Gaussian 16 GINC-GUADALIX ALCAMI Optimization Diazinon CONF18 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 560 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C12H21N2O3PS)] C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.17876099999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7135,-.1049,-1.7092;-1.6343,.4156,.1296;-.3586,1.3716,.5396;-2.788,1.3633,.6739;-1.6375,-.7004,1.2544;1.1777,-.2646,.1162;3.4726,.244,-.0042;2.738,-2.0332,-.4073;2.4558,-.5939,-.0739;2.0314,-2.4209,-1.7059;2.329,-2.9493,.7446;.919,.9943,.364;3.2042,1.5245,.2679;1.9086,1.9658,.4576;4.3735,2.4512,.3478;-3.3353,2.4174,-.1292;-1.6275,-2.1021,.9558;-4.6989,2.0268,-.6468;-3.0297,-2.6355,.779;3.8174,-2.1117,-.5517;.9512,-2.2991,-1.62;2.2406,-3.4614,-1.9575;2.3666,-1.8045,-2.5405;2.8427,-2.6861,1.6698;2.5764,-3.9855,.5111;1.2563,-2.8931,.9278;1.6719,2.9995,.6639;4.9441,2.4184,-.58;4.0699,3.4793,.5351;5.0463,2.1378,1.1465;-3.3911,3.2921,.5192;-2.6697,2.6615,-.9608;-1.022,-2.289,.0676;-1.1302,-2.5688,1.8057;-4.6269,1.1765,-1.3238;-5.3732,1.7695,.1694;-5.1376,2.8606,-1.1958;-3.5074,-2.1968,-.0968;-2.9951,-3.7156,.6334;-3.6468,-2.4323,1.6535; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489489/Gau-3326247.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489489/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Diazinon CONF18 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9127 1.6459 1.5892 1.5845 1.3437 1.4338 1.4332 1.3335 1.3089 1.3194 1.3363 1.5041 1.5284 1.5276 1.0918 1.0904 1.0907 1.0903 1.0904 1.0906 1.0897 1.3899 1.3818 1.4941 1.0803 1.0898 1.0883 1.0903 1.51 1.0903 1.0928 1.5107 1.0911 1.0896 1.0892 1.0895 1.0904 1.0898 1.0904 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.4425 117.4813 119.3848 97.5287 103.5254 100.1022 122.7706 121.5819 122.7519 116.9973 117.6787 110.1439 110.8815 106.4743 111.3932 109.0535 108.7446 125.051 116.5982 118.3471 111.2682 110.4477 111.395 108.3388 107.5578 107.6877 111.646 110.3362 111.0639 107.7058 107.9823 107.9601 118.8654 118.158 122.9764 121.4861 116.6185 121.8944 115.7929 121.7163 122.4907 110.2164 112.1441 110.1161 108.721 106.9666 108.5195 110.2786 106.0408 110.9774 111.4192 110.298 107.7299 111.2982 109.9392 105.0484 111.057 111.3245 107.9589 110.8101 111.2914 109.7638 108.7912 108.0977 107.9872 111.0258 109.6254 111.4639 107.7804 108.7684 108.0591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 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 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -58.6361 176.0301 73.6868 -37.9552 85.9073 -168.8343 3.346 -126.6369 133.0085 -14.1987 165.9316 104.6773 -134.5706 -17.8528 -87.8806 35.5997 151.5235 1.4426 -177.8481 178.9127 -1.2243 -0.5244 178.755 -0.635 179.7105 60.4836 -118.8567 -63.2811 117.3786 178.5883 -0.752 -60.1759 179.462 59.8359 63.2912 -57.0709 -176.697 -176.6798 62.9581 -56.6681 -57.8508 -177.5891 62.7316 179.1029 59.3645 -60.3147 58.8917 -60.8467 179.474 -179.9568 -0.0853 0.1792 -179.9492 0.789 -179.0815 -179.5748 0.5547 56.569 177.8429 -61.2095 -123.084 -1.8101 119.1375 -64.7368 56.4587 175.9438 177.7871 -61.0174 58.4676 58.1914 179.3869 -61.128 65.5684 -175.459 -55.8653 -57.2723 61.7003 -178.706 -177.6022 -58.6295 60.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1904.0362964631 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= 3.76D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 9.92D-07 NBFU= 559 Berny optimization. local minimum Step number 15 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00330 0.00391 0.00400 0.00624 0.00634 0.00859 0.01174 0.01258 0.01493 0.01706 0.01929 0.02276 0.02360 0.02622 0.02671 0.02730 0.03126 0.04070 0.04691 0.04884 0.05105 0.05259 0.05434 0.05556 0.05560 0.05622 0.05652 0.05666 0.05736 0.05815 0.05882 0.05904 0.05972 0.07190 0.07556 0.11211 0.11624 0.12777 0.13741 0.13793 0.14136 0.15028 0.15734 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16003 0.16009 0.16014 0.16030 0.16056 0.16394 0.16890 0.18027 0.20597 0.21371 0.21866 0.22170 0.23530 0.23613 0.24155 0.24944 0.25013 0.25036 0.25578 0.26969 0.28916 0.29604 0.30084 0.31323 0.31900 0.32877 0.34424 0.34547 0.34602 0.34660 0.34731 0.34745 0.34748 0.34761 0.34765 0.34773 0.34778 0.34803 0.34826 0.34840 0.34851 0.34866 0.34873 0.34896 0.35004 0.35585 0.35901 0.36663 0.39628 0.41053 0.43861 0.45989 0.46887 0.50316 0.54204 0.54408 0.55825 0.58938 0.60558 0.61413 0.67053 -1.04551628e-07 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 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 3.66025 3.14455 3.01570 3.00669 2.57215 2.75426 2.75417 2.54417 2.49282 2.51559 2.54864 2.85941 2.90618 2.90673 2.06473 2.06420 2.06646 2.06573 2.06618 2.06634 2.06342 2.63544 2.62307 2.83797 2.04287 2.06573 2.06184 2.06593 2.86350 2.06209 2.06523 2.86384 2.05969 2.06017 2.06253 2.06385 2.06737 2.06280 2.06762 2.06388 1.99901 2.05699 2.08601 1.70458 1.82808 1.73215 2.16080 2.11528 2.16030 2.03303 2.05201 1.93171 1.93066 1.85084 1.94574 1.90368 1.89829 2.18521 2.03849 2.05948 1.93476 1.92323 1.94058 1.89609 1.87991 1.88773 1.94221 1.92359 1.92965 1.88740 1.88796 1.89158 2.07849 2.05180 2.15286 2.11761 2.03357 2.13198 2.02545 2.11105 2.14669 1.91601 1.95424 1.91543 1.90400 1.86871 1.90340 1.90884 1.83887 1.91568 1.95767 1.94257 