88673 2.06499 2.05950 2.85943 2.05725 2.06141 2.88662 2.07168 2.06449 2.06697 2.06411 2.06453 2.06883 2.06335 2.06492 1.74771 1.72965 2.00657 1.94102 2.04313 1.86913 1.86935 2.16349 2.14206 2.22556 1.91410 1.92342 2.08802 2.19177 2.20794 1.77451 1.90780 1.93956 1.95650 1.96952 1.91197 1.78805 1.91662 1.92560 1.95527 1.96543 1.90981 1.91097 2.08180 2.28974 1.97763 1.89473 1.85124 1.94033 1.92973 1.86467 1.94110 1.90621 1.94020 1.89088 1.89437 1.88973 2.02577 1.77947 1.87859 1.93491 1.94672 1.88738 1.96029 1.80177 1.88874 1.95231 1.95511 1.89818 2.00544 1.84783 1.91733 1.91393 1.92197 1.84969 1.89386 1.93612 1.94850 1.89382 1.88713 1.90299 1.93601 1.94782 1.92997 1.88079 1.88643 1.88046 3.28419 3.13998 -2.92182 -0.72877 1.39916 -1.15515 3.02342 1.03976 -2.72901 1.38670 -0.71080 -2.21251 0.86495 2.19846 -1.00726 -0.00670 3.07076 -1.18996 2.98727 0.97733 2.75801 -1.45437 0.65801 -0.32958 1.74124 -2.42957 -2.99626 0.18046 0.08805 -3.01841 -0.40878 1.67160 -2.50508 3.12876 -1.07405 1.03246 0.21240 -2.96992 2.92914 -0.25318 1.33655 -2.78202 -0.78362 -1.34383 0.82079 2.81918 -3.02995 0.15566 0.42295 -1.63010 2.49136 -1.61271 2.61742 0.45569 2.50175 0.44870 -1.71303 1.08117 -3.11595 -1.03186 -1.05837 1.02770 3.11178 -3.12651 -1.04045 1.04364 -0.97615 -3.09103 1.20222 1.04273 -1.07215 -3.06209 -3.13611 1.03219 -0.95775 -3.03295 -0.95411 1.17221 -1.01622 1.06261 -3.09425 1.12024 -3.08411 -0.95779 -1.00149 1.09599 -3.09422 1.07689 -3.10881 -1.01584 3.10576 -1.07994 1.01303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000631 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.304026e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.0918 1.8633 1.5984 1.4968 1.7018 1.4738 1.4851 1.3836 1.4736 1.3458 1.4674 1.3144 1.3023 1.1718 1.5265 1.0917 1.0863 1.0934 1.0888 1.5268 1.089 1.0911 1.0919 1.0931 1.0923 1.5276 1.0927 1.0898 1.5131 1.0887 1.0908 1.5275 1.0963 1.0925 1.0938 1.0923 1.0925 1.0948 1.0919 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 100.1364 99.1012 114.9687 111.2123 117.0634 107.0929 107.1053 123.9584 122.7318 127.5148 109.6699 110.2053 119.6368 125.5812 126.5054 101.6725 109.3094 111.1291 112.0984 112.8449 109.5482 102.4475 109.8142 110.3288 112.0298 112.6101 109.4241 109.4906 119.2786 131.1922 113.3089 108.5606 106.0686 111.1729 110.5652 106.8382 111.2156 109.2184 111.1644 108.3402 108.5396 108.2743 116.0675 101.957 107.6357 110.8616 111.5385 108.1386 112.3177 103.2328 108.2153 111.8593 112.0197 108.7581 114.9026 105.8729 109.8541 109.66 110.1211 105.9805 108.5094 110.9319 111.6408 108.5081 108.1246 109.0335 110.9247 111.6022 110.5796 107.7617 108.0845 107.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 188.1701 -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 -167.4143 -41.7613 80.1604 -66.183 173.2311 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0521412714 PCM SMD-Coulomb. 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0.3823949 0.2898782 0.2404919 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= 9.15D-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 -8.78894281e-01 1.04492439e+00 4.15164856e+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 0.004151902 0.011866012 0.001462321 -0.000805500 0.002240528 0.004555154 0.004304617 0.003081207 0.000526786 0.004063862 -0.009463131 -0.003187815 0.008227522 -0.001253264 -0.005660974 -0.005542476 -0.000329539 0.000014596 -0.000268067 0.013015052 -0.000642019 -0.007143879 0.011164101 0.003679186 0.000269992 -0.009757664 -0.000774783 -0.001571775 -0.009259334 0.002816938 -0.001614503 -0.001334346 -0.000120574 -0.007641406 0.002005796 0.001207326 0.001315848 0.000970517 0.005083901 0.005296071 -0.003462723 0.002558479 -0.008289799 0.001890658 -0.009479919 0.000224632 -0.004430374 0.000878648 0.000261992 -0.003211613 -0.003123087 -0.003808192 0.001257334 0.002076418 0.006351074 -0.008388243 -0.003390350 -0.000489755 0.000452177 -0.001483465 0.001466314 0.000411094 -0.000065888 0.000489530 0.000956287 0.000819786 -0.001091702 -0.000247646 -0.000423812 0.001026067 0.001148776 -0.000804348 -0.000537196 -0.001345705 0.000026271 0.001365138 0.000920432 -0.001197211 -0.002042401 0.000833520 0.000855870 0.000901588 -0.001700464 -0.000082087 0.000010683 0.001562915 0.000590889 0.000129939 -0.000548427 -0.001304245 0.001092283 0.001441240 0.000514611 -0.000301196 -0.000173891 0.002507240 0.001285898 -0.001049970 0.001241356 -0.000781318 0.000057920 -0.001025268 0.001528515 0.001342050 0.001221141 -0.000981658 0.000456419 -0.001303614 -0.001234212 -0.001427022 0.000864762 -0.001833363 0.000493639 -0.001807668 0.002093047 0.000714998 0.000428004 0.000121883 -0.000899317 0.001947446 0.013015052 0.003628565 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.22780249304 -1541.22780289515 -0.000000402110 -1541.22780289454 0.000000000617 -1541.22780289999 -0.000000005459 -1541.22780290009 -0.000000000092 -1541.22780290012 -0.000000000032 -1541.22780290005 0.000000000064 -1541.22780290000 0.000000000052 -1541.22780290 8 1.536648109459e+03 -7.556684623721e+03 2.513219460584e+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) PT75652.200S 2024-09-20T16:58:21.000 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 0.157139 0.081928 -0.155983 -0.218743 -0.070601 0.070231 0.037765 -0.516945 -0.024085 -0.402980 -0.318537 -0.276207 -0.404923 -0.700709 -0.161620 0.005683 -0.488644 -0.603284 0.072164 0.224539 0.217386 0.208695 0.202275 0.191461 0.185805 0.165165 0.168111 0.157871 0.225903 0.249449 0.190440 0.205062 0.165447 0.168548 0.156190 0.159108 0.163388 0.170586 0.171798 0.171126 -0.00000 -88.86068 -77.19481 -19.16468 -19.10484 -14.36492 -14.36375 -14.33006 -14.29370 -10.31916 -10.23613 -10.23370 -10.21971 -10.21514 -10.20996 -10.20561 -10.16948 -10.16113 -10.15818 -10.15170 -7.94756 -6.67679 -5.91121 -5.90759 -5.90154 -4.83936 -4.83809 -4.83742 -1.07669 -1.04311 -0.99564 -0.95171 -0.92213 -0.88453 -0.81577 -0.78213 -0.77043 -0.76255 -0.74377 -0.68695 -0.67204 -0.65651 -0.64525 -0.63783 -0.59902 -0.58136 -0.54105 -0.52466 -0.50721 -0.48995 -0.48228 -0.47158 -0.46333 -0.46213 -0.45258 -0.44827 -0.43544 -0.43244 -0.42350 -0.41808 -0.40457 -0.39623 -0.39276 -0.39180 -0.38378 -0.38212 -0.37780 -0.37242 -0.36956 -0.35825 -0.35344 -0.35240 -0.34945 -0.34105 -0.33846 -0.32883 -0.31516 -0.30763 -0.28235 -0.27022 -0.25842 -0.24745 -0.02990 -0.00390 0.00095 0.00890 0.01374 0.01637 0.01888 0.02908 0.03200 0.03423 0.03754 0.04015 0.04298 0.04998 0.05435 0.05809 0.06013 0.06387 0.06579 0.07040 0.07170 0.07866 0.08160 0.08405 0.08767 0.08950 0.09328 0.09776 0.09823 0.09963 0.10331 0.10822 0.11052 0.11400 0.11952 0.12087 0.12478 0.12595 0.13050 0.13222 0.13579 0.14167 0.14395 0.14799 0.14965 0.15209 0.15685 0.15892 0.16130 0.16546 0.16918 0.17090 0.17555 0.17692 0.18021 0.18452 0.18593 0.19025 0.19294 0.19675 0.19904 0.20229 0.20394 0.20802 0.21117 0.21245 0.21647 0.22208 0.22295 0.22460 0.23308 0.23455 0.23619 0.23888 0.24245 0.24718 0.24933 0.25614 0.25675 0.26162 0.26240 0.26415 0.26923 0.27148 0.27482 0.27865 0.28490 0.28773 0.29434 0.29849 0.30216 0.30526 0.30885 0.31355 0.31562 0.32003 0.32802 0.33203 0.33434 0.33908 0.34177 0.34414 0.34787 0.35054 0.35541 0.36271 0.36326 0.36831 0.36944 0.37239 0.38038 0.38608 0.39090 0.39304 0.39675 0.40700 0.41826 0.42666 0.43550 0.43916 0.44451 0.44839 0.45843 0.46474 0.47357 0.47728 0.48791 0.49442 0.51065 0.51713 0.52630 0.53328 0.54450 0.54911 0.55513 0.56923 0.57246 0.58167 0.58461 0.59821 0.60350 0.61349 0.61884 0.62366 0.62756 0.63328 0.63858 0.64275 0.64595 0.65847 0.66445 0.66676 0.67931 0.68167 0.68899 0.69191 0.69496 0.70078 0.70186 0.71048 0.71315 0.71857 0.72416 0.72748 0.73334 0.74600 0.74840 0.74991 0.75984 0.76219 0.76678 0.77135 0.77677 0.78417 0.79268 0.79824 0.80621 0.81403 0.81744 0.82724 0.83198 0.83574 0.85217 0.86577 0.86914 0.88754 0.90457 0.90715 0.91907 0.92426 0.92944 0.93174 0.94540 0.94967 0.95362 0.96087 0.98188 0.98666 0.99891 1.01248 1.02321 1.03264 1.03509 1.03779 1.06203 1.06545 1.08027 1.08227 1.08953 1.10592 1.12056 1.13174 1.13596 1.14920 1.15941 1.16815 1.18750 1.18972 1.19405 1.21040 1.22749 1.23171 1.23808 1.25350 1.26401 1.27682 1.29760 1.30792 1.31572 1.32866 1.34646 1.35697 1.36969 1.38007 1.39256 1.39664 1.40906 1.42789 1.44192 1.45604 1.46441 1.47247 1.49026 1.49804 1.50697 1.51696 1.52692 1.53775 1.55043 1.55668 1.55938 1.56855 1.57585 1.58523 1.58842 1.59285 1.60025 1.60752 1.61105 1.62104 1.62262 1.63146 1.63867 1.65616 1.65714 1.66234 1.67007 1.67294 1.67709 1.68475 1.69086 1.69904 1.70677 1.70854 1.71944 1.73225 1.73947 1.75146 1.75599 1.76227 1.76980 1.78115 1.79108 1.79965 1.80236 1.80766 1.81562 1.82309 1.83438 1.84562 1.84711 1.85934 1.87264 1.89499 1.90969 1.92219 1.93332 1.94850 1.96815 1.97847 1.99067 1.99727 2.02191 2.03404 2.03945 2.04419 2.06358 2.07591 2.08626 2.09718 2.10317 2.11507 2.12646 2.13398 2.14457 2.15198 2.16998 2.17252 2.18908 2.19901 2.21218 2.23372 2.24942 2.26074 2.28971 2.29886 2.30251 2.31536 2.32402 2.33330 2.34195 2.36026 2.37385 2.38651 2.39467 2.46445 2.47251 2.48558 2.49323 2.49937 2.50678 2.51076 2.51259 2.52796 2.53104 2.53649 2.54419 2.55771 2.56800 2.57858 2.59024 2.59744 2.60753 2.61151 2.61865 2.63474 2.64381 2.64718 2.66431 2.67138 2.67943 2.67989 2.68609 2.69806 2.70496 2.71877 2.73138 2.75202 2.75998 2.77149 2.78120 2.79345 2.80718 2.81593 2.82442 2.84259 2.85078 2.85656 2.86114 2.86743 2.87560 2.89010 2.89995 2.91207 2.91860 2.93205 2.93736 2.95221 2.96912 2.97944 2.98854 3.00005 3.00304 3.01930 3.03121 3.05434 3.06702 3.08139 3.10340 3.11164 3.13844 3.20464 3.23291 3.26212 3.29119 3.30424 3.33952 3.35324 3.37260 3.45546 3.54273 3.56027 3.59202 3.60981 3.67688 3.73821 3.75555 3.77673 3.81314 3.82033 3.82309 3.83124 3.83858 3.84661 3.84926 3.85239 3.85684 3.91002 3.95983 3.98334 4.05590 4.05880 4.06863 4.08250 4.11256 4.20905 4.23062 4.25464 4.30504 4.37143 4.53446 4.64515 4.71495 4.92357 5.07975 5.09530 5.10931 5.13251 5.15702 5.21124 5.25945 5.44184 7.31162 8.00286 14.03335 14.05726 14.12471 17.39212 17.47847 17.51362 23.84528 23.86254 23.86533 23.87660 23.90635 23.91476 23.94466 23.98436 24.00069 24.01563 24.44901 35.48646 35.63031 35.69252 35.93605 49.92218 49.96032 163.43828 189.20366 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 0.188720 0.062842 -0.174227 -0.245651 -0.029487 0.058940 0.044560 -0.510857 -0.106596 -0.353908 -0.341234 -0.247132 -0.412444 -0.695886 -0.151910 -0.011272 -0.466129 -0.582994 0.037796 0.228802 0.220563 0.208944 0.205341 0.189488 0.187957 0.167502 0.168698 0.158386 0.227405 0.252407 0.193966 0.209390 0.166321 0.164461 0.157540 0.150451 0.163377 0.172312 0.171347 0.172211 -0.00000 -1.12101632e+00 2.59717489e-01 4.32187041e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8493 0.6601 10.9851 11.3678 -145.0056 -113.5510 -146.5291 -15.5224 -28.9066 -14.5148 -9.9771 21.4776 -11.5005 -15.5224 -28.9066 -14.5148 -22.8501 24.5374 110.4393 44.8416 -18.8152 59.3166 36.3063 24.2343 21.5173 31.3025 -3611.0238 -2243.9475 -1583.8491 -124.6864 -282.2825 -77.4953 -59.9169 -253.5249 -138.6882 -976.1856 -1016.7654 -691.5402 -111.0102 -83.8285 -109.8066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.2278029 2.218E-9 5.522E-6 1.5758253,-17.0288014,15.4529761,20.3591721,10.3523107,-10.7599054 C01[X(C11H21N4O2P1S1)] -1.5308744 -4.1331535 0.7590525 -0.000005149 0.000002253 -0.000006311 0.000002965 0.000000939 0.000008928 0.000001152 -0.000005420 -0.000012002 0.000003066 0.000000788 0.000002010 -0.000003076 -0.000001580 -0.000002692 -0.000009267 -0.000010733 0.000000233 -0.000000405 -0.000007016 -0.000006167 -0.000007343 -0.000002175 -0.000008927 0.000002530 -0.000003736 0.000006679 0.000003515 