1.89725 1.92777 1.90116 1.81696 1.95851 1.95568 1.89783 1.92435 1.92802 1.91739 1.90038 1.89806 1.89507 1.92921 1.91178 1.93250 1.89221 1.90213 1.89523 -1.04748 3.04655 1.27130 -0.85370 1.29353 -3.13295 0.24678 -2.02166 2.50713 -0.27707 2.87384 1.92645 -2.24923 -0.20937 -1.62270 0.53582 2.55813 0.02030 -3.11997 3.13230 -0.01919 -0.00659 3.13367 -0.00876 3.13862 1.03723 -2.10314 -1.12824 2.01457 3.09957 -0.04080 -1.05562 3.12798 1.03508 1.10120 -0.99839 -3.09129 -3.08546 1.09814 -0.99476 -1.01596 -3.10974 1.08255 3.10981 1.01604 -1.07487 1.01011 -1.08366 3.10862 3.13724 -0.00877 0.00540 -3.14061 0.00926 -3.12782 -3.13845 0.00766 1.01871 3.13620 -1.03066 -2.11705 0.00044 2.11677 -1.11368 0.98764 3.07787 3.13599 -1.04588 1.04435 1.00598 3.10730 -1.08565 1.13085 -3.06845 -0.97878 -0.99416 1.08973 -3.10379 -3.13517 -1.05129 1.03838 -0.00003 -0.00001 0.00003 0.00000 -0.00005 0.00001 0.00001 0.00005 -0.00000 -0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 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 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0.00004 0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00010 -0.00001 -0.00002 -0.00004 -0.00006 0.00011 0.00019 0.00011 -0.00006 -0.00007 -0.00004 -0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00008 -0.00006 -0.00002 -0.00007 0.00000 -0.00000 0.00000 0.00005 0.00002 -0.00000 -0.00002 -0.00003 0.00002 -0.00000 0.00003 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00005 -0.00004 0.00004 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00003 0.00005 -0.00002 0.00004 0.00010 -0.00002 0.00006 0.00035 0.00041 0.00035 -0.00002 0.00001 0.00005 0.00010 0.00002 -0.00040 -0.00040 -0.00041 0.00007 0.00001 0.00001 -0.00017 0.00007 0.00004 0.00012 0.00011 -0.00013 0.00000 0.00001 -0.00005 0.00017 0.00000 0.00022 -0.00003 0.00019 0.00003 0.00007 0.00005 -0.00002 0.00003 -0.00000 0.00004 0.00008 0.00005 0.00010 0.00009 0.00008 0.00017 0.00015 0.00014 0.00011 0.00010 0.00009 0.00006 0.00002 -0.00002 -0.00007 -0.00004 0.00000 -0.00005 -0.00000 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00002 -0.00000 -0.00000 -0.00001 -0.00004 -0.00003 0.00005 0.00003 0.00003 -0.00006 -0.00002 0.00001 -0.00002 0.00002 0.00004 0.00001 0.00005 0.00008 -0.00007 -0.00004 0.00002 -0.00003 -0.00012 0.00007 0.00009 0.00007 -0.00005 -0.00008 0.00004 0.00003 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00013 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00005 -0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00008 0.00008 0.00002 0.00003 -0.00004 -0.00000 0.00019 0.00002 0.00007 0.00007 0.00003 -0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00001 -0.00003 -0.00006 0.00008 0.00005 0.00005 0.00003 -0.00005 -0.00004 -0.00004 0.00003 0.00003 0.00006 -0.00003 -0.00004 -0.00005 0.00005 0.00003 -0.00008 -0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00004 0.00004 0.00002 0.00003 -0.00004 -0.00002 -0.00004 0.00007 -0.00005 -0.00004 0.00001 0.00002 -0.00003 0.00007 -0.00007 -0.00005 0.00006 0.00000 -0.00002 0.00007 0.00006 -0.00003 -0.00000 -0.00006 -0.00006 0.00010 -0.00005 0.00005 -0.00005 0.00000 -0.00007 0.00005 -0.00002 -0.00002 0.00052 0.00049 0.00045 0.00017 0.00030 0.00028 -0.00010 -0.00005 -0.00041 -0.00038 -0.00046 0.00020 0.00028 0.00019 -0.00005 0.00011 0.00009 0.00004 0.00004 -0.00013 -0.00000 -0.00006 0.00015 0.00030 0.00010 0.00025 0.00011 0.00026 0.00004 0.00004 0.00004 0.00007 0.00007 0.00007 0.00007 0.00006 0.00007 0.00013 0.00013 0.00014 0.00010 0.00011 0.00011 0.00012 0.00012 0.00012 -0.00006 -0.00005 -0.00001 0.00001 -0.00001 -0.00003 0.00005 0.00003 0.00011 0.00010 0.00009 0.00005 0.00005 0.00004 -0.00010 -0.00001 -0.00006 -0.00010 -0.00001 -0.00006 -0.00009 -0.00000 -0.00005 0.00014 0.00011 0.00003 0.00014 0.00011 0.00003 0.00013 0.00010 0.00002 3.66018 3.14451 3.01571 3.00666 2.57204 2.75433 2.75426 2.54423 2.49277 2.51551 2.54868 2.85944 2.90614 2.90669 2.06475 2.06421 2.06648 2.06575 2.06620 2.06636 2.06345 2.63557 2.62307 2.83796 2.04287 2.06574 2.06186 2.06595 2.86345 2.06210 2.06524 2.86378 2.05968 2.06018 2.06254 2.06386 2.06740 2.06281 2.06765 2.06389 1.99893 2.05707 2.08603 1.70461 1.82804 1.73214 2.16099 2.11530 2.16037 2.03310 2.05204 1.93171 1.93067 1.85083 1.94578 1.90365 1.89829 2.18518 2.03843 2.05957 1.93480 1.92328 1.94061 1.89604 1.87987 1.88769 1.94223 1.92362 1.92970 1.88737 1.88793 1.89153 2.07854 2.05183 2.15278 2.11760 2.03359 2.13198 2.02547 2.11106 2.14664 1.91605 1.95426 1.91546 1.90396 1.86869 1.90336 1.90892 1.83882 1.91564 1.95769 1.94259 1.89722 1.92785 1.90109 1.81691 1.95856 1.95568 1.89781 1.92443 1.92808 1.91737 1.90038 1.89800 1.89501 1.92931 1.91173 1.93255 1.89216 1.90214 1.89517 -1.04743 3.04653 1.27128 -0.85318 1.29401 -3.13250 0.24694 -2.02136 2.50741 -0.27718 2.87379 1.92605 -2.24961 -0.20983 -1.62250 0.53610 2.55832 0.02025 -3.11986 3.13239 -0.01915 -0.00655 3.13354 -0.00876 3.13856 1.03739 -2.10283 -1.12815 2.01482 3.09968 -0.04054 -1.05558 3.12801 1.03512 1.10127 -0.99832 -3.09122 -3.08539 1.09820 -0.99469 -1.01583 -3.10960 1.08269 3.10991 1.01614 -1.07475 1.01023 -1.08354 3.10875 3.13717 -0.00881 0.00539 -3.14060 0.00925 -3.12785 -3.13840 0.00769 1.01882 3.13630 -1.03056 -2.11699 0.00049 2.11681 -1.11378 0.98763 3.07782 3.13589 -1.04589 1.04430 1.00589 3.10730 -1.08570 1.13099 -3.06833 -0.97875 -0.99402 1.08984 -3.10376 -3.13505 -1.05119 1.03840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.000871 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.070400e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9369 1.664 1.5958 1.5911 1.3611 1.4575 1.4574 1.3463 1.3191 1.3312 1.3487 1.5131 1.5379 1.5382 1.0926 1.0923 1.0935 1.0931 1.0934 1.0935 1.0919 1.3946 1.3881 1.5018 1.081 1.0931 1.0911 1.0932 1.5153 1.0912 1.0929 1.5155 1.0899 1.0902 1.0914 1.0921 1.094 1.0916 1.0941 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.5348 117.8569 119.5195 97.665 104.7414 99.2447 123.8046 121.1964 123.7762 116.4841 117.5715 110.679 110.619 106.0452 111.4826 109.073 108.7642 125.2034 116.7969 117.9997 110.8535 110.1932 111.1871 108.6379 107.7109 108.1592 111.2802 110.2134 110.5606 108.1403 108.1723 108.3796 119.0886 117.5595 123.3496 121.3302 116.5152 122.1537 116.0495 120.954 122.996 109.7795 111.9697 109.7459 109.0909 107.0695 109.0568 109.3687 105.3592 109.7606 112.1664 111.3009 108.7044 110.4533 108.9283 104.1039 112.2143 112.0524 108.7379 110.2572 110.4674 109.8586 108.8839 108.7508 108.5792 110.5355 109.5367 110.7239 108.4155 108.9843 108.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 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 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -60.016 174.5543 72.8402 -48.9135 74.1135 -179.5047 14.1393 -115.8329 143.6481 -15.8752 164.659 110.3777 -128.8715 -11.9962 -92.9741 30.7004 146.5698 1.1633 -178.7611 179.4674 -1.0995 -0.3777 179.5459 -0.5018 179.8298 59.4291 -120.5009 -64.6435 115.4265 177.5924 -2.3376 -60.4826 179.2199 59.3056 63.094 -57.2035 -177.1178 -176.784 62.9185 -56.9958 -58.2104 -178.1748 62.0254 178.1789 58.2145 -61.5853 57.8752 -62.0892 178.111 179.7504 -0.5024 0.3092 -179.9435 0.5307 -179.2109 -179.8197 0.4387 58.3676 179.6908 -59.0523 -121.2979 0.0253 121.2822 -63.8089 56.5877 176.3492 179.679 -59.9244 59.8371 57.6386 178.0352 -62.2033 64.7931 -175.8091 -56.0801 -56.9611 62.4367 -177.8343 -179.6322 -60.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0429451213 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 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6.178859 6.629857 7.780968 1.772936 0.000000 4.562290 3.875216 5.221571 4.199355 2.676845 5.456291 7.751070 6.603717 6.536536 6.412174 5.978115 5.872014 8.044305 7.224498 9.512008 5.512895 2.158904 5.656203 1.092157 7.677230 5.438248 6.780581 7.163879 6.476977 6.386389 4.890307 7.728197 10.115758 9.838981 9.870633 6.122385 6.072626 3.078361 2.521611 5.331283 5.356611 6.743846 1.777648 1.775329 0.000000 C12H21N2O3PS 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 0 283.17876099999984 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0.4400705 0.2246898 0.1720780 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= 574 574 574 574 574 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= 1.11D-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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 -1.09870424e-01 -4.04141277e-01 -3.58197879e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000999660 -0.003400926 -0.013807493 -0.001313195 0.001554468 0.004305586 -0.007323606 0.008115592 0.002967312 -0.001328431 -0.003601596 0.006009336 0.000461653 0.004145101 0.004845190 -0.008047079 -0.008218741 -0.000059357 0.011863969 -0.003232297 -0.001680348 0.002740101 -0.001402108 -0.000675387 0.001135105 -0.006743326 -0.001314716 -0.001681045 -0.001900635 -0.004138435 -0.000968127 -0.003205605 0.003272495 0.007899477 0.004665050 0.000712127 0.001680440 0.007238648 0.001098830 -0.001439097 0.004932810 0.001295430 0.002680933 0.003374264 0.000479385 -0.003720500 0.010629620 -0.004598602 0.002184024 -0.012152309 -0.000254329 -0.003596153 -0.000732064 -0.001786539 -0.003582546 -0.001576117 -0.000825240 0.000765379 0.000428756 -0.000015285 -0.001411511 0.000488527 0.000861164 0.000578715 -0.002111852 -0.000133569 0.000709779 0.001556166 -0.001403715 0.001100710 0.000980278 0.001685036 0.000561892 -0.001980598 -0.000794875 -0.001736493 0.000842052 -0.000072735 -0.001236616 0.000225277 0.000098627 0.000953461 -0.000679577 -0.001972386 -0.000964390 0.001926402 0.000389863 0.001197950 -0.001280628 0.001512091 0.000172717 0.000287692 0.001778580 0.001728772 -0.001233135 0.000200720 0.000787108 0.001477827 -0.000192103 0.000554386 0.000700941 0.001312268 0.000773635 -0.001544157 -0.000506854 -0.000238452 -0.000667204 0.002219214 -0.000768033 0.002210250 -0.001308751 -0.000347353 0.001239455 -0.001052732 0.000538776 -0.002566063 -0.000360340 -0.000366696 0.001209763 0.001910536 0.013807493 0.003470611 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1545.06089983612 -1545.06093256159 -0.000032725462 -1545.06093232371 0.000000237875 -1545.06093293852 -0.000000614807 -1545.06093296120 -0.000000022679 -1545.06093296652 -0.000000005326 -1545.06093296750 -0.000000000975 -1545.06093296740 0.000000000097 -1545.06093296747 -0.000000000074 -1545.06093296745 0.000000000019 -1545.06093297 10 1.540589535412e+03 -7.409847097179e+03 2.437905805842e+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) PT33340.300S 2024-09-20T19:25:27.000 