0.000000113 0.000004449 0.000005523 0.000006636 0.000001061 0.000004874 -0.000002346 0.000004977 -0.000000656 -0.000000117 -0.000004009 -0.000001740 0.000007583 0.000000065 -0.000008945 -0.000007732 -0.000003672 0.000006158 0.000013956 0.000001795 -0.000000633 -0.000007773 0.000002693 0.000001107 0.000009414 -0.000002665 -0.000007686 -0.000001011 -0.000005214 0.000003783 -0.000005786 0.000005195 0.000004687 -0.000000296 0.000005919 0.000004749 0.000000958 0.000006120 0.000004520 -0.000004769 0.000007679 -0.000002988 -0.000004447 -0.000001497 0.000000505 -0.000004786 0.000002122 -0.000000286 0.000003782 -0.000001900 -0.000000848 0.000001749 0.000000130 0.000002651 0.000003868 0.000003551 0.000000576 0.000014406 -0.000003904 0.000001099 0.000009248 -0.000000867 -0.000005746 -0.000008798 -0.000004773 -0.000003416 -0.000008682 -0.000002833 0.000003719 0.000011703 0.000002904 0.000002517 0.000004185 0.000000920 -0.000000007 0.000014353 -0.000003082 0.000000951 0.000006318 0.000000109 0.000002793 0.000009162 0.000001599 -0.000003574 -0.000014659 -0.000000480 -0.000002169 -0.000009725 -0.000001184 0.000000493 -0.000009826 0.000003037 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:2.4518,.8702,.3826;1.4501,-.3332,-1.0045;1.2711,.7332,-2.1817;2.1436,-1.6148,-1.3463;-.1089,-.7386,-.4556;-2.1,-.6025,.5371;-.9019,1.4153,-.0647;-2.2252,3.286,.8516;-.594,-2.1402,-.3788;-1.7192,-2.0219,.6459;-1.076,.1168,.0418;-3.1885,-.0774,1.3694;-2.7785,.1604,2.8208;3.025,-.4284,1.5896;.226,.6485,-3.2174;1.9279,-1.1537,2.3667;.441,-.5183,-4.1566;.9874,-.2428,3.1534;-1.6559,2.343,.4519;-.9621,-2.4489,-1.3591;.198,-2.8117,-.0599;-1.3737,-2.2362,1.6609;-2.5688,-2.6606,.4102;-3.5644,.8366,.9121;-3.9927,-.8126,1.3138;-1.984,.9063,2.8898;-3.6419,.5245,3.3835;-2.4295,-.763,3.2883;3.6596,.1528,2.2631;3.6592,-1.1281,1.0455;.3078,1.604,-3.7327;-.7437,.6,-2.7202;2.446,-1.8317,3.055;1.3544,-1.7921,1.6906;1.5458,.3776,3.8618;.4294,.4249,2.4938;.263,-.8345,3.7185;-.2986,-.458,-4.9601;1.4385,-.4835,-4.6001;.3112,-1.4755,-3.6462; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Imicyafos CONF470 water 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:2.4518,.8702,.3826;1.4501,-.3332,-1.0045;1.2711,.7332,-2.1817;2.1436,-1.6148,-1.3463;-.1089,-.7386,-.4556;-2.1,-.6025,.5371;-.9019,1.4153,-.0647;-2.2252,3.286,.8516;-.594,-2.1402,-.3788;-1.7192,-2.0219,.6459;-1.076,.1168,.0418;-3.1885,-.0774,1.3694;-2.7785,.1604,2.8208;3.025,-.4284,1.5896;.226,.6485,-3.2174;1.9279,-1.1537,2.3667;.441,-.5183,-4.1566;.9874,-.2428,3.1534;-1.6559,2.343,.4519;-.9621,-2.4489,-1.3591;.198,-2.8117,-.0599;-1.3737,-2.2362,1.6609;-2.5688,-2.6606,.4102;-3.5644,.8366,.9121;-3.9927,-.8126,1.3138;-1.984,.9063,2.8898;-3.6419,.5245,3.3835;-2.4295,-.763,3.2883;3.6596,.1528,2.2631;3.6592,-1.1281,1.0455;.3078,1.604,-3.7327;-.7437,.6,-2.7202;2.446,-1.8317,3.055;1.3544,-1.7921,1.6906;1.5458,.3776,3.8618;.4294,.4249,2.4938;.263,-.8345,3.7185;-.2986,-.458,-4.9601;1.4385,-.4835,-4.6001;.3112,-1.4755,-3.6462; Optimization Imicyafos CONF470 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 2.0918 1.8633 1.5984 1.4968 1.7018 1.4738 1.4851 1.3836 1.4736 1.3458 1.4674 1.3144 1.3023 1.1718 1.5265 1.0917 1.0863 1.0934 1.0888 1.5268 1.089 1.0911 1.0919 1.0931 1.0923 1.5276 1.0927 1.0898 1.5131 1.0887 1.0908 1.5275 1.0963 1.0925 1.0938 1.0923 1.0925 1.0948 1.0919 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 100.1364 99.1012 114.9687 111.2123 117.0634 107.0929 107.1053 123.9584 122.7318 127.5148 109.6699 110.2053 119.6368 125.5812 126.5054 101.6725 109.3094 111.1291 112.0984 112.8449 109.5482 102.4475 109.8142 110.3288 112.0298 112.6101 109.4241 109.4906 119.2786 131.1922 113.3089 108.5606 106.0686 111.1729 110.5652 106.8382 111.2156 109.2184 111.1644 108.3402 108.5396 108.2743 116.0675 101.957 107.6357 110.8616 111.5385 108.1386 112.3177 103.2328 108.2153 111.8593 112.0197 108.7581 114.9026 105.8729 109.8541 109.66 110.1211 105.9805 108.5094 110.9319 111.6408 108.5081 108.1246 109.0335 110.9247 111.6022 110.5796 107.7617 108.0845 107.7422 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 188.1701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9081 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 -167.4143 -41.7613 80.1604 -66.183 173.2311 59.5756 -156.3648 79.4467 -40.7301 -126.7681 49.5579 125.9625 -57.7116 -0.3837 175.9422 -68.1639 171.1734 56.0129 158.0213 -83.3309 37.7002 -18.8844 99.7634 -139.2056 -171.6698 10.3412 5.0485 -172.9405 -23.4172 95.7803 -143.5258 179.2564 -61.5461 59.1477 12.1647 -170.1665 167.8361 -14.4951 76.5818 -159.3951 -44.8944 -77.0072 47.016 161.5166 -173.5957 8.9239 24.2315 -93.4003 142.7419 -92.4034 149.9649 26.107 143.3387 25.7069 -98.1509 61.9497 -178.5271 -59.1172 -60.6365 58.8867 178.2966 -179.1329 -59.6097 59.8002 -55.931 -177.1046 68.8798 59.743 -61.4306 -175.4463 -179.6877 59.1387 -54.877 -173.7742 -54.6659 67.1639 -58.2247 60.8836 -177.2866 64.1866 -176.7052 -54.8753 -57.3845 62.7924 -177.2888 61.6976 -178.1255 -58.2067 177.9447 -61.8783 58.0404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00088 0.00242 0.00263 0.00294 0.00317 0.00336 0.00429 0.00631 0.00736 0.00964 0.01006 0.01662 0.02063 0.02553 0.03279 0.03730 0.03842 0.04192 0.04269 0.04306 0.04385 0.04400 0.04417 0.04428 0.04448 0.04464 0.04484 0.04532 0.04984 0.05037 0.05256 0.05390 0.05908 0.07009 0.07203 0.07278 0.08275 0.08358 0.08572 0.08808 0.09542 0.09944 0.10496 0.10511 0.11796 0.11973 0.12074 0.12207 0.12252 0.12375 0.12446 0.12583 0.13063 0.13152 0.13804 0.14156 0.14448 0.15110 0.15797 0.16130 0.16369 0.16654 0.16766 0.17635 0.18275 0.20421 0.21076 0.22428 0.22864 0.23138 0.23714 0.24179 0.25131 0.26328 0.27443 0.28140 0.28535 0.28641 0.30196 0.31393 0.31454 0.32060 0.32464 0.32723 0.33008 0.33247 0.33380 0.33452 0.33531 0.33567 0.33587 0.33611 0.33685 0.33770 0.33933 0.33993 0.34272 0.34338 0.34422 0.34591 0.34808 0.34967 0.35176 0.35482 0.35798 0.39048 0.43195 0.48659 0.55767 0.56333 0.61177 0.69738 1.06206 Angle between quadratic step and forces= 75.45 degrees. 1 2 0.00081668 0.00000030 0.00000016 0.00000001 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 3.95285 3.52116 3.02053 2.82851 3.21596 2.78515 2.80649 2.61462 2.78471 2.54323 2.77301 2.48387 2.46106 2.21433 2.88460 2.06295 2.05280 2.06632 2.05747 2.88526 2.05783 2.06185 2.06337 2.06567 2.06409 2.88674 2.06499 2.05950 2.85943 2.05725 2.06141 2.88662 2.07168 2.06448 2.06697 2.06411 2.06453 2.06883 2.06336 2.06492 1.74771 1.72964 2.00658 1.94102 2.04314 1.86912 1.86934 2.16348 2.14207 2.22555 1.91410 1.92345 2.08806 2.19181 2.20794 1.77452 1.90781 1.93957 1.95649 1.96952 1.91198 1.78805 1.91662 1.92560 1.95529 1.96542 1.90981 1.91097 2.08180 2.28974 1.97761 1.89474 1.85125 1.94033 1.92973 1.86468 1.94108 1.90622 1.94018 1.89089 1.89437 1.88974 2.02576 1.77949 1.87860 1.93490 1.94671 1.88737 1.96031 1.80175 1.88871 1.95231 1.95511 1.89819 2.00543 1.84783 1.91732 1.91393 1.92197 1.84971 1.89385 1.93613 1.94850 1.89382 1.88713 1.90299 1.93600 1.94783 1.92998 1.88080 1.88643 1.88046 3.28419 3.13999 -2.92193 -0.72887 1.39906 -1.15511 3.02345 1.03979 -2.72908 1.38661 -0.71087 -2.21252 0.86495 2.19846 -1.00726 -0.00670 3.07077 -1.18968 2.98754 0.97761 2.75799 -1.45440 0.65799 -0.32960 1.74120 -2.42960 -2.99620 0.18049 0.08811 -3.01838 -0.40871 1.67168 -2.50500 3.12861 -1.07418 1.03232 0.21231 -2.96997 2.92929 -0.25299 1.33660 -2.78197 -0.78356 -1.34403 0.82058 2.81900 -3.02982 0.15575 0.42292 -1.63014 2.49132 -1.61274 2.61738 0.45565 2.50173 0.44867 -1.71306 1.08123 -3.11589 -1.03179 -1.05831 1.02777 3.11186 -3.12646 -1.04039 1.04371 -0.97618 -3.09106 1.20218 1.04271 -1.07217 -3.06212 -3.13614 1.03216 -0.95778 -3.03293 -0.95410 1.17223 -1.01621 1.06262 -3.09423 1.12027 -3.08409 -0.95776 -1.00155 1.09593 -3.09427 1.07683 -3.10888 -1.01590 3.10572 -1.07998 1.01300 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00004 -0.00003 -0.00000 0.00003 0.00004 0.00000 0.00000 -0.00000 -0.00006 -0.00009 -0.00014 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00000 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00065 0.00065 0.00063 0.00016 0.00015 0.00016 0.00039 0.00038 0.00037 0.00002 0.00006 -0.00005 0.00000 -0.00003 0.00002 -0.00012 -0.00012 -0.00012 -0.00003 -0.00003 -0.00004 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00003 -0.00004 -0.00015 -0.00017 -0.00017 0.00059 0.00057 0.00057 0.00011 0.00012 -0.00067 -0.00066 0.00010 0.00010 0.00008 0.00094 0.00094 0.00092 -0.00085 -0.00087 0.00013 0.00014 0.00015 0.00015 0.00016 0.00017 0.00014 0.00015 0.00016 -0.00012 -0.00014 -0.00013 -0.00014 -0.00016 -0.00015 -0.00012 -0.00014 -0.00013 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 0.00010 0.00009 0.00011 -0.00014 -0.00013 -0.00013 -0.00016 -0.00014 -0.00015 -0.00015 -0.00013 -0.00014 0.00015 0.00014 0.00014 0.00016 0.00014 0.00015 0.00014 0.00013 0.00013 -0.00003 0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00007 0.00003 -0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00007 -0.00003 -0.00004 -0.00003 -0.00000 0.00003 0.00004 0.00000 0.00000 -0.00000 -0.00006 -0.00009 -0.00014 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00000 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00004 0.00065 0.00065 0.00063 0.00016 0.00015 0.00016 0.00039 0.00038 0.00037 0.00002 0.00006 -0.00005 0.00000 -0.00003 0.00002 -0.00012 -0.00012 -0.00012 -0.00003 -0.00003 -0.00004 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00003 -0.00004 -0.00015 -0.00017 -0.00017 0.00059 0.00057 0.00057 0.00011 0.00012 -0.00067 -0.00066 0.00010 0.00010 0.00008 0.00094 0.00094 0.00092 -0.00085 -0.00087 0.00013 0.00014 0.00015 0.00015 0.00016 0.00017 0.00014 0.00015 0.00016 -0.00012 -0.00014 -0.00013 -0.00014 -0.00016 -0.00015 -0.00012 -0.00014 -0.00013 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 0.00010 0.00009 0.00011 -0.00014 -0.00013 -0.00013 -0.00016 -0.00014 -0.00015 -0.00015 -0.00013 -0.00014 0.00015 0.00014 0.00014 0.00016 0.00014 0.00015 0.00014 0.00013 0.00013 3.95281 3.52116 3.02055 2.82851 3.21598 2.78516 2.80648 2.61461 2.78473 2.54331 2.77304 2.48385 2.46107 2.21433 2.88458 2.06295 2.05280 2.06632 2.05747 2.88526 2.05784 2.06184 2.06338 2.06568 2.06408 2.88673 2.06499 2.05950 2.85942 2.05725 2.06140 2.88661 2.07168 2.06450 2.06697 2.06411 2.06454 2.06883 2.06334 2.06493 1.74772 1.72971 2.00655 1.94098 2.04311 1.86912 1.86937 2.16352 2.14208 2.22556 1.91410 1.92338 2.08796 2.19166 2.20794 1.77450 1.90780 1.93958 1.95649 1.96953 1.91198 1.78805 1.91662 1.92561 1.95527 1.96543 1.90981 1.91098 2.08180 2.28974 1.97763 1.89475 1.85123 1.94032 1.92974 1.86466 1.94109 1.90621 1.94021 1.89088 1.89436 1.88974 2.02580 1.77945 1.87858 1.93491 1.94670 1.88738 1.96028 1.80175 1.88873 1.95233 1.95512 1.89818 2.00544 1.84783 1.91731 1.91393 1.92197 1.84970 1.89386 1.93613 1.94849 1.89382 1.88712 1.90299 1.93602 1.94782 1.92998 1.88078 1.88643 1.88046 3.28419 3.13995 -2.92128 -0.72822 1.39969 -1.15495 3.02360 1.03995 -2.72870 1.38699 -0.71050 -2.21250 0.86501 2.19841 -1.00726 -0.00672 3.07079 -1.18981 2.98742 0.97748 2.75797 -1.45443 0.65796 -0.32966 1.74113 -2.42967 -2.99627 0.18041 0.08809 -3.01842 -0.40885 1.67151 -2.50516 3.12921 -1.07362 1.03289 0.21242 -2.96985 2.92862 -0.25364 1.33671 -2.78186 -0.78347 -1.34309 0.82153 2.81992 -3.03067 0.15489 0.42305 -1.63000 2.49147 -1.61259 2.61754 0.45583 2.50187 0.44882 -1.71290 1.08110 -3.11603 -1.03192 -1.05844 1.02761 3.11172 -3.12658 -1.04052 1.04358 -0.97608 -3.09097 1.20228 1.04280 -1.07209 -3.06202 -3.13604 1.03225 -0.95768 -3.03307 -0.95423 1.17210 -1.01637 1.06247 -3.09439 1.12012 -3.08422 -0.95789 -1.00140 1.09607 -3.09413 1.07698 -3.10873 -1.01575 3.10586 -1.07985 1.01313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.004041 0.000817 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.601659e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1965.6291608672 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 -0.0526533102 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.091756 0.000000 2.826313 1.598397 0.000000 3.042870 1.496784 2.640502 0.000000 3.138095 1.701813 2.655198 2.575843 0.000000 4.786509 3.879671 4.532087 4.751814 2.228936 0.000000 3.426986 3.077690 3.109455 4.483195 2.328267 2.422589 0.000000 5.284899 5.481894 5.285953 6.923507 4.731247 3.903210 2.467842 0.000000 4.349534 2.799099 3.871067 2.950668 1.485129 2.339081 3.582567 5.798116 0.000000 5.082314 3.952187 4.952521 4.365274 2.335167 1.473605 3.603756 5.335930 1.526464 0.000000 3.623353 2.770973 3.291285 3.910385 1.383599 1.345822 1.314408 3.467012 2.345903 2.313589 0.000000 5.803769 5.216982 5.758007 6.178153 3.640232 1.467412 3.084308 3.536711 3.747356 2.542324 2.502543 0.000000 5.814105 5.723379 6.461532 6.688997 4.320776 2.501502 3.663615 3.735397 4.505777 3.258000 3.259293 1.526815 0.000000 1.863317 3.036328 4.318383 3.286987 3.755095 5.234847 4.642936 6.473530 4.461204 5.092861 4.417185 6.227307 5.961800 0.000000 4.238290 2.712731 1.473839 3.507240 3.108691 4.590356 3.435076 5.433358 4.062832 5.083288 3.549686 5.764025 6.761993 5.665876 0.000000 2.882204 3.502383 4.967830 3.747749 3.505143 4.458102 4.529778 6.265339 3.856285 4.125031 4.005320 5.322606 4.907422 1.527599 6.109545 0.000000 5.155066 3.314781 2.481039 3.463905 3.748086 5.337957 4.720737 6.830992 4.239435 5.476366 4.508953 6.625941 7.714166 6.301120 1.513144 6.720663 0.000000 3.325765 4.184618 5.431059 4.844304 3.804301 4.062783 4.083476 5.298228 4.310211 4.096152 3.750879 4.543990 3.801940 2.575278 6.477795 1.527534 7.335563 0.000000 4.364285 4.350895 4.253764 5.773571 3.565534 2.980014 1.302337 1.171774 4.681535 4.369673 2.336761 3.008114 3.411065 5.557555 4.458347 5.360669 5.815663 4.579439 0.000000 5.069921 3.228102 3.973647 3.215755 2.114129 2.880932 4.075718 6.274741 1.091665 2.185316 2.925520 4.245685 5.251602 5.354859 3.802506 4.889887 3.677193 5.388009 5.169543 0.000000 4.339526 2.933133 4.268509 2.621602 2.132773 3.243132 4.367798 6.624603 1.086293 2.190358 3.195302 4.581263 5.098179 4.048844 4.684443 3.410261 4.701228 4.189076 5.501869 1.779142 0.000000 5.090934 4.324331 5.529735 4.669153 2.884806 2.111757 4.066173 5.645791 2.185829 1.093448 2.871755 2.835323 3.010374 4.756232 5.888876 3.545442 6.331470 3.431600 4.744538 3.055385 2.400585 0.000000 6.137856 4.854891 5.742895 5.136736 3.239573 2.114639 4.429105 5.972849 2.189387 1.088767 3.174633 2.824352 3.716547 6.137178 5.649847 5.130207 5.873987 5.100768 5.086379 2.399365 2.810582 1.781256 0.000000 6.039561 5.494296 5.741477 6.609965 4.036399 2.087201 2.894504 2.792279 4.399018 3.412765 2.732755 1.088959 2.172104 6.743937 5.608531 6.020206 6.600784 5.187264 2.474587 4.767146 5.330247 3.847400 3.670636 0.000000 6.725351 5.935384 6.505068 6.736062 4.268527 2.056713 4.051784 4.487344 4.022323 2.660393 3.315001 1.091082 2.166098 7.033687 6.361172 6.023174 7.047656 5.339506 4.020129 4.359732 4.842141 3.001121 2.501838 1.750609 0.000000 5.095457 5.338081 6.028734 6.429447 4.172912 2.797330 3.187348 3.142575 4.679423 3.698563 3.091756 2.174850 1.091889 5.344385 6.499907 4.451967 7.586911 3.196693 2.848731 5.509548 5.223571 3.428949 4.383248 2.532589 3.077837 0.000000 6.801363 6.776392 7.426516 7.773080 5.368107 3.427846 4.493515 4.005490 5.526848 4.204274 4.232922 2.150534 1.093107 6.969562 7.651728 5.905363 8.637751 4.698101 3.980678 6.206120 6.142742 3.966599 4.487442 2.492288 2.488891 1.771504 0.000000 5.910788 5.802115 6.771554 6.566493 4.404829 2.775530 4.280326 4.730104 4.325943 3.011941 3.625744 2.174496 1.092267 5.722727 7.167187 4.470905 7.982838 3.458896 4.276792 5.156971 4.723550 2.435872 3.450184 3.081113 2.518873 1.773045 1.771075 0.000000 2.347280 3.974365 5.079137 4.295437 4.731535 6.059852 5.274408 6.814653 5.507331 6.022936 5.230785 6.909952 6.462157 1.092744 6.486235 2.171761 7.212614 2.844275 6.027557 6.422562 5.115419 5.603904 7.081085 7.381009 7.771169 5.728047 7.396330 6.242349 0.000000 2.426966 3.116824 4.425132 2.873096 4.074740 5.805383 5.338972 7.358499 4.598120 5.466758 4.997909 6.935369 6.801128 1.089840 5.754588 2.178008 6.147345 3.516528 6.375802 5.374273 4.004544 5.190046 6.445200 7.487241 7.663136 6.275818 7.842462 6.498930 1.767298 0.000000 4.697944 3.535581 2.022852 4.407449 4.049803 5.375591 3.866946 5.500980 5.106893 6.035534 4.286413 6.409516 7.386257 6.312010 1.088651 6.887097 2.168278 7.161794 4.681162 4.865474 5.744583 6.831240 6.604942 6.095669 7.057031 7.042509 8.210155 7.898744 7.020685 6.444145 0.000000 4.462198 2.937178 2.089803 3.889659 2.706149 3.727623 2.782323 4.708162 3.607329 4.376783 2.823532 4.812479 5.919069 5.816848 1.090850 6.007423 2.171928 6.181125 3.732605 3.346090 4.427638 5.256911 4.874602 4.604977 5.368851 5.753616 6.757275 6.387614 6.664992 6.045829 1.771690 0.000000 3.800192 4.440376 5.948226 4.417001 4.477330 5.340086 5.611018 7.270878 4.596525 4.815473 5.027966 6.137294 5.596304 2.109850 7.100885 1.096286 7.599425 2.159168 6.405432 5.610726 3.964413 4.086214 5.729822 6.916466 6.747439 5.210450 6.536279 4.996752 2.457227 2.450485 7.902421 7.031347 0.000000 3.162652 3.066116 4.623653 3.142769 2.803038 3.831203 4.296375 6.269293 2.863551 3.254387 3.502723 4.866309 4.708508 2.158854 5.596245 1.092478 6.053571 2.162179 5.262597 3.885622 2.332628 2.764154 4.217286 5.631253 5.449150 4.456915 5.761603 4.234360 3.069893 2.483771 6.483858 5.438637 1.747802 0.000000 3.628842 4.918926 6.060168 5.608207 4.756467 5.030500 4.741876 5.633868 5.375993 5.173000 4.640519 5.369598 4.453121 2.828555 7.206304 2.174027 8.143565 1.094775 5.073555 6.444922 5.231499 4.494364 6.170467 5.918291 6.211622 3.699164 5.211810 4.175297 2.659792 3.829543 7.791882 6.972378 2.518413 3.075467 0.000000 2.957324 3.722242 4.760659 4.673946 3.215971 3.358835 3.049452 4.234335 3.984857 3.744038 2.893700 3.821697 3.235278 2.878064 5.719239 2.180290 6.716946 1.091882 3.492406 5.004015 4.129276 3.320552 4.780260 4.315315 4.741171 2.492571 4.168578 3.196169 3.249850 3.865389 6.338360 5.347214 3.077961 2.532936 1.766366 0.000000 4.338698 4.895600 6.187506 5.458689 4.191664 3.969711 4.553100 5.602565 4.384875 3.844440 4.026887 4.243157 3.323630 3.510737 7.092730 2.168136 7.883357 1.092709 4.944603 5.467078 4.264942 2.979428 4.722151 5.031698 4.888195 2.960767 4.148254 2.727649 3.824818 4.331834 7.840143 6.672875 2.489973 2.494044 1.770660 1.764478 0.000000 6.154135 4.326699 3.406336 4.512435 4.517267 5.786635 5.276246 7.176752 4.889265 5.990908 5.094510 6.968405 8.189895 7.344868 2.129983 7.689183 1.093793 8.217678 6.243283 4.167870 5.458816 6.939461 6.232607 6.842864 7.289347 8.143929 9.042131 8.524700 8.259284 7.223612 2.475163 2.516951 8.582643 6.981682 9.051364 7.541300 8.704880 0.000000 5.261789 3.598759 2.712462 3.516276 4.431364 6.239081 5.445480 7.573191 4.969405 6.313357 5.313254 7.563662 8.559634 6.390091 2.159542 7.016067 1.092281 7.770420 6.564139 4.486656 5.251021 7.083891 6.775109 7.560232 8.036279 8.351321 9.516638 8.790193 7.241687 6.100793 2.527579 3.077413 7.837930 6.425911 8.506336 7.222739 8.408551 1.774252 0.000000 5.129827 3.095213 2.818635 2.943905 3.301437 4.906679 4.759753 7.023877 3.454952 4.779415 4.249807 6.273595 7.351424 5.989598 2.168515 6.234743 1.092503 6.943477 5.936733 2.792762 3.828818 5.619881 5.114021 6.414369 6.600361 7.325293 8.309285 7.490417 6.984489 5.774230 3.080693 2.505585 7.042021 5.446980 7.831260 6.428476 7.392639 1.770147 1.779037 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:1.3163,1.6447,-1.4108;1.7124,.1921,.0412;2.2761,-.9653,-.9062;2.5946,.644,1.1629;.2734,-.3893,.7393;-1.8449,-1.0403,.9784;-.8173,-1.0299,-1.2154;-2.6154,-1.5991,-2.807;.0429,-.408,2.2063;-1.4813,-.4505,2.2789;-.8601,-.8367,.084;-3.2578,-1.2695,.6552;-4.0034,.0053,.2675;1.0393,3.1306,-.3211;2.2641,-2.3964,-.554;-.1925,3.0812,.5811;3.208,-2.7158,.5848;-1.5147,2.8493,-.1478;-1.8216,-1.3333,-1.9871;.4994,-1.3036,2.632;.4633,.4745,2.68;-1.9157,.5491,2.367;-1.8443,-1.076,3.0927;-3.3158,-2.0152,-.1362;-3.7023,-1.7178,1.5451;-3.5766,.4548,-.6313;-5.0503,-.2371,.067;-3.9706,.7419,1.0734;.9524,3.9361,-1.0544;1.9505,3.2925,.2544;2.5663,-2.8833,-1.4796;1.2365,-2.6829,-.3261;-.2222,4.0458,1.1011;-.0537,2.3251,1.3574;-1.6845,3.6216,-.9049;-1.532,1.8803,-.6507;-2.3506,2.8743,.5556;3.2342,-3.8009,.72;4.2197,-2.3696,.3619;2.8754,-2.2643,1.5224; 0.3823949 0.2898782 0.2404919 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= 9.15D-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 -1541.22780290019 -1541.22780290 1 1.536648109762e+03 -7.556684624503e+03 2.513219461062e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 840000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 1.95D+02 5.60D+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= 3.81D+01 1.15D+00. 120 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.67D-01 8.74D-02. 120 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.95D-03 6.09D-03. 120 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 8.08D-06 1.65D-04. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.32D-08 7.12D-06. 27 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.69D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.09D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 730 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.780 8.398 274.245 21.384 12.366 311.746 295.370 10.997 273.062 26.077 11.914 329.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27965.600S 2024-09-20T17:57:41.000 -88.86068 -77.19481 -19.16468 -19.10484 -14.36492 -14.36375 -14.33006 -14.29370 -10.31916 -10.23613 -10.23370 -10.21971 -10.21514 -10.20996 -10.20561 -10.16948 -10.16113 -10.15818 -10.15170 -7.94756 -6.67679 -5.91121 -5.90759 -5.90154 -4.83936 -4.83809 -4.83742 -1.07669 -1.04311 -0.99564 -0.95171 -0.92213 -0.88453 -0.81577 -0.78213 -0.77043 -0.76255 -0.74377 -0.68695 -0.67204 -0.65651 -0.64525 -0.63783 -0.59902 -0.58136 -0.54105 -0.52466 -0.50721 -0.48995 -0.48228 -0.47158 -0.46333 -0.46213 -0.45258 -0.44827 -0.43544 -0.43244 -0.42350 -0.41808 -0.40457 -0.39623 -0.39276 -0.39180 -0.38378 -0.38212 -0.37780 -0.37242 -0.36956 -0.35825 -0.35344 -0.35240 -0.34945 -0.34105 -0.33846 -0.32883 -0.31516 -0.30763 -0.28235 -0.27022 -0.25842 -0.24745 -0.02990 -0.00390 0.00095 0.00890 0.01374 0.01637 0.01888 0.02908 0.03200 0.03423 0.03754 0.04015 0.04298 0.04998 0.05435 0.05809 0.06013 0.06387 0.06579 0.07040 0.07170 0.07866 0.08160 0.08405 0.08767 0.08950 0.09328 0.09776 0.09823 0.09963 0.10331 0.10822 0.11052 0.11400 0.11952 0.12087 0.12478 0.12595 0.13050 0.13222 0.13579 0.14167 0.14395 0.14799 0.14965 0.15209 0.15685 0.15892 0.16130 0.16546 0.16918 0.17090 0.17555 0.17692 0.18021 0.18452 0.18593 0.19025 0.19294 0.19675 0.19904 0.20229 0.20394 0.20802 0.21117 0.21245 0.21647 0.22208 0.22295 0.22460 0.23308 0.23455 0.23619 0.23888 0.24245 0.24718 0.24933 0.25614 0.25675 0.26162 0.26240 0.26415 0.26923 0.27148 0.27482 0.27865 0.28490 0.28773 0.29434 0.29849 0.30216 0.30526 0.30885 0.31355 0.31562 0.32003 0.32802 0.33203 0.33434 0.33908 0.34177 0.34414 0.34787 0.35054 0.35541 0.36271 0.36326 0.36831 0.36944 0.37239 0.38038 0.38608 0.39090 0.39304 0.39675 0.40700 0.41826 0.42666 0.43550 0.43916 0.44451 0.44839 0.45843 0.46474 0.47357 0.47728 0.48791 0.49442 0.51065 0.51713 0.52630 0.53328 0.54450 0.54911 0.55513 0.56923 0.57246 0.58167 0.58461 0.59821 0.60350 0.61349 0.61884 0.62366 