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.146624 -0.029753 -0.044136 0.063352 0.003582 0.199721 0.024148 0.202500 -0.846570 -0.522869 -0.477573 -0.182841 0.076700 0.032946 -0.177284 -0.225983 -0.298258 -0.489895 -0.438364 0.152477 0.168376 0.131211 0.144013 0.142423 0.136140 0.141170 0.130689 0.162402 0.138937 0.162582 0.168898 0.203984 0.189676 0.165156 0.171936 0.150827 0.140585 0.178291 0.143353 0.154074 -0.00000 -88.80869 -77.21033 -19.18057 -19.16186 -19.16040 -14.32221 -14.31445 -10.29482 -10.25245 -10.24189 -10.23906 -10.23758 -10.19196 -10.18118 -10.17926 -10.16972 -10.16765 -10.16292 -10.15872 -7.89675 -6.69012 -5.86126 -5.85341 -5.85307 -4.85271 -4.85186 -4.85040 -1.11677 -1.07116 -1.04739 -0.99478 -0.89951 -0.83042 -0.79392 -0.78143 -0.76600 -0.74605 -0.72983 -0.68797 -0.67451 -0.66612 -0.65187 -0.63485 -0.58889 -0.58058 -0.55197 -0.54141 -0.52325 -0.49700 -0.48809 -0.48265 -0.47534 -0.46648 -0.45315 -0.44718 -0.44046 -0.43344 -0.42745 -0.42146 -0.41960 -0.41234 -0.40412 -0.39687 -0.39607 -0.39199 -0.38592 -0.37713 -0.37259 -0.36285 -0.34959 -0.34632 -0.34180 -0.33651 -0.33272 -0.31981 -0.30876 -0.30375 -0.27723 -0.26935 -0.25025 -0.24440 -0.04330 -0.03461 -0.00426 0.00547 0.00650 0.01691 0.01829 0.02294 0.02508 0.03088 0.03591 0.03755 0.03905 0.04301 0.04561 0.04901 0.05405 0.05832 0.06099 0.06163 0.06775 0.06941 0.07276 0.07720 0.07896 0.08130 0.08477 0.08754 0.09156 0.09513 0.09884 0.10027 0.10238 0.10691 0.11039 0.11516 0.11778 0.12094 0.12277 0.12548 0.12812 0.13199 0.13422 0.14135 0.14435 0.14535 0.15125 0.15647 0.15935 0.16326 0.16641 0.16994 0.17415 0.17630 0.18000 0.18271 0.18639 0.18909 0.19019 0.19392 0.19766 0.19949 0.20292 0.20528 0.20956 0.21219 0.21960 0.22262 0.22498 0.22861 0.22914 0.23129 0.23637 0.23733 0.23921 0.24272 0.24496 0.24810 0.25204 0.25716 0.26110 0.26658 0.26940 0.27190 0.27600 0.28052 0.28160 0.28363 0.28612 0.29553 0.29747 0.30043 0.30271 0.30812 0.31153 0.31740 0.32018 0.32541 0.33139 0.33759 0.34066 0.34905 0.35212 0.35667 0.36007 0.36317 0.37043 0.37268 0.37628 0.37954 0.38721 0.39074 0.39385 0.39946 0.41230 0.41608 0.41869 0.42630 0.42833 0.43841 0.44327 0.44723 0.44967 0.45542 0.45934 0.47035 0.47290 0.47884 0.49040 0.49223 0.50250 0.51071 0.51237 0.52543 0.53699 0.54437 0.54674 0.55751 0.55904 0.56430 0.57534 0.58120 0.59538 0.60174 0.60644 0.60973 0.61542 0.61894 0.62732 0.63110 0.63594 0.64036 0.64344 0.64936 0.65954 0.66419 0.66650 0.67513 0.68358 0.68584 0.69137 0.69707 0.70403 0.70950 0.71487 0.71866 0.72064 0.72442 0.72888 0.73581 0.74460 0.74614 0.75256 0.75576 0.76168 0.77335 0.77740 0.78912 0.79755 0.80664 0.82128 0.82478 0.84696 0.85336 0.85895 0.87000 0.87672 0.89371 0.89994 0.90481 0.91637 0.92379 0.93734 0.94588 0.95721 0.96220 0.97102 0.97644 0.98222 0.98709 0.99037 1.00211 1.00839 1.01599 1.02483 1.03377 1.04466 1.05876 1.06333 1.07454 1.08080 1.11174 1.12172 1.13932 1.14762 1.14869 1.16689 1.18016 1.18364 1.19078 1.20506 1.22114 1.23239 1.24664 1.25183 1.26239 1.26311 1.27793 1.28199 1.29090 1.30173 1.32659 1.34462 1.37069 1.38429 1.39812 1.40338 1.41210 1.44569 1.44612 1.45232 1.46171 1.46324 1.47258 1.47700 1.48580 1.49304 1.50492 1.52847 1.53849 1.54449 1.54968 1.55086 1.55306 1.55489 1.55692 1.55857 1.56131 1.58104 1.58659 1.59208 1.59777 1.60550 1.61517 1.62402 1.62606 1.64115 1.64275 1.65327 1.65835 1.66392 1.67240 1.67839 1.67987 1.68448 1.70186 1.71168 1.72592 1.74032 1.75082 1.75531 1.76041 1.77088 1.78193 1.78618 1.79666 1.80840 1.81143 1.82406 1.82730 1.83774 1.85186 1.85469 1.86055 1.86782 1.87882 1.88026 1.91247 1.93442 1.94354 1.94975 1.95928 1.96683 1.97364 1.98935 1.99563 2.02215 2.02548 2.04481 2.04925 2.05896 2.06498 2.09901 2.10964 2.11859 2.12674 2.13754 2.15791 2.16542 2.17053 2.19001 2.22276 2.23916 2.27075 2.27688 2.28328 2.30322 2.30739 2.31018 2.31763 2.33532 2.34500 2.36211 2.37231 2.43490 2.44556 2.45216 2.45816 2.46627 2.47606 2.48450 2.49344 2.49914 2.50502 2.51081 2.51396 2.52366 2.53003 2.53611 2.56064 2.56883 2.57360 2.58094 2.58671 2.59163 2.59956 2.61659 2.62238 2.62524 2.63779 2.64717 2.65440 2.67771 2.68011 2.68897 2.70427 2.70655 2.71796 2.72573 2.73942 2.75406 2.77303 2.78380 2.78756 2.79759 2.80198 2.83025 2.84432 2.85010 2.86267 2.87442 2.88139 2.88766 2.89479 2.89856 2.92187 2.94256 2.95921 2.96073 2.98821 2.99418 3.00493 3.00665 3.01708 3.02004 3.07629 3.08215 3.10206 3.12723 3.13681 3.14210 3.16531 3.22373 3.25991 3.27268 3.28071 3.31443 3.34652 3.41338 3.45275 3.48082 3.49565 3.55837 3.71858 3.78607 3.78735 3.79207 3.80162 3.80892 3.81279 3.81452 3.81906 3.81953 3.83272 3.83664 3.86660 3.90025 3.95422 3.97694 3.98051 3.98942 4.00956 4.05999 4.17410 4.21763 4.22525 4.23145 4.29375 4.32884 4.49740 4.57112 4.94666 5.03461 5.07607 5.10729 5.12436 5.12536 5.20928 5.32023 5.43746 5.51758 5.73004 7.25129 8.02725 13.98048 14.01867 14.05242 17.39065 17.43208 17.51480 23.73790 23.84293 23.85112 23.86051 23.90629 23.93301 23.96731 23.97166 23.97254 23.98037 24.00837 24.10335 35.63665 35.72154 49.90511 49.92524 49.95178 163.37168 189.22981 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.125560 0.039370 -0.045591 0.046578 0.004712 0.208308 0.037793 -0.119207 -0.759131 -0.519201 -0.469071 0.566439 0.397394 -0.862109 -0.211807 -0.200205 -0.267991 -0.535690 -0.479394 0.153986 0.162943 0.132241 0.145528 0.143199 0.136950 0.137354 0.132849 0.163957 0.140222 0.163210 0.174961 0.203365 0.187201 0.167200 0.174480 0.153733 0.141845 0.180207 0.144006 0.154927 -0.00000 4.51290562e-02 -4.92063071e-01 -4.36627212e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1147 -1.2507 -1.1098 1.6760 -126.8427 -112.6824 -136.6863 1.8747 -0.2805 -1.5763 -1.4389 12.7214 -11.2825 1.8747 -0.2805 -1.5763 -65.6739 -18.9958 -12.4197 -2.0781 -33.1456 -4.2508 4.7926 0.2233 -11.6698 8.1201 -5617.3575 -2624.9950 -778.0241 79.3824 -2.8065 -28.4696 -3.7368 22.3740 -6.2300 -1246.8546 -1082.8959 -595.0205 0.6873 13.4792 -1.0536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1545.060933 7.206E-9 1.883E-5 -1.2415728,9.6195444,-8.3779717,0.3981631,0.1532097,-1.2347742 C01 [X(C12H21N2O3P1S1)] 0.1162199 0.4793802 0.4375998 0.000011391 0.000011605 0.000030462 -0.000009504 -0.000009103 -0.000033791 0.000054898 -0.000048469 -0.000030780 0.000016467 0.000028465 0.000030463 -0.000015526 0.000006739 -0.000014558 -0.000040300 0.000009940 -0.000009083 -0.000006829 -0.000045043 -0.000009477 -0.000019200 -0.000021798 -0.000009611 0.000072217 0.000016075 0.000020491 0.000012018 0.000010511 0.000016572 0.000005707 0.000016494 -0.000015172 -0.000096975 -0.000009004 0.000025254 -0.000001113 0.000036422 0.000001513 0.000035030 0.000025631 0.000001554 -0.000009330 -0.000009633 0.000003759 -0.000038627 -0.000005490 -0.000014235 -0.000004548 -0.000030260 0.000005847 0.000021196 -0.000008412 0.000009616 0.000010955 0.000025211 -0.000003676 0.000006830 0.000001249 -0.000002442 -0.000007892 -0.000000293 -0.000002404 -0.000001297 -0.000007894 -0.000006197 0.000001790 0.000004582 -0.000009906 0.000000833 0.000000444 0.000007047 0.000001407 -0.000009948 -0.000001742 -0.000009478 -0.000002811 0.000002985 0.000001654 0.000002891 0.000002171 0.000005487 0.000002104 -0.000003910 -0.000001166 0.000007059 0.000004778 0.000007121 -0.000001621 0.000007274 0.000001468 0.000002933 0.000007703 0.000009070 0.000000882 0.000002534 0.000006093 0.000007669 -0.000001695 0.000004272 0.000000841 0.000002031 -0.000004853 -0.000001352 -0.000006738 -0.000007285 -0.000000395 0.000003092 -0.000002175 0.000011281 -0.000003374 -0.000006750 -0.000002121 -0.000006397 0.000003516 -0.000012661 -0.000002193 -0.000006569 -0.000002721 0.000002235 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8447,-.1088,-1.7977;-1.7581,.3722,.0766;-.4602,1.3302,.4848;-2.9084,1.3127,.6589;-1.7799,-.7724,1.1815;1.1195,-.3117,.1012;3.4257,.2513,-.0231;2.7469,-2.07,-.345;2.419,-.6183,-.0721;2.0391,-2.5561,-1.6208;2.3852,-2.9443,.8678;.8382,.9594,.3136;3.1228,1.5444,.2114;1.8092,1.958,.3851;4.2766,2.5042,.2656;-3.2963,2.5412,-.0226;-1.5651,-2.1842,.8901;-4.6828,2.3736,-.6104;-2.8885,-2.8831,.652;3.8279,-2.1118,-.4984;.9546,-2.4728,-1.5196;2.2923,-3.6014,-1.8181;2.3386,-1.9633,-2.489;2.9149,-2.6156,1.766;2.6545,-3.9865,.676;1.3129,-2.8971,1.0683;1.5349,2.9886,.5619;4.8282,2.4732,-.6776;3.9479,3.5275,.4533;4.9715,2.2022,1.0538;-3.2647,3.3185,.7426;-2.5633,2.7816,-.7967;-.8938,-2.2706,.0357;-1.0552,-2.5637,1.7758;-4.6777,1.5942,-1.3745;-5.3974,2.0999,.1689;-5.0086,3.3124,-1.0678;-3.374,-2.4893,-.2428;-2.7161,-3.9541,.5088;-3.5555,-2.749,1.5064; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Diazinon CONF18 gas EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8447,-.1088,-1.7977;-1.7581,.3722,.0766;-.4602,1.3302,.4848;-2.9084,1.3127,.6589;-1.7799,-.7724,1.1815;1.1195,-.3117,.1012;3.4257,.2513,-.0231;2.7469,-2.07,-.345;2.419,-.6183,-.0721;2.0391,-2.5561,-1.6208;2.3852,-2.9443,.8678;.8382,.9594,.3136;3.1228,1.5444,.2114;1.8092,1.958,.3851;4.2766,2.5042,.2656;-3.2963,2.5412,-.0226;-1.5651,-2.1842,.8901;-4.6828,2.3736,-.6104;-2.8885,-2.8831,.652;3.8279,-2.1118,-.4984;.9546,-2.4728,-1.5196;2.2923,-3.6014,-1.8181;2.3386,-1.9633,-2.489;2.9149,-2.6156,1.766;2.6545,-3.9865,.676;1.3129,-2.8971,1.0683;1.5349,2.9886,.5619;4.8282,2.4732,-.6776;3.9479,3.5275,.4533;4.9715,2.2022,1.0538;-3.2647,3.3185,.7426;-2.5633,2.7816,-.7967;-.8938,-2.2706,.0357;-1.0552,-2.5637,1.7758;-4.6777,1.5942,-1.3745;-5.3974,2.0999,.1689;-5.0086,3.3124,-1.0678;-3.374,-2.4893,-.2428;-2.7161,-3.9541,.5088;-3.5555,-2.749,1.5064; Optimization Diazinon CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9369 1.664 1.5958 1.5911 1.3611 1.4575 1.4574 1.3463 1.3191 1.3312 1.3487 1.5131 1.5379 1.5382 1.0926 1.0923 1.0935 1.0931 1.0934 1.0935 1.0919 1.3946 1.3881 1.5018 1.081 1.0931 1.0911 1.0932 1.5153 1.0912 1.0929 1.5155 1.0899 1.0902 1.0914 1.0921 1.094 1.0916 1.0941 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.5348 117.8569 119.5195 97.665 104.7414 99.2447 123.8046 121.1964 123.7762 116.4841 117.5715 110.679 110.619 106.0452 111.4826 109.073 108.7642 125.2034 116.7969 117.9997 110.8535 110.1932 111.1871 108.6379 107.7109 108.1592 111.2802 110.2134 110.5606 108.1403 108.1723 108.3796 119.0886 117.5595 123.3496 121.3302 116.5152 122.1537 116.0495 120.954 122.996 109.7795 111.9697 109.7459 109.0909 107.0695 109.0568 109.3687 105.3592 109.7606 112.1664 111.3009 108.7044 110.4533 108.9283 104.1039 112.2143 112.0524 108.7379 110.2572 110.4674 109.8586 108.8839 108.7508 108.5792 110.5355 109.5367 110.7239 108.4155 108.9843 