0.62756 0.63328 0.63858 0.64275 0.64595 0.65847 0.66445 0.66676 0.67931 0.68167 0.68899 0.69191 0.69496 0.70078 0.70186 0.71048 0.71315 0.71857 0.72416 0.72748 0.73334 0.74600 0.74840 0.74991 0.75984 0.76219 0.76678 0.77135 0.77677 0.78417 0.79268 0.79824 0.80621 0.81403 0.81744 0.82724 0.83198 0.83574 0.85217 0.86577 0.86914 0.88754 0.90457 0.90715 0.91907 0.92426 0.92944 0.93174 0.94540 0.94967 0.95362 0.96087 0.98188 0.98666 0.99891 1.01248 1.02321 1.03264 1.03509 1.03779 1.06203 1.06545 1.08027 1.08227 1.08953 1.10592 1.12056 1.13174 1.13596 1.14920 1.15941 1.16815 1.18750 1.18972 1.19405 1.21040 1.22749 1.23171 1.23808 1.25350 1.26401 1.27682 1.29760 1.30792 1.31572 1.32866 1.34646 1.35697 1.36969 1.38007 1.39256 1.39664 1.40906 1.42789 1.44192 1.45604 1.46441 1.47247 1.49026 1.49804 1.50697 1.51696 1.52692 1.53775 1.55043 1.55668 1.55938 1.56855 1.57585 1.58523 1.58842 1.59285 1.60025 1.60752 1.61105 1.62104 1.62262 1.63146 1.63867 1.65616 1.65714 1.66234 1.67007 1.67294 1.67709 1.68475 1.69086 1.69904 1.70677 1.70854 1.71944 1.73225 1.73947 1.75146 1.75599 1.76227 1.76980 1.78115 1.79108 1.79965 1.80236 1.80766 1.81562 1.82309 1.83438 1.84562 1.84711 1.85934 1.87264 1.89499 1.90969 1.92219 1.93332 1.94850 1.96815 1.97847 1.99067 1.99727 2.02191 2.03404 2.03945 2.04419 2.06358 2.07591 2.08626 2.09718 2.10317 2.11507 2.12646 2.13398 2.14457 2.15198 2.16998 2.17252 2.18908 2.19901 2.21218 2.23372 2.24942 2.26074 2.28971 2.29886 2.30251 2.31536 2.32402 2.33330 2.34195 2.36026 2.37385 2.38651 2.39467 2.46445 2.47251 2.48558 2.49323 2.49937 2.50678 2.51076 2.51259 2.52796 2.53104 2.53649 2.54419 2.55771 2.56800 2.57858 2.59024 2.59744 2.60753 2.61151 2.61865 2.63474 2.64381 2.64718 2.66431 2.67138 2.67943 2.67989 2.68609 2.69806 2.70496 2.71877 2.73138 2.75202 2.75998 2.77149 2.78120 2.79345 2.80718 2.81593 2.82442 2.84259 2.85078 2.85656 2.86114 2.86743 2.87560 2.89010 2.89995 2.91207 2.91860 2.93205 2.93736 2.95221 2.96912 2.97944 2.98854 3.00005 3.00304 3.01930 3.03121 3.05434 3.06702 3.08139 3.10340 3.11164 3.13844 3.20464 3.23291 3.26212 3.29119 3.30424 3.33952 3.35324 3.37260 3.45546 3.54273 3.56027 3.59202 3.60981 3.67688 3.73821 3.75555 3.77673 3.81314 3.82033 3.82309 3.83124 3.83858 3.84661 3.84926 3.85239 3.85684 3.91002 3.95983 3.98334 4.05590 4.05880 4.06863 4.08250 4.11256 4.20905 4.23062 4.25464 4.30504 4.37143 4.53446 4.64515 4.71495 4.92357 5.07975 5.09530 5.10931 5.13251 5.15702 5.21124 5.25945 5.44184 7.31162 8.00286 14.03335 14.05726 14.12471 17.39212 17.47847 17.51362 23.84528 23.86254 23.86533 23.87660 23.90635 23.91476 23.94466 23.98436 24.00069 24.01563 24.44901 35.48646 35.63031 35.69252 35.93605 49.92218 49.96032 163.43828 189.20366 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 0.188720 0.062842 -0.174227 -0.245651 -0.029487 0.058940 0.044560 -0.510857 -0.106596 -0.353908 -0.341234 -0.247132 -0.412444 -0.695886 -0.151910 -0.011272 -0.466129 -0.582994 0.037795 0.228802 0.220563 0.208944 0.205341 0.189488 0.187957 0.167502 0.168698 0.158386 0.227405 0.252407 0.193966 0.209390 0.166321 0.164461 0.157540 0.150451 0.163377 0.172312 0.171347 0.172211 -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 0.188720 0.062842 -0.174227 -0.245651 -0.029487 0.058940 0.044560 -0.510857 0.342769 0.060377 -0.341234 0.130313 0.082142 -0.216074 0.251447 0.319509 0.049741 -0.111626 0.037795 0.00000 -1.12101645e+00 2.59717356e-01 4.32187026e+00 2.97779826e+02 8.39811735e+00 2.74244788e+02 2.13841313e+01 1.23662259e+01 3.11745822e+02 -9.3302 -7.7738 -0.0013 -0.0009 0.0025 12.9112 18.1651 21.6069 40.0949 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 17.3111 19.7647 40.0208 55.6722 69.5530 84.4207 92.1936 94.0187 102.3909 122.6582 149.7336 165.5993 175.4250 178.5045 194.2511 203.5783 231.3674 241.4398 251.5369 265.1227 275.9245 297.3616 307.9058 334.3156 348.8147 386.3034 407.9361 432.3931 447.4582 469.0847 523.0213 549.6896 564.9384 598.9472 612.2070 647.5345 715.0379 722.8677 746.7575 785.3751 803.5597 814.1167 831.4627 849.9228 893.7608 921.8016 942.1016 990.7691 999.3993 1009.7270 1038.5952 1050.6127 1072.2931 1074.4738 1099.0015 1106.7172 1109.3343 1123.5013 1170.4040 1177.5071 1177.8658 1217.7476 1240.7293 1241.9729 1255.2988 1274.3109 1281.9894 1308.3208 1312.7530 1328.5941 1358.6836 1378.0011 1387.1643 1392.9454 1404.0943 1411.0135 1411.6240 1413.5701 1449.8740 1467.9539 1471.0010 1473.9723 1474.6721 1476.3667 1479.4903 1480.7851 1497.4299 1502.9935 1503.9487 1512.8675 1521.7450 1634.9822 2204.5522 3024.3915 3028.2417 3034.2158 3036.0722 3052.0092 3064.3528 3068.4786 3078.6616 3079.4054 3081.7707 3096.2591 3101.9647 3103.2643 3104.4601 3108.0880 3109.0809 3125.3158 3128.0033 3133.3126 3142.4694 3155.6755 4.9705 2.6563 4.5995 4.3180 3.7885 3.5745 3.5857 3.2397 5.4656 3.3634 3.5729 3.8416 2.1995 2.9481 3.3888 2.1838 1.4169 2.0413 1.4650 3.1441 3.1565 8.1398 2.4283 3.0360 2.5114 3.8912 3.8714 3.9837 3.5038 5.4989 4.0182 8.8906 12.0783 10.1751 4.0023 3.7486 8.4158 5.7963 7.1176 1.3273 1.2230 1.1254 1.7609 1.7347 1.7026 3.1754 2.0375 3.0074 2.5970 3.4397 3.9145 1.6585 2.3442 1.9863 1.9485 1.7210 1.8886 1.6946 3.4114 2.0243 2.6385 2.6679 1.2116 1.2557 3.2092 1.2417 1.5884 1.6477 1.1198 1.1839 1.3689 1.3688 1.2777 1.2104 1.6280 1.2554 1.2533 1.2764 1.0912 1.6022 1.0472 1.0539 1.0817 1.1766 1.0445 1.0643 1.0731 1.0840 1.0834 1.2243 1.2111 6.9994 12.5912 1.0535 1.0554 1.0351 1.0357 1.0665 1.0630 1.0674 1.0697 1.0885 1.0625 1.0952 1.1016 1.1023 1.1017 1.1013 1.0993 1.1054 1.1003 1.1035 1.1091 1.1016 0.0009 0.0006 0.0043 0.0079 0.0108 0.0150 0.0180 0.0169 0.0338 0.0298 0.0472 0.0621 0.0399 0.0553 0.0753 0.0533 0.0447 0.0701 0.0546 0.1302 0.1416 0.4241 0.1356 0.1999 0.1800 0.3421 0.3796 0.4388 0.4133 0.7129 0.6476 1.5828 2.2712 2.1506 0.8838 0.9261 2.5352 1.7845 2.3385 0.4823 0.4653 0.4395 0.7173 0.7383 0.8013 1.5897 1.0655 1.7393 1.5282 2.0662 2.4878 1.0786 1.5881 1.3511 1.3866 1.2420 1.3694 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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:2.4518,.8702,.3826;1.4501,-.3332,-1.0045;1.2711,.7332,-2.1817;2.1436,-1.6148,-1.3463;-.1089,-.7386,-.4556;-2.1,-.6025,.5371;-.9019,1.4153,-.0647;-2.2252,3.286,.8516;-.594,-2.1402,-.3788;-1.7192,-2.0219,.6459;-1.076,.1168,.0418;-3.1885,-.0774,1.3694;-2.7785,.1604,2.8208;3.025,-.4284,1.5896;.226,.6485,-3.2174;1.9279,-1.1537,2.3667;.441,-.5183,-4.1566;.9874,-.2428,3.1534;-1.6559,2.343,.4519;-.9621,-2.4489,-1.3591;.198,-2.8117,-.0599;-1.3737,-2.2362,1.6609;-2.5688,-2.6606,.4102;-3.5644,.8366,.9121;-3.9927,-.8126,1.3138;-1.984,.9063,2.8898;-3.6419,.5245,3.3835;-2.4295,-.763,3.2883;3.6596,.1528,2.2631;3.6592,-1.1281,1.0455;.3078,1.604,-3.7327;-.7437,.6,-2.7202;2.446,-1.8317,3.055;1.3544,-1.7921,1.6906;1.5458,.3776,3.8618;.4294,.4249,2.4938;.263,-.8345,3.7185;-.2986,-.458,-4.9601;1.4385,-.4835,-4.6001;.3112,-1.4755,-3.6462; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 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:2.4518,.8702,.3826;1.4501,-.3332,-1.0045;1.2711,.7332,-2.1817;2.1436,-1.6148,-1.3463;-.1089,-.7386,-.4556;-2.1,-.6025,.5371;-.9019,1.4153,-.0647;-2.2252,3.286,.8516;-.594,-2.1402,-.3788;-1.7192,-2.0219,.6459;-1.076,.1168,.0418;-3.1885,-.0774,1.3694;-2.7785,.1604,2.8208;3.025,-.4284,1.5896;.226,.6485,-3.2174;1.9279,-1.1537,2.3667;.441,-.5183,-4.1566;.9874,-.2428,3.1534;-1.6559,2.343,.4519;-.9621,-2.4489,-1.3591;.198,-2.8117,-.0599;-1.3737,-2.2362,1.6609;-2.5688,-2.6606,.4102;-3.5644,.8366,.9121;-3.9927,-.8126,1.3138;-1.984,.9063,2.8898;-3.6419,.5245,3.3835;-2.4295,-.763,3.2883;3.6596,.1528,2.2631;3.6592,-1.1281,1.0455;.3078,1.604,-3.7327;-.7437,.6,-2.7202;2.446,-1.8317,3.055;1.3544,-1.7921,1.6906;1.5458,.3776,3.8618;.4294,.4249,2.4938;.263,-.8345,3.7185;-.2986,-.458,-4.9601;1.4385,-.4835,-4.6001;.3112,-1.4755,-3.6462; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Imicyafos CONF470 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 1965.6291608672 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 -0.0526533102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.091756 0.000000 2.826313 1.598397 0.000000 3.042870 1.496784 2.640502 0.000000 3.138095 1.701813 2.655198 2.575843 0.000000 4.786509 3.879671 4.532087 4.751814 2.228936 0.000000 3.426986 3.077690 3.109455 4.483195 2.328267 2.422589 0.000000 5.284899 5.481894 5.285953 6.923507 4.731247 3.903210 2.467842 0.000000 4.349534 2.799099 3.871067 2.950668 1.485129 2.339081 3.582567 5.798116 0.000000 5.082314 3.952187 4.952521 4.365274 2.335167 1.473605 3.603756 5.335930 1.526464 0.000000 3.623353 2.770973 3.291285 3.910385 1.383599 1.345822 1.314408 3.467012 2.345903 2.313589 0.000000 5.803769 5.216982 5.758007 6.178153 3.640232 1.467412 3.084308 3.536711 3.747356 2.542324 2.502543 0.000000 5.814105 5.723379 6.461532 6.688997 4.320776 2.501502 3.663615 3.735397 4.505777 3.258000 3.259293 1.526815 0.000000 1.863317 3.036328 4.318383 3.286987 3.755095 5.234847 4.642936 6.473530 4.461204 5.092861 4.417185 6.227307 5.961800 0.000000 4.238290 2.712731 1.473839 3.507240 3.108691 4.590356 3.435076 5.433358 4.062832 5.083288 3.549686 5.764025 6.761993 5.665876 0.000000 2.882204 3.502383 4.967830 3.747749 3.505143 4.458102 4.529778 6.265339 3.856285 4.125031 4.005320 5.322606 4.907422 1.527599 6.109545 0.000000 5.155066 3.314781 2.481039 3.463905 3.748086 5.337957 4.720737 6.830992 4.239435 5.476366 4.508953 6.625941 7.714166 6.301120 1.513144 6.720663 0.000000 3.325765 4.184618 5.431059 4.844304 3.804301 4.062783 4.083476 5.298228 4.310211 4.096152 3.750879 4.543990 3.801940 2.575278 6.477795 1.527534 7.335563 0.000000 4.364285 4.350895 4.253764 5.773571 3.565534 2.980014 1.302337 1.171774 4.681535 4.369673 2.336761 3.008114 3.411065 5.557555 4.458347 5.360669 5.815663 4.579439 0.000000 5.069921 3.228102 3.973647 3.215755 2.114129 2.880932 4.075718 6.274741 1.091665 2.185316 2.925520 4.245685 5.251602 5.354859 3.802506 4.889887 3.677193 5.388009 5.169543 0.000000 4.339526 2.933133 4.268509 2.621602 2.132773 3.243132 4.367798 6.624603 1.086293 2.190358 3.195302 4.581263 5.098179 4.048844 4.684443 3.410261 4.701228 4.189076 5.501869 1.779142 0.000000 5.090934 4.324331 5.529735 4.669153 2.884806 2.111757 4.066173 5.645791 2.185829 1.093448 2.871755 2.835323 3.010374 4.756232 5.888876 3.545442 6.331470 3.431600 4.744538 3.055385 2.400585 0.000000 6.137856 4.854891 5.742895 5.136736 3.239573 2.114639 4.429105 5.972849 2.189387 1.088767 3.174633 2.824352 3.716547 6.137178 5.649847 5.130207 5.873987 5.100768 5.086379 2.399365 2.810582 1.781256 0.000000 6.039561 5.494296 5.741477 6.609965 4.036399 2.087201 2.894504 2.792279 4.399018 3.412765 2.732755 1.088959 2.172104 6.743937 5.608531 6.020206 6.600784 5.187264 2.474587 4.767146 5.330247 3.847400 3.670636 0.000000 6.725351 5.935384 6.505068 6.736062 4.268527 2.056713 4.051784 4.487344 4.022323 2.660393 3.315001 1.091082 2.166098 7.033687 6.361172 6.023174 7.047656 5.339506 4.020129 4.359732 4.842141 3.001121 2.501838 1.750609 0.000000 5.095457 5.338081 6.028734 6.429447 4.172912 2.797330 3.187348 3.142575 4.679423 3.698563 3.091756 2.174850 1.091889 5.344385 6.499907 4.451967 7.586911 3.196693 2.848731 5.509548 5.223571 3.428949 4.383248 2.532589 3.077837 0.000000 6.801363 6.776392 7.426516 7.773080 5.368107 3.427846 4.493515 4.005490 5.526848 4.204274 4.232922 2.150534 1.093107 6.969562 7.651728 5.905363 8.637751 4.698101 3.980678 6.206120 6.142742 3.966599 4.487442 2.492288 2.488891 1.771504 0.000000 5.910788 5.802115 6.771554 6.566493 4.404829 2.775530 4.280326 4.730104 4.325943 3.011941 3.625744 2.174496 1.092267 5.722727 7.167187 4.470905 7.982838 3.458896 4.276792 5.156971 4.723550 2.435872 