108.5888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 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 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -60.016 174.5543 72.8402 -48.9135 74.1135 -179.5047 14.1393 -115.8329 143.6481 -15.8752 164.659 110.3777 -128.8715 -11.9962 -92.9741 30.7004 146.5698 1.1633 -178.7611 179.4674 -1.0995 -0.3777 179.5459 -0.5018 179.8298 59.4291 -120.5009 -64.6435 115.4265 177.5924 -2.3376 -60.4826 179.2199 59.3056 63.094 -57.2035 -177.1178 -176.784 62.9185 -56.9958 -58.2104 -178.1748 62.0254 178.1789 58.2145 -61.5853 57.8752 -62.0892 178.111 179.7504 -0.5024 0.3092 -179.9435 0.5307 -179.2109 -179.8197 0.4387 58.3676 179.6908 -59.0523 -121.2979 0.0253 121.2822 -63.8089 56.5877 176.3492 179.679 -59.9244 59.8371 57.6386 178.0352 -62.2033 64.7931 -175.8091 -56.0801 -56.9611 62.4367 -177.8343 -179.6322 -60.2345 59.4946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00144 0.00209 0.00238 0.00276 0.00285 0.00288 0.00306 0.00512 0.00747 0.01159 0.01502 0.02011 0.02077 0.02606 0.02717 0.03522 0.04059 0.04154 0.04381 0.04388 0.04462 0.04473 0.04482 0.04529 0.04562 0.04578 0.04600 0.04625 0.04662 0.04910 0.05115 0.05475 0.05709 0.06189 0.06215 0.09446 0.09543 0.10679 0.11455 0.11914 0.12084 0.12304 0.12313 0.12419 0.12435 0.12513 0.12526 0.12935 0.13097 0.13294 0.13365 0.14071 0.14185 0.14459 0.14556 0.14995 0.15257 0.15841 0.16583 0.16646 0.16717 0.16944 0.17958 0.18386 0.20109 0.20465 0.21775 0.22011 0.22867 0.23557 0.24106 0.24423 0.26960 0.27944 0.28295 0.28376 0.28790 0.29831 0.30830 0.31303 0.31409 0.32083 0.32151 0.33092 0.33145 0.33271 0.33293 0.33333 0.33370 0.33469 0.33497 0.33592 0.33697 0.33783 0.33867 0.34082 0.34201 0.34262 0.34352 0.34364 0.34420 0.34962 0.35140 0.36346 0.37349 0.39331 0.42691 0.43749 0.45631 0.49669 0.52031 0.56363 0.67802 Angle between quadratic step and forces= 76.67 degrees. 1 2 3 0.00182002 0.00000311 0.00000000 0.00000146 0.00000001 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 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 3.66025 3.14455 3.01570 3.00669 2.57215 2.75426 2.75417 2.54417 2.49282 2.51559 2.54864 2.85941 2.90618 2.90673 2.06473 2.06420 2.06646 2.06573 2.06618 2.06634 2.06342 2.63544 2.62307 2.83797 2.04287 2.06573 2.06184 2.06593 2.86350 2.06209 2.06523 2.86384 2.05969 2.06017 2.06253 2.06385 2.06737 2.06280 2.06762 2.06388 1.99901 2.05699 2.08601 1.70458 1.82808 1.73215 2.16080 2.11528 2.16030 2.03303 2.05201 1.93171 1.93066 1.85084 1.94574 1.90368 1.89829 2.18521 2.03849 2.05948 1.93476 1.92323 1.94058 1.89609 1.87991 1.88773 1.94221 1.92359 1.92965 1.88740 1.88796 1.89158 2.07849 2.05180 2.15286 2.11761 2.03357 2.13198 2.02545 2.11105 2.14669 1.91601 1.95424 1.91543 1.90400 1.86871 1.90340 1.90884 1.83887 1.91568 1.95767 1.94257 1.89725 1.92777 1.90116 1.81696 1.95851 1.95568 1.89783 1.92435 1.92802 1.91739 1.90038 1.89806 1.89507 1.92921 1.91178 1.93250 1.89221 1.90213 1.89523 -1.04748 3.04655 1.27130 -0.85370 1.29353 -3.13295 0.24678 -2.02166 2.50713 -0.27707 2.87384 1.92645 -2.24923 -0.20937 -1.62270 0.53582 2.55813 0.02030 -3.11997 3.13230 -0.01919 -0.00659 3.13367 -0.00876 3.13862 1.03723 -2.10314 -1.12824 2.01457 3.09957 -0.04080 -1.05562 3.12798 1.03508 1.10120 -0.99839 -3.09129 -3.08546 1.09814 -0.99476 -1.01596 -3.10974 1.08255 3.10981 1.01604 -1.07487 1.01011 -1.08366 3.10862 3.13724 -0.00877 0.00540 -3.14061 0.00926 -3.12782 -3.13845 0.00766 1.01871 3.13620 -1.03066 -2.11705 0.00044 2.11677 -1.11368 0.98764 3.07787 3.13599 -1.04588 1.04435 1.00598 3.10730 -1.08565 1.13085 -3.06845 -0.97878 -0.99416 1.08973 -3.10379 -3.13517 -1.05129 1.03838 -0.00003 -0.00001 0.00003 0.00000 -0.00005 0.00001 0.00001 0.00005 -0.00000 -0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00004 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00013 -0.00000 0.00004 -0.00002 -0.00026 0.00003 0.00010 0.00017 -0.00001 -0.00012 0.00013 0.00006 -0.00005 -0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00020 -0.00006 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00001 0.00005 0.00002 -0.00024 0.00034 -0.00002 -0.00008 0.00019 -0.00020 0.00053 0.00018 0.00009 -0.00000 -0.00001 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00003 0.00005 -0.00007 0.00003 0.00005 0.00003 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00004 0.00012 -0.00004 -0.00008 -0.00002 -0.00002 0.00003 0.00006 -0.00004 -0.00003 0.00001 -0.00000 0.00004 -0.00006 -0.00002 0.00003 0.00037 -0.00032 -0.00008 -0.00006 0.00012 -0.00006 -0.00007 -0.00006 -0.00000 0.00008 0.00006 -0.00002 0.00014 0.00001 -0.00010 0.00003 -0.00005 -0.00004 0.00007 -0.00006 0.00004 0.00000 -0.00000 -0.00005 -0.00006 -0.00031 -0.00011 0.00292 0.00274 0.00289 0.00252 0.00269 0.00279 0.00033 0.00025 -0.00456 -0.00461 -0.00489 -0.00103 -0.00102 -0.00107 -0.00010 0.00004 0.00000 0.00008 0.00006 -0.00008 -0.00001 0.00003 -0.00034 -0.00021 -0.00045 -0.00032 -0.00037 -0.00024 -0.00005 -0.00004 -0.00003 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00025 0.00025 0.00025 0.00015 0.00015 0.00015 0.00015 0.00016 0.00016 0.00005 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00006 0.00107 0.00101 0.00106 0.00110 0.00104 0.00110 -0.00025 -0.00011 -0.00022 -0.00005 0.00008 -0.00002 -0.00002 0.00011 0.00001 0.00010 0.00011 0.00003 0.00017 0.00018 0.00010 0.00010 0.00010 0.00003 -0.00013 -0.00000 0.00004 -0.00002 -0.00026 0.00003 0.00010 0.00017 -0.00001 -0.00012 0.00013 0.00006 -0.00005 -0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00020 -0.00006 -0.00002 0.00001 0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00002 0.00004 0.00001 0.00005 0.00002 -0.00024 0.00034 -0.00002 -0.00008 0.00019 -0.00020 0.00053 0.00018 0.00009 -0.00000 -0.00001 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00003 0.00005 -0.00007 0.00003 0.00005 0.00003 0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00002 0.00006 -0.00002 -0.00004 -0.00004 0.00012 -0.00004 -0.00008 -0.00002 -0.00002 0.00003 0.00006 -0.00004 -0.00003 0.00001 -0.00000 0.00004 -0.00006 -0.00002 0.00003 0.00037 -0.00032 -0.00008 -0.00006 0.00012 -0.00006 -0.00007 -0.00006 -0.00000 0.00008 0.00006 -0.00002 0.00014 0.00001 -0.00010 0.00003 -0.00005 -0.00004 0.00007 -0.00006 0.00004 0.00000 -0.00000 -0.00005 -0.00006 -0.00031 -0.00011 0.00292 0.00274 0.00289 0.00252 0.00269 0.00279 0.00033 0.00025 -0.00456 -0.00461 -0.00489 -0.00103 -0.00102 -0.00107 -0.00010 0.00004 0.00000 0.00008 0.00006 -0.00008 -0.00001 0.00003 -0.00034 -0.00021 -0.00045 -0.00032 -0.00037 -0.00024 -0.00005 -0.00004 -0.00003 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00025 0.00025 0.00025 0.00015 0.00015 0.00015 0.00015 0.00016 0.00016 0.00005 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 -0.00004 -0.00006 0.00107 0.00101 0.00106 0.00110 0.00104 0.00110 -0.00025 -0.00011 -0.00022 -0.00005 0.00008 -0.00002 -0.00002 0.00011 0.00001 0.00010 0.00011 0.00003 0.00017 0.00018 0.00010 0.00010 0.00010 0.00003 3.66011 3.14455 3.01574 3.00667 2.57190 2.75428 2.75427 2.54434 2.49281 2.51548 2.54877 2.85947 2.90613 2.90670 2.06476 2.06422 2.06649 2.06576 2.06620 2.06637 2.06345 2.63564 2.62301 2.83795 2.04288 2.06577 2.06186 2.06595 2.86349 2.06209 2.06526 2.86378 2.05967 2.06019 2.06253 2.06387 2.06741 2.06281 2.06767 2.06390 1.99877 2.05734 2.08598 1.70450 1.82827 1.73195 2.16133 2.11545 2.16039 2.03303 2.05200 1.93177 1.93064 1.85078 1.94580 1.90366 1.89826 2.18526 2.03842 2.05951 1.93481 1.92326 1.94060 1.89603 1.87989 1.88770 1.94222 1.92361 1.92971 1.88738 1.88793 1.89154 2.07861 2.05176 2.15278 2.11759 2.03356 2.13202 2.02551 2.11101 2.14666 1.91603 1.95424 1.91547 1.90394 1.86870 1.90343 1.90922 1.83855 1.91560 1.95761 1.94268 1.89719 1.92770 1.90110 1.81696 1.95859 1.95574 1.89781 1.92449 1.92803 1.91729 1.90041 1.89801 1.89503 1.92927 1.91172 1.93254 1.89221 1.90213 1.89518 -1.04754 3.04624 1.27119 -0.85078 1.29627 -3.13006 0.24929 -2.01897 2.50992 -0.27675 2.87409 1.92190 -2.25385 -0.21426 -1.62374 0.53481 2.55706 0.02021 -3.11993 3.13230 -0.01911 -0.00653 3.13359 -0.00876 3.13865 1.03689 -2.10335 -1.12869 2.01425 3.09921 -0.04104 -1.05567 3.12794 1.03505 1.10120 -0.99837 -3.09126 -3.08547 1.09815 -0.99475 -1.01571 -3.10948 1.08280 3.10996 1.01619 -1.07472 1.01027 -1.08350 3.10878 3.13728 -0.00871 0.00536 -3.14062 0.00925 -3.12784 -3.13849 0.00760 1.01978 3.13720 -1.02959 -2.11594 0.00148 2.11787 -1.11392 0.98753 3.07766 3.13593 -1.04580 1.04433 1.00596 3.10741 -1.08564 1.13096 -3.06834 -0.97875 -0.99399 1.08990 -3.10369 -3.13508 -1.05119 1.03840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.008207 0.001820 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.798647e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1886.3334092573 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 -0.0425862991 0.000000 1.936919 0.000000 3.032718 1.664025 0.000000 3.031005 1.595837 2.454397 0.000000 3.052881 1.591074 2.578350 2.427763 0.000000 3.526065 2.957882 2.310546 4.378756 3.128257 0.000000 5.572752 5.186178 4.064761 6.458481 5.440358 2.377180 0.000000 5.199895 5.141703 4.747151 6.665747 4.950340 2.436997 2.439861 0.000000 4.627725 4.295473 3.520835 5.713429 4.384721 1.346315 1.331194 1.513134 0.000000 4.593865 5.086695 5.077724 6.681425 5.061534 2.974553 3.515247 1.537882 2.509611 0.000000 5.747693 5.365809 5.149175 6.796085 4.707803 3.019922 3.476813 1.538177 2.508945 2.542375 0.000000 3.577225 2.672434 1.361125 3.778993 3.256853 1.319143 2.703691 3.640655 2.266429 4.188434 4.235479 0.000000 5.607589 5.021486 3.599781 6.052153 5.508651 2.733239 1.348683 3.676290 2.291943 4.620146 4.596044 2.360489 0.000000 4.731462 3.916038 2.356721 4.769328 4.579382 2.389104 2.385898 4.199643 2.686611 4.945031 4.959529 1.394615 1.388069 0.000000 6.968148 6.403042 4.885058 7.293715 6.946675 4.233633 2.425441 4.861684 3.648900 5.845637 5.798772 3.769767 1.501788 2.530001 0.000000 3.504440 2.660920 3.125278 1.457490 3.837888 5.258699 7.101320 7.608378 6.530615 7.550028 7.947486 4.439488 6.500192 5.154800 7.578468 0.000000 3.407219 2.689619 3.706157 3.753088 1.457444 3.366794 5.627894 4.486798 4.387510 4.408250 4.022770 3.998782 6.028179 5.366353 7.516355 5.114622 0.000000 3.953138 3.609895 4.485378 2.425967 4.640574 6.433064 8.402211 8.661214 7.725052 8.396809 8.967787 5.773677 7.892408 6.581012 9.003117 1.515301 5.722297 0.000000 3.845431 3.493725 4.865859 4.195852 2.442224 4.793702 7.081633 5.780369 5.815754 5.436317 5.278426 5.363594 7.478825 6.750966 8.972792 5.481344 1.515476 5.696161 0.000000 