3.450184 3.081113 2.518873 1.773045 1.771075 0.000000 2.347280 3.974365 5.079137 4.295437 4.731535 6.059852 5.274408 6.814653 5.507331 6.022936 5.230785 6.909952 6.462157 1.092744 6.486235 2.171761 7.212614 2.844275 6.027557 6.422562 5.115419 5.603904 7.081085 7.381009 7.771169 5.728047 7.396330 6.242349 0.000000 2.426966 3.116824 4.425132 2.873096 4.074740 5.805383 5.338972 7.358499 4.598120 5.466758 4.997909 6.935369 6.801128 1.089840 5.754588 2.178008 6.147345 3.516528 6.375802 5.374273 4.004544 5.190046 6.445200 7.487241 7.663136 6.275818 7.842462 6.498930 1.767298 0.000000 4.697944 3.535581 2.022852 4.407449 4.049803 5.375591 3.866946 5.500980 5.106893 6.035534 4.286413 6.409516 7.386257 6.312010 1.088651 6.887097 2.168278 7.161794 4.681162 4.865474 5.744583 6.831240 6.604942 6.095669 7.057031 7.042509 8.210155 7.898744 7.020685 6.444145 0.000000 4.462198 2.937178 2.089803 3.889659 2.706149 3.727623 2.782323 4.708162 3.607329 4.376783 2.823532 4.812479 5.919069 5.816848 1.090850 6.007423 2.171928 6.181125 3.732605 3.346090 4.427638 5.256911 4.874602 4.604977 5.368851 5.753616 6.757275 6.387614 6.664992 6.045829 1.771690 0.000000 3.800192 4.440376 5.948226 4.417001 4.477330 5.340086 5.611018 7.270878 4.596525 4.815473 5.027966 6.137294 5.596304 2.109850 7.100885 1.096286 7.599425 2.159168 6.405432 5.610726 3.964413 4.086214 5.729822 6.916466 6.747439 5.210450 6.536279 4.996752 2.457227 2.450485 7.902421 7.031347 0.000000 3.162652 3.066116 4.623653 3.142769 2.803038 3.831203 4.296375 6.269293 2.863551 3.254387 3.502723 4.866309 4.708508 2.158854 5.596245 1.092478 6.053571 2.162179 5.262597 3.885622 2.332628 2.764154 4.217286 5.631253 5.449150 4.456915 5.761603 4.234360 3.069893 2.483771 6.483858 5.438637 1.747802 0.000000 3.628842 4.918926 6.060168 5.608207 4.756467 5.030500 4.741876 5.633868 5.375993 5.173000 4.640519 5.369598 4.453121 2.828555 7.206304 2.174027 8.143565 1.094775 5.073555 6.444922 5.231499 4.494364 6.170467 5.918291 6.211622 3.699164 5.211810 4.175297 2.659792 3.829543 7.791882 6.972378 2.518413 3.075467 0.000000 2.957324 3.722242 4.760659 4.673946 3.215971 3.358835 3.049452 4.234335 3.984857 3.744038 2.893700 3.821697 3.235278 2.878064 5.719239 2.180290 6.716946 1.091882 3.492406 5.004015 4.129276 3.320552 4.780260 4.315315 4.741171 2.492571 4.168578 3.196169 3.249850 3.865389 6.338360 5.347214 3.077961 2.532936 1.766366 0.000000 4.338698 4.895600 6.187506 5.458689 4.191664 3.969711 4.553100 5.602565 4.384875 3.844440 4.026887 4.243157 3.323630 3.510737 7.092730 2.168136 7.883357 1.092709 4.944603 5.467078 4.264942 2.979428 4.722151 5.031698 4.888195 2.960767 4.148254 2.727649 3.824818 4.331834 7.840143 6.672875 2.489973 2.494044 1.770660 1.764478 0.000000 6.154135 4.326699 3.406336 4.512435 4.517267 5.786635 5.276246 7.176752 4.889265 5.990908 5.094510 6.968405 8.189895 7.344868 2.129983 7.689183 1.093793 8.217678 6.243283 4.167870 5.458816 6.939461 6.232607 6.842864 7.289347 8.143929 9.042131 8.524700 8.259284 7.223612 2.475163 2.516951 8.582643 6.981682 9.051364 7.541300 8.704880 0.000000 5.261789 3.598759 2.712462 3.516276 4.431364 6.239081 5.445480 7.573191 4.969405 6.313357 5.313254 7.563662 8.559634 6.390091 2.159542 7.016067 1.092281 7.770420 6.564139 4.486656 5.251021 7.083891 6.775109 7.560232 8.036279 8.351321 9.516638 8.790193 7.241687 6.100793 2.527579 3.077413 7.837930 6.425911 8.506336 7.222739 8.408551 1.774252 0.000000 5.129827 3.095213 2.818635 2.943905 3.301437 4.906679 4.759753 7.023877 3.454952 4.779415 4.249807 6.273595 7.351424 5.989598 2.168515 6.234743 1.092503 6.943477 5.936733 2.792762 3.828818 5.619881 5.114021 6.414369 6.600361 7.325293 8.309285 7.490417 6.984489 5.774230 3.080693 2.505585 7.042021 5.446980 7.831260 6.428476 7.392639 1.770147 1.779037 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:1.3163,1.6447,-1.4108;1.7124,.1921,.0412;2.2761,-.9653,-.9062;2.5946,.644,1.1629;.2734,-.3893,.7393;-1.8449,-1.0403,.9784;-.8173,-1.0299,-1.2154;-2.6154,-1.5991,-2.807;.0429,-.408,2.2063;-1.4813,-.4505,2.2789;-.8601,-.8367,.084;-3.2578,-1.2695,.6552;-4.0034,.0053,.2675;1.0393,3.1306,-.3211;2.2641,-2.3964,-.554;-.1925,3.0812,.5811;3.208,-2.7158,.5848;-1.5147,2.8493,-.1478;-1.8216,-1.3333,-1.9871;.4994,-1.3036,2.632;.4633,.4745,2.68;-1.9157,.5491,2.367;-1.8443,-1.076,3.0927;-3.3158,-2.0152,-.1362;-3.7023,-1.7178,1.5451;-3.5766,.4548,-.6313;-5.0503,-.2371,.067;-3.9706,.7419,1.0734;.9524,3.9361,-1.0544;1.9505,3.2925,.2544;2.5663,-2.8833,-1.4796;1.2365,-2.6829,-.3261;-.2222,4.0458,1.1011;-.0537,2.3251,1.3574;-1.6845,3.6216,-.9049;-1.532,1.8803,-.6507;-2.3506,2.8743,.5556;3.2342,-3.8009,.72;4.2197,-2.3696,.3619;2.8754,-2.2643,1.5224; 0.3823949 0.2898782 0.2404919 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= 9.15D-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 -1541.22780290009 -1541.22780290 1 1.536648109240e+03 -7.556684623935e+03 2.513219461016e+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. PT277.700S 2024-09-20T17:58:17.000 -88.86068 -77.19481 -19.16468 -19.10484 -14.36492 -14.36375 -14.33006 -14.29370 -10.31916 -10.23613 -10.23370 -10.21971 -10.21514 -10.20996 -10.20561 -10.16948 -10.16113 -10.15818 -10.15170 -7.94756 -6.67679 -5.91121 -5.90759 -5.90154 -4.83936 -4.83809 -4.83742 -1.07669 -1.04311 -0.99564 -0.95171 -0.92213 -0.88453 -0.81577 -0.78213 -0.77043 -0.76255 -0.74377 -0.68695 -0.67204 -0.65651 -0.64525 -0.63783 -0.59902 -0.58136 -0.54105 -0.52466 -0.50721 -0.48995 -0.48228 -0.47158 -0.46333 -0.46213 -0.45258 -0.44827 -0.43544 -0.43244 -0.42350 -0.41808 -0.40457 -0.39623 -0.39276 -0.39180 -0.38378 -0.38212 -0.37780 -0.37242 -0.36956 -0.35825 -0.35344 -0.35240 -0.34945 -0.34105 -0.33846 -0.32883 -0.31516 -0.30763 -0.28235 -0.27022 -0.25842 -0.24745 -0.02990 -0.00390 0.00095 0.00890 0.01374 0.01637 0.01888 0.02908 0.03200 0.03423 0.03754 0.04015 0.04298 0.04998 0.05435 0.05809 0.06013 0.06387 0.06579 0.07040 0.07170 0.07866 0.08160 0.08405 0.08767 0.08950 0.09328 0.09776 0.09823 0.09963 0.10331 0.10822 0.11052 0.11400 0.11952 0.12087 0.12478 0.12595 0.13050 0.13222 0.13579 0.14167 0.14395 0.14799 0.14965 0.15209 0.15685 0.15892 0.16130 0.16546 0.16918 0.17090 0.17555 0.17692 0.18021 0.18452 0.18593 0.19025 0.19294 0.19675 0.19904 0.20229 0.20394 0.20802 0.21117 0.21245 0.21647 0.22208 0.22295 0.22460 0.23308 0.23455 0.23619 0.23888 0.24245 0.24718 0.24933 0.25614 0.25675 0.26162 0.26240 0.26415 0.26923 0.27148 0.27482 0.27865 0.28490 0.28773 0.29434 0.29849 0.30216 0.30526 0.30885 0.31355 0.31562 0.32003 0.32802 0.33203 0.33434 0.33908 0.34177 0.34414 0.34787 0.35054 0.35541 0.36271 0.36326 0.36831 0.36944 0.37239 0.38038 0.38608 0.39090 0.39304 0.39675 0.40700 0.41826 0.42666 0.43550 0.43916 0.44451 0.44839 0.45843 0.46474 0.47357 0.47728 0.48791 0.49442 0.51065 0.51713 0.52630 0.53328 0.54450 0.54911 0.55513 0.56923 0.57246 0.58167 0.58461 0.59821 0.60350 0.61349 0.61884 0.62366 0.62756 0.63328 0.63858 0.64275 0.64595 0.65847 0.66445 0.66676 0.67931 0.68167 0.68899 0.69191 0.69496 0.70078 0.70186 0.71048 0.71315 0.71857 0.72416 0.72748 0.73334 0.74600 0.74840 0.74991 0.75984 0.76219 0.76678 0.77135 0.77677 0.78417 0.79268 0.79824 0.80621 0.81403 0.81744 0.82724 0.83198 0.83574 0.85217 0.86577 0.86914 0.88754 0.90457 0.90715 0.91907 0.92426 0.92944 0.93174 0.94540 0.94967 0.95362 0.96087 0.98188 0.98666 0.99891 1.01248 1.02321 1.03264 1.03509 1.03779 1.06203 1.06545 1.08027 1.08227 1.08953 1.10592 1.12056 1.13174 1.13596 1.14920 1.15941 1.16815 1.18750 1.18972 1.19405 1.21040 1.22749 1.23171 1.23808 1.25350 1.26401 1.27682 1.29760 1.30792 1.31572 1.32866 1.34646 1.35697 1.36969 1.38007 1.39256 1.39664 1.40906 1.42789 1.44192 1.45604 1.46441 1.47247 1.49026 1.49804 1.50697 1.51696 1.52692 1.53775 1.55043 1.55668 1.55938 1.56855 1.57585 1.58523 1.58842 1.59285 1.60025 1.60752 1.61105 1.62104 1.62262 1.63146 1.63867 1.65616 1.65714 1.66234 1.67007 1.67294 1.67709 1.68475 1.69086 1.69904 1.70677 1.70854 1.71944 1.73225 1.73947 1.75146 1.75599 1.76227 1.76980 1.78115 1.79108 1.79965 1.80236 1.80766 1.81562 1.82309 1.83438 1.84562 1.84711 1.85934 1.87264 1.89499 1.90969 1.92219 1.93332 1.94850 1.96815 1.97847 1.99067 1.99727 2.02191 2.03404 2.03945 2.04419 2.06358 2.07591 2.08626 2.09718 2.10317 2.11507 2.12646 2.13398 2.14457 2.15198 2.16998 2.17252 2.18908 2.19901 2.21218 2.23372 2.24942 2.26074 2.28971 2.29886 2.30251 2.31536 2.32402 2.33330 2.34195 2.36026 2.37385 2.38651 2.39467 2.46445 2.47251 2.48558 2.49323 2.49937 2.50678 2.51076 2.51259 2.52796 2.53104 2.53649 2.54419 2.55771 2.56800 2.57858 2.59024 2.59744 2.60753 2.61151 2.61865 2.63474 2.64381 2.64718 2.66431 2.67138 2.67943 2.67989 2.68609 2.69806 2.70496 2.71877 2.73138 2.75202 2.75998 2.77149 2.78120 2.79345 2.80718 2.81593 2.82442 2.84259 2.85078 2.85656 2.86114 2.86743 2.87560 2.89010 2.89995 2.91207 2.91860 2.93205 2.93736 2.95221 2.96912 2.97944 2.98854 3.00005 3.00304 3.01930 3.03121 3.05434 3.06702 3.08139 3.10340 3.11164 3.13844 3.20464 3.23291 3.26212 3.29119 3.30424 3.33952 3.35324 3.37260 3.45546 3.54273 3.56027 3.59202 3.60981 3.67688 3.73821 3.75555 3.77673 3.81314 3.82033 3.82309 3.83124 3.83858 3.84661 3.84926 3.85239 3.85684 3.91002 3.95983 3.98334 4.05590 4.05880 4.06863 4.08250 4.11256 4.20905 4.23062 4.25464 4.30504 4.37143 4.53446 4.64515 4.71495 4.92357 5.07975 5.09530 5.10931 5.13251 5.15702 5.21124 5.25945 5.44184 7.31162 8.00286 14.03335 14.05726 14.12471 17.39212 17.47847 17.51362 23.84528 23.86254 23.86533 23.87660 23.90635 23.91476 23.94466 23.98436 24.00069 24.01563 24.44901 35.48646 35.63031 35.69252 35.93605 49.92218 49.96032 163.43828 189.20366 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 0.188720 0.062842 -0.174226 -0.245651 -0.029487 0.058940 0.044560 -0.510857 -0.106596 -0.353908 -0.341234 -0.247132 -0.412444 -0.695886 -0.151910 -0.011272 -0.466129 -0.582994 0.037796 0.228802 0.220563 0.208944 0.205341 0.189488 0.187957 0.167502 0.168698 0.158386 0.227405 0.252407 0.193966 0.209390 0.166321 0.164461 0.157540 0.150451 0.163377 0.172312 0.171347 0.172211 -0.00000 -2.8493 0.6601 10.9851 11.3678 -145.0056 -113.5510 -146.5291 -15.5224 -28.9066 -14.5148 -9.9771 21.4776 -11.5005 -15.5224 -28.9066 -14.5148 -22.8500 24.5374 110.4393 44.8416 -18.8152 59.3166 36.3063 24.2343 21.5173 31.3025 -3611.0238 -2243.9475 -1583.8491 -124.6864 -282.2825 -77.4953 -59.9169 -253.5249 -138.6882 -976.1856 -1016.7654 -691.5402 -111.0102 -83.8285 -109.8066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Imicyafos CONF470 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.2278029 RMSD=1.936e-09 Dipole=-1.5308741,-4.1331537,0.7590523 Quadrupole=1.575826,-17.0288026,15.4529766,20.3591731,10.3523108,-10.759906 PG=C01 [X(C11H21N4O2P1S1)] 0 2.4517668293 0.8701554764 0.3825902981 0 1.4500786223 -0.3331609814 -1.004527001 0 1.2711093122 0.7332417495 -2.1816537775 0 2.1435981357 -1.6147877831 -1.3463253723 0 -0.1089114472 -0.7385843607 -0.4555751401 0 -2.0999501572 -0.6024858059 0.5370969808 0 -0.9018886546 1.4152983623 -0.0646769097 0 -2.225176936 3.2860168518 0.8515994681 0 -0.5939943037 -2.1401601706 -0.3788473895 0 -1.719170146 -2.0218815891 0.6458869368 0 -1.0759866895 0.1168290762 0.0417973698 0 -3.1884645331 -0.0773617357 1.3693698477 0 -2.7784710327 0.1604037844 2.8207612001 0 3.0250351077 -0.4284344313 1.5896440914 0 0.2260013881 0.6485337296 -3.2174030601 0 1.9278804801 -1.1536992873 2.3666908214 0 0.4409875791 -0.5182521708 -4.1565500358 0 0.9873652068 -0.2427629562 3.1534477381 0 -1.655887998 2.3430257802 0.451935258 0 -0.9620607424 -2.4489349394 -1.3591110874 0 0.198026642 -2.8117367932 -0.0599115995 0 -1.3736741846 -2.2361995132 1.6609381285 0 -2.5688352621 -2.6605770129 0.4101923703 0 -3.5644448372 0.8366247895 0.9120955245 0 -3.9927367275 -0.8125617867 1.3138176421 0 -1.9840158026 0.9062547045 2.8898217834 0 -3.641944513 0.5245026982 3.3835476267 0 -2.4295228198 -0.7630023518 3.2883116409 0 3.6595760437 0.1528411897 2.2631172614 0 3.6591981115 -1.1280572932 1.0454790949 0 0.3077980572 1.604017961 -3.7326890576 0 -0.7437191783 0.6000264433 -2.7201682152 0 2.446033373 -1.8316609184 3.0549696196 0 1.3544020146 -1.7920510618 1.6905715265 0 1.5457940529 0.3776251115 3.8618321092 0 0.429362586 0.4248892601 2.493841866 0 0.2630483457 -0.8344972411 3.7184510508 0 -0.2986202041 -0.4580399214 -4.9601286689 0 1.4385384288 -0.4834770365 -4.6001269252 0 0.3111736976 -1.4754589594 -3.6461915035 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 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:2.4518,.8702,.3826;1.4501,-.3332,-1.0045;1.2711,.7332,-2.1817;2.1436,-1.6148,-1.3463;-.1089,-.7386,-.4556;-2.1,-.6025,.5371;-.9019,1.4153,-.0647;-2.2252,3.286,.8516;-.594,-2.1402,-.3788;-1.7192,-2.0219,.6459;-1.076,.1168,.0418;-3.1885,-.0774,1.3694;-2.7785,.1604,2.8208;3.025,-.4284,1.5896;.226,.6485,-3.2174;1.9279,-1.1537,2.3667;.441,-.5183,-4.1566;.9874,-.2428,3.1534;-1.6559,2.343,.4519;-.9621,-2.4489,-1.3591;.198,-2.8117,-.0599;-1.3737,-2.2362,1.6609;-2.5688,-2.6606,.4102;-3.5644,.8366,.9121;-3.9927,-.8126,1.3138;-1.984,.9063,2.8898;-3.6419,.5245,3.3835;-2.4295,-.763,3.2883;3.6596,.1528,2.2631;3.6592,-1.1281,1.0455;.3078,1.604,-3.7327;-.7437,.6,-2.7202;2.446,-1.8317,3.055;1.3544,-1.7921,1.6906;1.5458,.3776,3.8618;.4294,.4249,2.4938;.263,-.8345,3.7185;-.2986,-.458,-4.9601;1.4385,-.4835,-4.6001;.3112,-1.4755,-3.6462; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Imicyafos CONF470 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 1965.6291608672 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 -0.0526533102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.091756 0.000000 2.826313 1.598397 0.000000 3.042870 1.496784 2.640502 0.000000 3.138095 1.701813 2.655198 2.575843 0.000000 4.786509 3.879671 4.532087 4.751814 2.228936 0.000000 3.426986 3.077690 3.109455 4.483195 2.328267 2.422589 0.000000 5.284899 5.481894 5.285953 6.923507 4.731247 3.903210 2.467842 0.000000 4.349534 2.799099 3.871067 2.950668 1.485129 2.339081 3.582567 5.798116 0.000000 5.082314 3.952187 4.952521 4.365274 2.335167 1.473605 3.603756 5.335930 1.526464 0.000000 3.623353 2.770973 3.291285 3.910385 1.383599 1.345822 1.314408 3.467012 2.345903 2.313589 0.000000 5.803769 5.216982 5.758007 6.178153 3.640232 1.467412 3.084308 3.536711 3.747356 2.542324 2.502543 0.000000 5.814105 5.723379 6.461532 6.688997 4.320776 2.501502 3.663615 3.735397 4.505777 3.258000 3.259293 1.526815 0.000000 1.863317 3.036328 4.318383 3.286987 3.755095 5.234847 4.642936 6.473530 4.461204 5.092861 4.417185 6.227307 5.961800 0.000000 4.238290 2.712731 1.473839 3.507240 3.108691 4.590356 3.435076 5.433358 4.062832 5.083288 3.549686 5.764025 6.761993 5.665876 0.000000 2.882204 3.502383 4.967830 3.747749 3.505143 4.458102 4.529778 6.265339 3.856285 4.125031 4.005320 5.322606 4.907422 1.527599 6.109545 0.000000 5.155066 3.314781 2.481039 3.463905 3.748086 5.337957 4.720737 6.830992 4.239435 5.476366 4.508953 6.625941 7.714166 6.301120 1.513144 6.720663 0.000000 3.325765 4.184618 5.431059 4.844304 3.804301 4.062783 4.083476 5.298228 4.310211 4.096152 3.750879 4.543990 3.801940 2.575278 6.477795 1.527534 7.335563 0.000000 4.364285 4.350895 4.253764 5.773571 3.565534 2.980014 1.302337 1.171774 4.681535 4.369673 2.336761 3.008114 3.411065 5.557555 4.458347 5.360669 5.815663 4.579439 0.000000 5.069921 3.228102 3.973647 3.215755 2.114129 2.880932 4.075718 6.274741 1.091665 2.185316 2.925520 4.245685 5.251602 5.354859 3.802506 4.889887 3.677193 5.388009 5.169543 0.000000 4.339526 2.933133 4.268509 2.621602 2.132773 3.243132 4.367798 6.624603 1.086293 2.190358 3.195302 4.581263 5.098179 4.048844 4.684443 3.410261 4.701228 4.189076 5.501869 1.779142 0.000000 5.090934 4.324331 5.529735 4.669153 2.884806 2.111757 4.066173 5.645791 2.185829 1.093448 2.871755 2.835323 3.010374 4.756232 5.888876 3.545442 6.331470 3.431600 4.744538 3.055385 2.400585 0.000000 6.137856 4.854891 5.742895 5.136736 3.239573 2.114639 4.429105 5.972849 2.189387 1.088767 3.174633 2.824352 3.716547 6.137178 5.649847 5.130207 5.873987 5.100768 5.086379 2.399365 2.810582 1.781256 0.000000 6.039561 5.494296 5.741477 6.609965 4.036399 2.087201 2.894504 2.792279 4.399018 3.412765 2.732755 1.088959 2.172104 6.743937 5.608531 6.020206 6.600784 5.187264 2.474587 4.767146 5.330247 3.847400 3.670636 0.000000 6.725351 5.935384 6.505068 6.736062 4.268527 2.056713 4.051784 4.487344 4.022323 2.660393 3.315001 1.091082 2.166098 7.033687 6.361172 6.023174 7.047656 5.339506 4.020129 4.359732 4.842141 3.001121 2.501838 1.750609 0.000000 5.095457 5.338081 6.028734 6.429447 4.172912 2.797330 3.187348 3.142575 4.679423 3.698563 3.091756 2.174850 1.091889 5.344385 6.499907 4.451967 7.586911 3.196693 2.848731 5.509548 5.223571 3.428949 4.383248 2.532589 3.077837 0.000000 6.801363 6.776392 7.426516 7.773080 5.368107 3.427846 4.493515 4.005490 5.526848 4.204274 4.232922 2.150534 1.093107 6.969562 7.651728 5.905363 8.637751 4.698101 3.980678 6.206120 6.142742 3.966599 4.487442 2.492288 2.488891 1.771504 0.000000 5.910788 5.802115 6.771554 6.566493 4.404829 2.775530 4.280326 4.730104 4.325943 3.011941 3.625744 2.174496 1.092267 5.722727 7.167187 4.470905 7.982838 3.458896 4.276792 5.156971 4.723550 2.435872 3.450184 3.081113 2.518873 1.773045 1.771075 0.000000 2.347280 3.974365 5.079137 4.295437 4.731535 6.059852 5.274408 6.814653 5.507331 6.022936 5.230785 6.909952 6.462157 1.092744 6.486235 2.171761 7.212614 2.844275 6.027557 6.422562 5.115419 5.603904 7.081085 7.381009 7.771169 5.728047 7.396330 6.242349 0.000000 2.426966 3.116824 4.425132 2.873096 4.074740 5.805383 5.338972 7.358499 4.598120 5.466758 4.997909 6.935369 6.801128 1.089840 5.754588 2.178008 6.147345 3.516528 6.375802 5.374273 4.004544 5.190046 6.445200 7.487241 7.663136 6.275818 7.842462 6.498930 1.767298 0.000000 4.697944 3.535581 2.022852 4.407449 4.049803 5.375591 3.866946 5.500980 5.106893 6.035534 4.286413 6.409516 7.386257 6.312010 1.088651 6.887097 2.168278 7.161794 4.681162 4.865474 5.744583 6.831240 6.604942 6.095669 7.057031 7.042509 8.210155 7.898744 7.020685 6.444145 0.000000 4.462198 2.937178 2.089803 3.889659 2.706149 3.727623 2.782323 4.708162 3.607329 4.376783 2.823532 4.812479 5.919069 5.816848 1.090850 6.007423 2.171928 6.181125 3.732605 3.346090 4.427638 5.256911 4.874602 4.604977 5.368851 5.753616 6.757275 6.387614 6.664992 6.045829 1.771690 0.000000 3.800192 4.440376 5.948226 4.417001 4.477330 5.340086 5.611018 7.270878 4.596525 4.815473 5.027966 6.137294 5.596304 2.109850 7.100885 1.096286 7.599425 2.159168 6.405432 5.610726 3.964413 4.086214 5.729822 6.916466 6.747439 5.210450 6.536279 4.996752 2.457227 2.450485 7.902421 7.031347 0.000000 3.162652 3.066116 4.623653 3.142769 2.803038 3.831203 4.296375 6.269293 2.863551 3.254387 3.502723 4.866309 4.708508 2.158854 5.596245 1.092478 6.053571 2.162179 5.262597 3.885622 2.332628 2.764154 4.217286 5.631253 5.449150 4.456915 5.761603 4.234360 3.069893 2.483771 6.483858 5.438637 1.747802 0.000000 3.628842 4.918926 6.060168 5.608207 4.756467 5.030500 4.741876 5.633868 5.375993 5.173000 4.640519 5.369598 4.453121 2.828555 7.206304 2.174027 8.143565 1.094775 5.073555 6.444922 5.231499 4.494364 6.170467 5.918291 6.211622 3.699164 5.211810 4.175297 2.659792 3.829543 7.791882 6.972378 2.518413 3.075467 0.000000 2.957324 3.722242 4.760659 4.673946 3.215971 3.358835 3.049452 4.234335 3.984857 3.744038 2.893700 3.821697 3.235278 2.878064 5.719239 2.180290 6.716946 1.091882 3.492406 5.004015 4.129276 3.320552 4.780260 4.315315 4.741171 2.492571 4.168578 3.196169 3.249850 3.865389 6.338360 5.347214 3.077961 2.532936 1.766366 0.000000 4.338698 4.895600 6.187506 5.458689 4.191664 3.969711 4.553100 5.602565 4.384875 3.844440 4.026887 4.243157 3.323630 3.510737 7.092730 2.168136 7.883357 1.092709 4.944603 5.467078 4.264942 2.979428 4.722151 5.031698 4.888195 2.960767 4.148254 2.727649 3.824818 4.331834 7.840143 6.672875 2.489973 2.494044 1.770660 1.764478 0.000000 6.154135 4.326699 3.406336 4.512435 4.517267 5.786635 5.276246 7.176752 4.889265 5.990908 5.094510 6.968405 8.189895 7.344868 2.129983 7.689183 1.093793 8.217678 6.243283 4.167870 5.458816 6.939461 6.232607 6.842864 7.289347 8.143929 9.042131 8.524700 8.259284 7.223612 2.475163 2.516951 8.582643 6.981682 9.051364 7.541300 8.704880 0.000000 5.261789 3.598759 2.712462 3.516276 4.431364 6.239081 5.445480 7.573191 4.969405 6.313357 5.313254 7.563662 8.559634 6.390091 2.159542 7.016067 1.092281 7.770420 6.564139 4.486656 5.251021 7.083891 6.775109 7.560232 8.036279 8.351321 9.516638 8.790193 7.241687 6.100793 2.527579 3.077413 7.837930 6.425911 8.506336 7.222739 8.408551 1.774252 0.000000 5.129827 3.095213 2.818635 2.943905 3.301437 4.906679 4.759753 7.023877 3.454952 4.779415 4.249807 6.273595 7.351424 5.989598 2.168515 6.234743 1.092503 6.943477 5.936733 2.792762 3.828818 5.619881 5.114021 6.414369 6.600361 7.325293 8.309285 7.490417 6.984489 5.774230 3.080693 2.505585 7.042021 5.446980 7.831260 6.428476 7.392639 1.770147 1.779037 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:1.3163,1.6447,-1.4108;1.7124,.1921,.0412;2.2761,-.9653,-.9062;2.5946,.644,1.1629;.2734,-.3893,.7393;-1.8449,-1.0403,.9784;-.8173,-1.0299,-1.2154;-2.6154,-1.5991,-2.807;.0429,-.408,2.2063;-1.4813,-.4505,2.2789;-.8601,-.8367,.084;-3.2578,-1.2695,.6552;-4.0034,.0053,.2675;1.0393,3.1306,-.3211;2.2641,-2.3964,-.554;-.1925,3.0812,.5811;3.208,-2.7158,.5848;-1.5147,2.8493,-.1478;-1.8216,-1.3333,-1.9871;.4994,-1.3036,2.632;.4633,.4745,2.68;-1.9157,.5491,2.367;-1.8443,-1.076,3.0927;-3.3158,-2.0152,-.1362;-3.7023,-1.7178,1.5451;-3.5766,.4548,-.6313;-5.0503,-.2371,.067;-3.9706,.7419,1.0734;.9524,3.9361,-1.0544;1.9505,3.2925,.2544;2.5663,-2.8833,-1.4796;1.2365,-2.6829,-.3261;-.2222,4.0458,1.1011;-.0537,2.3251,1.3574;-1.6845,3.6216,-.9049;-1.532,1.8803,-.6507;-2.3506,2.8743,.5556;3.2342,-3.8009,.72;4.2197,-2.3696,.3619;2.8754,-2.2643,1.5224; 0.3823949 0.2898782 0.2404919 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= 9.15D-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 -1541.22780290008 -1541.22780290 1 1.536648109240e+03 -7.556684623935e+03 2.513219461016e+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 5.1472 240.88 0.0630 0.000 79 82 0.12746 80 82 0.37344 81 82 0.55149 -1541.03864717 2 Singlet-A 5.4705 226.64 0.2045 0.000 79 82 0.11233 80 82 0.51510 81 82 -0.42226 81 83 -0.10196 3 Singlet-A 5.5366 223.94 0.0617 0.000 78 82 0.46466 79 82 -0.45334 80 82 0.11585 80 83 -0.11300 81 83 -0.13028 4 Singlet-A 5.7134 217.01 0.1483 0.000 78 82 0.26501 79 82 0.41231 79 83 -0.10850 80 82 -0.21592 80 83 -0.21586 81 83 -0.34441 5 Singlet-A 5.9240 209.29 0.0189 0.000 78 82 0.41098 79 82 0.28285 80 82 0.13167 80 83 0.16316 81 83 0.43378 6 Singlet-A 5.9643 207.88 0.0091 0.000 80 84 -0.15243 81 83 0.10441 81 84 0.64313 7 Singlet-A 6.1677 201.02 0.0421 0.000 80 83 0.50889 80 84 -0.23869 81 83 -0.34876 8 Singlet-A 6.1767 200.73 0.0076 0.000 80 83 0.20945 80 84 0.35213 80 85 0.25554 81 85 0.44533 81 86 0.10378 81 87 0.15548 9 Singlet-A 6.2751 197.58 0.0084 0.000 80 83 -0.20761 80 84 -0.36075 81 84 -0.16562 81 85 0.46727 81 93 0.10507 10 Singlet-A 6.4471 192.31 0.0045 0.000 79 83 0.33689 79 84 -0.16062 80 83 -0.14729 80 85 0.31167 80 88 0.11789 81 86 -0.18357 81 87 -0.27069 81 88 0.15654 81 89 0.10251 81 93 -0.12655 PT11830.400S 2024-09-20T18:24:12.000 -88.86068 -77.19481 -19.16468 -19.10484 -14.36492 -14.36375 -14.33006 -14.29370 -10.31916 -10.23613 -10.23370 -10.21971 -10.21514 -10.20996 -10.20561 -10.16948 -10.16113 -10.15818 -10.15170 -7.94756 -6.67679 -5.91121 -5.90759 -5.90154 -4.83936 -4.83809 -4.83742 -1.07669 -1.04311 -0.99564 -0.95171 -0.92213 -0.88453 -0.81577 -0.78213 -0.77043 -0.76255 -0.74377 -0.68695 -0.67204 -0.65651 -0.64525 -0.63783 -0.59902 -0.58136 -0.54105 -0.52466 -0.50721 -0.48995 -0.48228 -0.47158 -0.46333 -0.46213 -0.45258 -0.44827 -0.43544 -0.43244 -0.42350 -0.41808 -0.40457 -0.39623 -0.39276 -0.39180 -0.38378 -0.38212 -0.37780 -0.37242 -0.36956 -0.35825 -0.35344 -0.35240 -0.34945 -0.34105 -0.33846 -0.32883 -0.31516 -0.30763 -0.28235 -0.27022 -0.25842 -0.24745 -0.02990 -0.00390 0.00095 0.00890 0.01374 0.01637 0.01888 0.02908 0.03200 0.03423 0.03754 0.04015 0.04298 0.04998 0.05435 0.05809 0.06013 0.06387 0.06579 0.07040 0.07170 0.07866 0.08160 0.08405 0.08767 0.08950 0.09328 0.09776 0.09823 0.09963 0.10331 0.10822 0.11052 0.11400 0.11952 0.12087 0.12478 0.12595 0.13050 0.13222 0.13579 0.14167 0.14395 0.14799 0.14965 0.15209 0.15685 0.15892 0.16130 0.16546 0.16918 0.17090 0.17555 0.17692 0.18021 0.18452 0.18593 0.19025 0.19294 0.19675 0.19904 0.20229 0.20394 0.20802 0.21117 0.21245 0.21647 0.22208 0.22295 0.22460 0.23308 0.23455 0.23619 0.23888 0.24245 0.24718 0.24933 0.25614 0.25675 0.26162 0.26240 0.26415 0.26923 0.27148 0.27482 0.27865 0.28490 0.28773 0.29434 0.29849 0.30216 0.30526 0.30885 0.31355 0.31562 0.32003 0.32802 0.33203 0.33434 0.33908 0.34177 0.34414 0.34787 0.35054 0.35541 0.36271 0.36326 0.36831 0.36944 0.37239 0.38038 0.38608 0.39090 0.39304 0.39675 0.40700 0.41826 0.42666 0.43550 0.43916 0.44451 0.44839 0.45843 0.46474 0.47357 0.47728 0.48791 0.49442 0.51065 0.51713 0.52630 0.53328 0.54450 0.54911 0.55513 0.56923 0.57246 0.58167 0.58461 0.59821 0.60350 0.61349 0.61884 0.62366 0.62756 0.63328 0.63858 0.64275 0.64595 0.65847 0.66445 0.66676 0.67931 0.68167 0.68899 0.69191 0.69496 0.70078 0.70186 0.71048 0.71315 0.71857 0.72416 0.72748 0.73334 0.74600 0.74840 0.74991 0.75984 0.76219 0.76678 0.77135 0.77677 0.78417 0.79268 0.79824 0.80621 0.81403 0.81744 0.82724 0.83198 0.83574 0.85217 0.86577 0.86914 0.88754 0.90457 0.90715 0.91907 0.92426 0.92944 0.93174 0.94540 0.94967 0.95362 0.96087 0.98188 0.98666 0.99891 1.01248 1.02321 1.03264 1.03509 1.03779 1.06203 1.06545 1.08027 1.08227 1.08953 1.10592 1.12056 1.13174 1.13596 1.14920 1.15941 1.16815 1.18750 1.18972 1.19405 1.21040 1.22749 1.23171 1.23808 1.25350 1.26401 1.27682 1.29760 1.30792 1.31572 1.32866 1.34646 1.35697 1.36969 1.38007 1.39256 1.39664 1.40906 1.42789 1.44192 1.45604 1.46441 1.47247 1.49026 1.49804 1.50697 1.51696 1.52692 1.53775 1.55043 1.55668 1.55938 1.56855 1.57585 1.58523 1.58842 1.59285 1.60025 1.60752 1.61105 1.62104 1.62262 1.63146 1.63867 1.65616 1.65714 1.66234 1.67007 1.67294 1.67709 1.68475 1.69086 1.69904 1.70677 1.70854 1.71944 1.73225 1.73947 1.75146 1.75599 1.76227 1.76980 1.78115 1.79108 1.79965 1.80236 1.80766 1.81562 1.82309 1.83438 1.84562 1.84711 1.85934 1.87264 1.89499 1.90969 1.92219 1.93332 1.94850 1.96815 1.97847 1.99067 1.99727 2.02191 2.03404 2.03945 2.04419 2.06358 2.07591 2.08626 2.09718 2.10317 2.11507 2.12646 2.13398 2.14457 2.15198 2.16998 2.17252 2.18908 2.19901 2.21218 2.23372 2.24942 2.26074 2.28971 2.29886 2.30251 2.31536 2.32402 2.33330 2.34195 2.36026 2.37385 2.38651 2.39467 2.46445 2.47251 2.48558 2.49323 2.49937 2.50678 2.51076 2.51259 2.52796 2.53104 2.53649 2.54419 2.55771 2.56800 2.57858 2.59024 2.59744 2.60753 2.61151 2.61865 2.63474 2.64381 2.64718 2.66431 2.67138 2.67943 2.67989 2.68609 2.69806 2.70496 2.71877 2.73138 2.75202 2.75998 2.77149 2.78120 2.79345 2.80718 2.81593 2.82442 2.84259 2.85078 2.85656 2.86114 2.86743 2.87560 2.89010 2.89995 2.91207 2.91860 2.93205 2.93736 2.95221 2.96912 2.97944 2.98854 3.00005 3.00304 3.01930 3.03121 3.05434 3.06702 3.08139 3.10340 3.11164 3.13844 3.20464 3.23291 3.26212 3.29119 3.30424 3.33952 3.35324 3.37260 3.45546 3.54273 3.56027 3.59202 3.60981 3.67688 3.73821 3.75555 3.77673 3.81314 3.82033 3.82309 3.83124 3.83858 3.84661 3.84926 3.85239 3.85684 3.91002 3.95983 3.98334 4.05590 4.05880 4.06863 4.08250 4.11256 4.20905 4.23062 4.25464 4.30504 4.37143 4.53446 4.64515 4.71495 4.92357 5.07975 5.09530 5.10931 5.13251 5.15702 5.21124 5.25945 5.44184 7.31162 8.00286 14.03335 14.05726 14.12471 17.39212 17.47847 17.51362 23.84528 23.86254 23.86533 23.87660 23.90635 23.91476 23.94466 23.98436 24.00069 24.01563 24.44901 35.48646 35.63031 35.69252 35.93605 49.92218 49.96032 163.43828 189.20366 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 0.188720 0.062842 -0.174226 -0.245651 -0.029487 0.058940 0.044560 -0.510857 -0.106596 -0.353908 -0.341234 -0.247132 -0.412444 -0.695886 -0.151910 -0.011272 -0.466129 -0.582994 0.037796 0.228802 0.220563 0.208944 0.205341 0.189488 0.187957 0.167502 0.168698 0.158386 0.227405 0.252407 0.193966 0.209390 0.166321 0.164461 0.157540 0.150451 0.163377 0.172312 0.171347 0.172211 -0.00000 -2.8493 0.6601 10.9851 11.3678 -145.0056 -113.5510 -146.5291 -15.5224 -28.9066 -14.5148 -9.9771 21.4776 -11.5005 -15.5224 -28.9066 -14.5148 -22.8500 24.5374 110.4393 44.8416 -18.8152 59.3166 36.3063 24.2343 21.5173 31.3025 -3611.0238 -2243.9475 -1583.8491 -124.6864 -282.2825 -77.4953 -59.9169 -253.5249 -138.6882 -976.1856 -1016.7654 -691.5402 -111.0102 -83.8285 -109.8066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Imicyafos CONF470 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.2278029 RMSD=1.897e-09 PG=C01 [X(C11H21N4O2P1S1)] 0 2.4517668293 0.8701554764 0.3825902981 0 1.4500786223 -0.3331609814 -1.004527001 0 1.2711093122 0.7332417495 -2.1816537775 0 2.1435981357 -1.6147877831 -1.3463253723 0 -0.1089114472 -0.7385843607 -0.4555751401 0 -2.0999501572 -0.6024858059 0.5370969808 0 -0.9018886546 1.4152983623 -0.0646769097 0 -2.225176936 3.2860168518 0.8515994681 0 -0.5939943037 -2.1401601706 -0.3788473895 0 -1.719170146 -2.0218815891 0.6458869368 0 -1.0759866895 0.1168290762 0.0417973698 0 -3.1884645331 -0.0773617357 1.3693698477 0 -2.7784710327 0.1604037844 2.8207612001 0 3.0250351077 -0.4284344313 1.5896440914 0 0.2260013881 0.6485337296 -3.2174030601 0 1.9278804801 -1.1536992873 2.3666908214 0 0.4409875791 -0.5182521708 -4.1565500358 0 0.9873652068 -0.2427629562 3.1534477381 0 -1.655887998 2.3430257802 0.451935258 0 -0.9620607424 -2.4489349394 -1.3591110874 0 0.198026642 -2.8117367932 -0.0599115995 0 -1.3736741846 -2.2361995132 1.6609381285 0 -2.5688352621 -2.6605770129 0.4101923703 0 -3.5644448372 0.8366247895 0.9120955245 0 -3.9927367275 -0.8125617867 1.3138176421 0 -1.9840158026 0.9062547045 2.8898217834 0 -3.641944513 0.5245026982 3.3835476267 0 -2.4295228198 -0.7630023518 3.2883116409 0 3.6595760437 0.1528411897 2.2631172614 0 3.6591981115 -1.1280572932 1.0454790949 0 0.3077980572 1.604017961 -3.7326890576 0 -0.7437191783 0.6000264433 -2.7201682152 0 2.446033373 -1.8316609184 3.0549696196 0 1.3544020146 -1.7920510618 1.6905715265 0 1.5457940529 0.3776251115 3.8618321092 0 0.429362586 0.4248892601 2.493841866 0 0.2630483457 -0.8344972411 3.7184510508 0 -0.2986202041 -0.4580399214 -4.9601286689 0 1.4385384288 -0.4834770365 -4.6001269252 0 0.3111736976 -1.4754589594 -3.6461915035 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.1820609999998 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:2.4518,.8702,.3826;1.4501,-.3332,-1.0045;1.2711,.7332,-2.1817;2.1436,-1.6148,-1.3463;-.1089,-.7386,-.4556;-2.1,-.6025,.5371;-.9019,1.4153,-.0647;-2.2252,3.286,.8516;-.594,-2.1402,-.3788;-1.7192,-2.0219,.6459;-1.076,.1168,.0418;-3.1885,-.0774,1.3694;-2.7785,.1604,2.8208;3.025,-.4284,1.5896;.226,.6485,-3.2174;1.9279,-1.1537,2.3667;.441,-.5183,-4.1566;.9874,-.2428,3.1534;-1.6559,2.343,.4519;-.9621,-2.4489,-1.3591;.198,-2.8117,-.0599;-1.3737,-2.2362,1.6609;-2.5688,-2.6606,.4102;-3.5644,.8366,.9121;-3.9927,-.8126,1.3138;-1.984,.9063,2.8898;-3.6419,.5245,3.3835;-2.4295,-.763,3.2883;3.6596,.1528,2.2631;3.6592,-1.1281,1.0455;.3078,1.604,-3.7327;-.7437,.6,-2.7202;2.446,-1.8317,3.055;1.3544,-1.7921,1.6906;1.5458,.3776,3.8618;.4294,.4249,2.4938;.263,-.8345,3.7185;-.2986,-.458,-4.9601;1.4385,-.4835,-4.6001;.3112,-1.4755,-3.6462; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Imicyafos CONF470 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 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 1965.6291608672 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 -0.0526533102 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.091756 0.000000 2.826313 1.598397 0.000000 3.042870 1.496784 2.640502 0.000000 3.138095 1.701813 2.655198 2.575843 0.000000 4.786509 3.879671 4.532087 4.751814 2.228936 0.000000 3.426986 3.077690 3.109455 4.483195 2.328267 2.422589 0.000000 5.284899 5.481894 5.285953 6.923507 4.731247 3.903210 2.467842 0.000000 4.349534 2.799099 3.871067 2.950668 1.485129 2.339081 3.582567 5.798116 0.000000 5.082314 3.952187 4.952521 4.365274 2.335167 1.473605 3.603756 5.335930 1.526464 0.000000 3.623353 2.770973 3.291285 3.910385 1.383599 1.345822 1.314408 3.467012 2.345903 2.313589 0.000000 5.803769 5.216982 5.758007 6.178153 3.640232 1.467412 3.084308 3.536711 3.747356 2.542324 2.502543 0.000000 5.814105 5.723379 6.461532 6.688997 4.320776 2.501502 3.663615 3.735397 4.505777 3.258000 3.259293 1.526815 0.000000 1.863317 3.036328 4.318383 3.286987 3.755095 5.234847 4.642936 6.473530 4.461204 5.092861 4.417185 6.227307 5.961800 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3.243132 4.367798 6.624603 1.086293 2.190358 3.195302 4.581263 5.098179 4.048844 4.684443 3.410261 4.701228 4.189076 5.501869 1.779142 0.000000 5.090934 4.324331 5.529735 4.669153 2.884806 2.111757 4.066173 5.645791 2.185829 1.093448 2.871755 2.835323 3.010374 4.756232 5.888876 3.545442 6.331470 3.431600 4.744538 3.055385 2.400585 0.000000 6.137856 4.854891 5.742895 5.136736 3.239573 2.114639 4.429105 5.972849 2.189387 1.088767 3.174633 2.824352 3.716547 6.137178 5.649847 5.130207 5.873987 5.100768 5.086379 2.399365 2.810582 1.781256 0.000000 6.039561 5.494296 5.741477 6.609965 4.036399 2.087201 2.894504 2.792279 4.399018 3.412765 2.732755 1.088959 2.172104 6.743937 5.608531 6.020206 6.600784 5.187264 2.474587 4.767146 5.330247 3.847400 3.670636 0.000000 6.725351 5.935384 6.505068 6.736062 4.268527 2.056713 4.051784 4.487344 4.022323 2.660393 3.315001 1.091082 2.166098 7.033687 6.361172 6.023174 7.047656 5.339506 4.020129 4.359732 4.842141 3.001121 2.501838 1.750609 0.000000 5.095457 5.338081 6.028734 6.429447 4.172912 2.797330 3.187348 3.142575 4.679423 3.698563 3.091756 2.174850 1.091889 5.344385 6.499907 4.451967 7.586911 3.196693 2.848731 5.509548 5.223571 3.428949 4.383248 2.532589 3.077837 0.000000 6.801363 6.776392 7.426516 7.773080 5.368107 3.427846 4.493515 4.005490 5.526848 4.204274 4.232922 2.150534 1.093107 6.969562 7.651728 5.905363 8.637751 4.698101 3.980678 6.206120 6.142742 3.966599 4.487442 2.492288 2.488891 1.771504 0.000000 5.910788 5.802115 6.771554 6.566493 4.404829 2.775530 4.280326 4.730104 4.325943 3.011941 3.625744 2.174496 1.092267 5.722727 7.167187 4.470905 7.982838 3.458896 4.276792 5.156971 4.723550 2.435872 3.450184 3.081113 2.518873 1.773045 1.771075 0.000000 2.347280 3.974365 5.079137 4.295437 4.731535 6.059852 5.274408 6.814653 5.507331 6.022936 5.230785 6.909952 6.462157 1.092744 6.486235 2.171761 7.212614 2.844275 6.027557 6.422562 5.115419 5.603904 7.081085 7.381009 7.771169 5.728047 7.396330 6.242349 0.000000 2.426966 3.116824 4.425132 2.873096 4.074740 5.805383 5.338972 7.358499 4.598120 5.466758 4.997909 6.935369 6.801128 1.089840 5.754588 2.178008 6.147345 3.516528 6.375802 5.374273 4.004544 5.190046 6.445200 7.487241 7.663136 6.275818 7.842462 6.498930 1.767298 0.000000 4.697944 3.535581 2.022852 4.407449 4.049803 5.375591 3.866946 5.500980 5.106893 6.035534 4.286413 6.409516 7.386257 6.312010 1.088651 6.887097 2.168278 7.161794 4.681162 4.865474 5.744583 6.831240 6.604942 6.095669 7.057031 7.042509 8.210155 7.898744 7.020685 6.444145 0.000000 4.462198 2.937178 2.089803 3.889659 2.706149 3.727623 2.782323 4.708162 3.607329 4.376783 2.823532 4.812479 5.919069 5.816848 1.090850 6.007423 2.171928 6.181125 3.732605 3.346090 4.427638 5.256911 4.874602 4.604977 5.368851 5.753616 6.757275 6.387614 6.664992 6.045829 1.771690 0.000000 3.800192 4.440376 5.948226 4.417001 4.477330 5.340086 5.611018 7.270878 4.596525 4.815473 5.027966 6.137294 5.596304 2.109850 7.100885 1.096286 7.599425 2.159168 6.405432 5.610726 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6.100793 2.527579 3.077413 7.837930 6.425911 8.506336 7.222739 8.408551 1.774252 0.000000 5.129827 3.095213 2.818635 2.943905 3.301437 4.906679 4.759753 7.023877 3.454952 4.779415 4.249807 6.273595 7.351424 5.989598 2.168515 6.234743 1.092503 6.943477 5.936733 2.792762 3.828818 5.619881 5.114021 6.414369 6.600361 7.325293 8.309285 7.490417 6.984489 5.774230 3.080693 2.505585 7.042021 5.446980 7.831260 6.428476 7.392639 1.770147 1.779037 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:1.3163,1.6447,-1.4108;1.7124,.1921,.0412;2.2761,-.9653,-.9062;2.5946,.644,1.1629;.2734,-.3893,.7393;-1.8449,-1.0403,.9784;-.8173,-1.0299,-1.2154;-2.6154,-1.5991,-2.807;.0429,-.408,2.2063;-1.4813,-.4505,2.2789;-.8601,-.8367,.084;-3.2578,-1.2695,.6552;-4.0034,.0053,.2675;1.0393,3.1306,-.3211;2.2641,-2.3964,-.554;-.1925,3.0812,.5811;3.208,-2.7158,.5848;-1.5147,2.8493,-.1478;-1.8216,-1.3333,-1.9871;.4994,-1.3036,2.632;.4633,.4745,2.68;-1.9157,.5491,2.367;-1.8443,-1.076,3.0927;-3.3158,-2.0152,-.1362;-3.7023,-1.7178,1.5451;-3.5766,.4548,-.6313;-5.0503,-.2371,.067;-3.9706,.7419,1.0734;.9524,3.9361,-1.0544;1.9505,3.2925,.2544;2.5663,-2.8833,-1.4796;1.2365,-2.6829,-.3261;-.2222,4.0458,1.1011;-.0537,2.3251,1.3574;-1.6845,3.6216,-.9049;-1.532,1.8803,-.6507;-2.3506,2.8743,.5556;3.2342,-3.8009,.72;4.2197,-2.3696,.3619;2.8754,-2.2643,1.5224; 0.3823949 0.2898782 0.2404919 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= 4.57D-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= 1052 1052 1052 1052 1052 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1541.23306453206 -1541.31688971986 -0.083825187793 -1541.31583022919 0.001059490664 -1541.31838059901 -0.002550369817 -1541.31843589363 -0.000055294624 -1541.31844856177 -0.000012668138 -1541.31844996794 -0.000001406173 -1541.31845030322 -0.000000335275 -1541.31845031740 -0.000000014184 -1541.31845031888 -0.000000001482 -1541.31845031912 -0.000000000235 -1541.31845031895 0.000000000172 -1541.31845032 12 1.536340400989e+03 -7.557061014394e+03 2.513812912308e+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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0.53647 0.54389 0.54485 0.54956 0.55021 0.55679 0.56444 0.56680 0.56841 0.57102 0.57312 0.57743 0.57976 0.58919 0.59576 0.59940 0.60371 0.61056 0.61252 0.61489 0.61936 0.62252 0.62688 0.63016 0.63296 0.63859 0.64460 0.65207 0.65564 0.65820 0.65931 0.66632 0.66858 0.67000 0.67564 0.68113 0.68512 0.69094 0.69430 0.70080 0.70797 0.71055 0.71610 0.72007 0.72785 0.72972 0.73407 0.73538 0.74139 0.74885 0.75122 0.75580 0.75919 0.76403 0.76584 0.77012 0.77701 0.78211 0.78635 0.79460 0.79871 0.80405 0.80625 0.80852 0.81283 0.82370 0.82966 0.83938 0.84249 0.84620 0.85101 0.85823 0.86042 0.86348 0.87633 0.87964 0.88087 0.88742 0.89043 0.89196 0.90184 0.90528 0.91117 0.91954 0.92327 0.92625 0.93714 0.94235 0.94549 0.95863 0.96507 0.96831 0.97363 0.98142 0.98474 0.98850 0.99045 0.99536 1.00147 1.00522 1.00995 1.01971 1.02420 1.02864 1.04068 1.04724 1.05408 1.05812 1.05948 1.06613 1.07381 1.08405 1.08511 1.08933 1.10189 1.10634 1.10707 1.11206 1.11824 1.11924 1.12746 1.13120 1.13569 1.13786 1.14826 1.15635 1.16215 1.16855 1.17127 1.17567 1.18006 1.18425 1.18678 1.19529 1.20089 1.20445 1.20730 1.21839 1.22078 1.22463 1.23271 1.24040 1.24244 1.25132 1.25631 1.25942 1.26269 1.26783 1.27361 1.28232 1.28485 1.28778 1.29503 1.30219 1.30552 1.30822 1.31629 1.31812 1.32315 1.32692 1.33205 1.33450 1.34153 1.34861 1.35095 1.35438 1.36207 1.37104 1.37528 1.38069 1.38646 1.39137 1.39574 1.40446 1.41171 1.41397 1.42473 1.42798 1.43245 1.43922 1.44268 1.44598 1.44748 1.45548 1.45799 1.46544 1.46780 1.47271 1.48176 1.48355 1.49339 1.49792 1.49973 1.50433 1.51213 1.51684 1.52349 1.52917 1.53519 1.54566 1.54989 1.55793 1.56223 1.57006 1.57785 1.58137 1.58823 1.59312 1.59865 1.60623 1.61513 1.61887 1.63313 1.65735 1.66122 1.66867 1.67441 1.68808 1.69169 1.70071 1.70476 1.71047 1.72419 1.73032 1.74372 1.74712 1.74905 1.75886 1.76314 1.77664 1.80362 1.80754 1.81326 1.82280 1.83059 1.83669 1.84603 1.85701 1.86013 1.87662 1.88451 1.89266 1.89707 1.90117 1.90817 1.92374 1.93177 1.93840 1.94453 1.95713 1.96345 1.97511 1.98625 1.99010 2.00055 2.00916 2.01662 2.02441 2.03035 2.05044 2.05644 2.06181 2.07233 2.07625 2.08366 2.09838 2.10119 2.10449 2.11372 2.12144 2.13281 2.14348 2.15124 2.15876 2.16825 2.18372 2.18634 2.19295 2.20854 2.21173 2.22579 2.23969 2.23997 2.24430 2.25542 2.26295 2.27403 2.28755 2.30013 2.30484 2.31430 2.33138 2.33714 2.35509 2.36072 2.37828 2.38654 2.39053 2.40207 2.41578 2.43275 2.44084 2.45538 2.47202 2.48483 2.49408 2.51521 2.53354 2.54021 2.56725 2.57613 2.60423 2.62040 2.64592 2.66205 2.66604 2.68859 2.69386 2.72262 2.73556 2.74023 2.75698 2.76489 2.78666 2.79533 2.79863 2.79901 2.80828 2.82599 2.84103 2.84758 2.86454 2.87958 2.88202 2.89051 2.89981 2.90856 2.91381 2.92436 2.93589 2.94204 2.94572 2.95382 2.96258 2.96976 2.97113 2.97747 2.98284 2.99948 3.00379 3.01251 3.02384 3.03618 3.03848 3.04670 3.06114 3.07720 3.08518 3.08692 3.09811 3.10464 3.11829 3.12545 3.12926 3.14240 3.14632 3.15439 3.16389 3.17646 3.18204 3.19665 3.19944 3.20679 3.21176 3.22620 3.23068 3.23734 3.24405 3.24860 3.26265 3.26388 3.26778 3.27863 3.28823 3.29701 3.30444 3.31484 3.31714 3.32346 3.33979 3.34569 3.35757 3.36797 3.36934 3.37549 3.38561 3.39865 3.40993 3.41660 3.42541 3.43265 3.43712 3.45790 3.46318 3.47255 3.47840 3.49513 3.51104 3.54426 3.55895 3.57318 3.58964 3.60134 3.60624 3.61681 3.62553 3.63949 3.64590 3.65785 3.66872 3.68034 3.68210 3.68315 3.69275 3.69339 3.70310 3.71979 3.73583 3.74196 3.74986 3.76359 3.77077 3.77861 3.79593 3.80829 3.82553 3.83463 3.84373 3.85521 3.85973 3.86686 3.89347 3.91081 3.92482 3.94089 3.94673 3.96110 3.97369 3.98557 3.99786 4.01790 4.03559 4.04856 4.06232 4.07812 4.09298 4.10499 4.11598 4.12872 4.13964 4.15595 4.18440 4.18649 4.19899 4.20856 4.22448 4.24647 4.24766 4.26439 4.27895 4.28275 4.30148 4.30417 4.31626 4.32961 4.33405 4.33717 4.34022 4.34482 4.35708 4.36591 4.37650 4.37910 4.38745 4.39248 4.40155 4.41480 4.41751 4.42442 4.42817 4.43490 4.44584 4.45518 4.47094 4.47928 4.48616 4.49857 4.50103 4.50936 4.51412 4.52390 4.53865 4.54229 4.54843 4.56599 4.57595 4.58920 4.59954 4.60537 4.61215 4.61543 4.61909 4.62609 4.64737 4.65540 4.66173 4.66738 4.67200 4.67867 4.68208 4.69035 4.69853 4.70530 4.71186 4.71822 4.74525 4.75063 4.75837 4.78032 4.78692 4.81027 4.81629 4.82681 4.85767 4.86584 4.88782 4.90115 4.92344 4.94417 4.95479 4.96251 5.02160 5.02953 5.05274 5.07035 5.08709 5.10986 5.12478 5.13431 5.14108 5.17478 5.21856 5.22709 5.24095 5.27017 5.28092 5.31918 5.32295 5.35406 5.36559 5.38849 5.40385 5.41455 5.43576 5.46573 5.47842 5.51761 5.54031 5.56035 5.57594 5.60703 5.61765 5.65513 5.67153 5.72121 5.73484 5.76121 5.77372 5.77917 5.78844 5.79822 5.80593 5.82806 5.83186 5.83286 5.84027 5.84631 5.85914 5.87546 5.89511 5.89846 5.93304 5.98466 6.02145 6.04679 6.18737 6.21203 6.27124 6.36258 6.38981 6.57587 7.07486 7.11646 7.15860 7.20191 7.21474 7.23018 7.24114 7.25454 7.26145 7.28507 7.31007 7.32454 7.35064 7.38755 7.39416 7.40480 7.42345 7.43273 7.45269 7.47435 7.48244 7.50994 7.52513 7.53500 7.62557 7.63920 7.66105 7.68801 7.71298 7.72990 7.75606 7.76757 7.88501 7.89390 7.91721 7.93726 7.95743 7.97176 7.98411 8.02490 8.03421 8.10113 8.20043 8.23223 8.24246 8.25295 8.26010 8.28577 8.29502 8.31028 8.32858 8.34928 8.35951 8.39054 8.39924 8.43714 8.44163 8.57290 10.23212 10.23985 10.40604 10.47413 10.48730 10.53773 10.59290 10.68216 10.72083 10.75784 10.84749 10.92309 11.05835 11.12909 11.15930 11.19847 11.23086 11.43543 11.55647 11.69708 14.24692 14.31814 14.38742 14.39978 14.42008 14.43991 14.44721 14.51766 14.53221 14.53998 14.78311 14.90685 15.13087 17.58516 17.84954 17.94802 24.17766 24.24178 24.32073 24.36958 24.39010 24.49869 24.50361 24.51507 24.52821 25.26532 25.46275 36.07447 36.18397 36.35660 37.42860 50.13882 50.20140 164.42554 189.43824 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 -0.651758 1.045420 -0.546360 -0.508984 -0.181471 -0.551210 -0.983057 -1.280877 -0.107119 -0.049689 1.116825 -0.146467 -0.352634 -0.578512 0.076809 0.100102 -0.513552 -0.656130 1.067864 0.179026 0.165253 0.178346 0.174538 0.192207 0.150030 0.172816 0.153750 0.159034 0.185478 0.191233 0.161368 0.250843 0.140118 0.163990 0.156016 0.255256 0.157038 0.165817 0.168120 0.180518 -0.00000 -2.6628 0.7240 10.7822 11.1297 -144.3749 -113.3355 -145.8040 -15.4474 -29.1512 -14.3942 -9.8701 21.1693 -11.2992 -15.4474 -29.1512 -14.3942 -19.0294 25.6730 108.8555 44.6312 -17.9587 58.6412 38.0599 24.4677 21.6201 31.8861 -3600.5694 -2244.0175 -1583.0083 -122.7225 -282.7305 -74.4981 -59.6678 -253.3600 -137.5587 -975.6935 -1012.0451 -690.9532 -109.2840 -84.6075 -109.0756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-20T00:00:00.000 0 Single Point Imicyafos CONF470water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3184503 RMSD=2.287e-09 Dipole=-1.4450985,-4.0684823,0.7299193 Quadrupole=1.6009941,-16.9008248,15.2998307,20.4653667,10.1694439,-10.9009444 PG=C01 [X(C11H21N4O2P1S1)] 0 2.4517668293 0.8701554764 0.3825902981 0 1.4500786223 -0.3331609814 -1.004527001 0 1.2711093122 0.7332417495 -2.1816537775 0 2.1435981357 -1.6147877831 -1.3463253723 0 -0.1089114472 -0.7385843607 -0.4555751401 0 -2.0999501572 -0.6024858059 0.5370969808 0 -0.9018886546 1.4152983623 -0.0646769097 0 -2.225176936 3.2860168518 0.8515994681 0 -0.5939943037 -2.1401601706 -0.3788473895 0 -1.719170146 -2.0218815891 0.6458869368 0 -1.0759866895 0.1168290762 0.0417973698 0 -3.1884645331 -0.0773617357 1.3693698477 0 -2.7784710327 0.1604037844 2.8207612001 0 3.0250351077 -0.4284344313 1.5896440914 0 0.2260013881 0.6485337296 -3.2174030601 0 1.9278804801 -1.1536992873 2.3666908214 0 0.4409875791 -0.5182521708 -4.1565500358 0 0.9873652068 -0.2427629562 3.1534477381 0 -1.655887998 2.3430257802 0.451935258 0 -0.9620607424 -2.4489349394 -1.3591110874 0 0.198026642 -2.8117367932 -0.0599115995 0 -1.3736741846 -2.2361995132 1.6609381285 0 -2.5688352621 -2.6605770129 0.4101923703 0 -3.5644448372 0.8366247895 0.9120955245 0 -3.9927367275 -0.8125617867 1.3138176421 0 -1.9840158026 0.9062547045 2.8898217834 0 -3.641944513 0.5245026982 3.3835476267 0 -2.4295228198 -0.7630023518 3.2883116409 0 3.6595760437 0.1528411897 2.2631172614 0 3.6591981115 -1.1280572932 1.0454790949 0 0.3077980572 1.604017961 -3.7326890576 0 -0.7437191783 0.6000264433 -2.7201682152 0 2.446033373 -1.8316609184 3.0549696196 0 1.3544020146 -1.7920510618 1.6905715265 0 1.5457940529 0.3776251115 3.8618321092 0 0.429362586 0.4248892601 2.493841866 0 0.2630483457 -0.8344972411 3.7184510508 0 -0.2986202041 -0.4580399214 -4.9601286689 0 1.4385384288 -0.4834770365 -4.6001269252 0 0.3111736976 -1.4754589594 -3.6461915035