6.154452 6.140337 5.585817 7.644791 6.005263 3.306777 2.443714 1.092608 2.096968 2.158014 2.154300 4.362301 3.790616 4.628006 4.700196 8.522331 5.569280 9.620946 6.857693 0.000000 3.674435 4.242713 4.525719 5.830803 4.202990 2.706339 3.970694 2.180424 2.771090 1.092325 2.822869 3.892860 4.882134 4.897930 6.244405 6.741780 3.498409 7.489641 4.433291 3.070617 0.000000 5.414190 5.982108 6.099250 7.571740 5.795194 3.985119 4.398862 2.172989 3.458881 1.093524 2.766654 5.240239 5.593591 5.999532 6.749616 8.496406 4.921634 9.263497 5.784337 2.513644 1.775514 0.000000 4.627779 5.368385 5.246338 6.940587 5.643851 3.304991 3.488147 2.185221 2.767198 1.093137 3.497560 4.318361 4.495712 4.890526 5.594848 7.624017 5.167749 8.463910 6.167220 2.490512 1.764830 1.770829 0.000000 6.452661 5.798083 5.348049 7.111027 5.077383 3.361952 3.417747 2.186827 2.759296 3.498767 1.093376 4.382094 4.445888 4.903760 5.506115 8.268615 4.585104 9.394878 5.915357 2.493029 3.828650 3.769000 4.343199 0.000000 6.434152 6.231325 6.164890 7.682956 5.500058 4.023794 4.363803 2.173459 3.458366 2.774928 1.093462 5.281393 5.570179 6.011368 6.702892 8.860704 4.593423 9.795036 5.651837 2.504136 3.162575 2.549465 3.769713 1.770761 0.000000 5.094956 4.593801 4.621090 5.975679 3.754000 2.767135 3.945625 2.176692 2.777974 2.806287 1.091917 3.958283 4.872130 4.927992 6.213056 7.211798 2.970287 8.157614 4.221953 3.065414 2.646891 3.128400 3.818265 1.769869 1.772254 0.000000 5.155912 4.233800 2.595520 4.749819 5.051430 3.358120 3.377875 5.280227 3.767347 5.980138 6.001284 2.159746 2.174795 1.081040 2.799898 4.886939 6.039438 6.357112 7.351981 5.691702 5.873336 7.047445 5.871578 5.895815 7.065335 5.911623 0.000000 7.242129 6.954309 5.533989 7.936471 7.593247 4.702836 2.707787 5.008302 3.965876 5.827728 6.140491 4.381098 2.135741 3.241821 1.093136 8.151129 8.063647 9.511792 9.487115 4.696210 6.338445 6.680710 5.400153 5.960518 6.948741 6.651777 3.556400 0.000000 7.200283 6.531201 4.925516 7.208073 7.199119 4.781580 3.351566 5.780285 4.449829 6.704904 6.670656 4.035430 2.161446 2.653729 1.091078 7.326504 7.950258 8.772283 9.374002 5.720247 6.989668 7.663000 6.433990 6.366111 7.627770 6.971170 2.474841 1.779209 0.000000 7.741528 7.042092 5.530574 7.939709 7.378732 4.697319 2.711997 5.015657 3.967073 6.196250 5.762778 4.379057 2.135400 3.241440 1.093245 8.344411 7.873571 9.798179 9.370206 4.725157 6.679260 7.007634 6.069164 5.286557 6.618998 6.276024 3.559535 1.758326 1.778921 0.000000 4.496300 3.375568 3.447501 2.039004 4.374141 5.728160 7.399727 8.146093 6.961787 8.259979 8.435634 4.752201 6.650537 5.265290 7.600163 1.091212 5.761100 2.175917 6.213737 9.018484 7.513986 9.237112 8.350941 8.628339 9.402464 7.726245 4.814348 8.259972 7.221464 8.317328 0.000000 3.142112 2.686277 2.858652 2.096595 4.142219 4.892633 6.547425 7.206945 6.075115 7.095876 7.748773 4.015375 5.905765 4.603633 6.927472 1.092875 5.338576 2.166489 5.856082 8.054847 6.364472 8.084750 7.028928 8.105998 8.671915 7.123960 4.322512 7.398879 6.671956 7.780277 1.774822 0.000000 2.989776 2.780871 3.654551 4.157738 2.083914 2.809837 5.002214 3.666073 3.703599 3.380454 3.449359 3.675682 5.542463 5.030857 7.041680 5.378593 1.089939 6.028482 2.175688 4.754475 2.424208 3.919103 4.113068 4.197524 3.993150 2.515623 5.816805 7.466889 7.565402 7.446103 6.112265 5.385630 0.000000 4.406742 3.464238 4.145230 4.439332 2.021644 3.550377 5.589186 4.381502 4.389680 4.594764 3.578507 4.258582 6.064635 5.530299 7.509478 5.858045 1.090197 6.574943 2.173896 5.405644 3.861066 5.019900 5.483380 3.970435 4.122693 2.493907 6.245791 8.124289 7.992658 7.717243 6.367878 6.120798 1.771982 0.000000 3.332484 3.481755 4.616663 2.710043 4.531112 6.278328 8.324305 8.343291 7.546758 7.899379 8.689620 5.803216 7.960153 6.731068 9.148600 2.152356 5.393764 1.091443 5.230172 9.319105 6.948686 8.704755 7.945163 9.232097 9.439838 7.875661 6.655067 9.571804 9.026573 9.968533 3.074370 2.492813 5.589561 6.350959 0.000000 4.622524 4.029625 5.006821 2.656164 4.728810 6.949151 9.016731 9.164146 8.279018 8.954440 9.300565 6.340705 8.538380 7.211228 9.682967 2.155523 5.793081 1.092141 5.599846 10.163108 8.006771 9.776765 9.133403 9.689176 10.106205 8.414673 7.000114 10.267391 9.458042 10.407090 2.522469 3.070746 6.277034 6.571564 1.776404 0.000000 4.716801 4.529915 5.198812 3.375142 5.671834 7.214887 9.033213 9.467868 8.462293 9.187741 9.877281 6.452115 8.419080 7.101208 9.415209 2.149246 6.775227 1.094005 6.770360 10.384062 8.320609 10.083054 9.156069 10.293341 10.725636 9.114959 6.751165 9.880220 9.087305 10.263293 2.513725 2.516887 7.022793 7.631780 1.776444 1.775103 0.000000 3.228498 3.301734 4.858846 3.935107 2.741834 5.005191 7.334536 6.136096 6.090040 5.586115 5.882908 5.472324 7.660660 6.858430 9.150165 5.035976 2.156116 5.049342 1.091589 7.216293 4.513053 5.985477 6.160829 6.603129 6.279271 4.883876 7.399501 9.596444 9.502488 9.661180 5.891889 5.361582 2.505322 3.075258 4.433467 5.032312 6.083822 0.000000 4.567840 4.452103 5.745697 5.272383 3.384072 5.305156 7.462564 5.841479 6.150926 5.394559 5.212625 6.067435 8.025865 7.446181 9.521869 6.542782 2.145415 6.720097 1.094137 6.872562 4.447825 5.533848 6.204847 5.922823 5.373336 4.202706 8.140906 9.981666 10.019272 9.863827 7.297024 6.862718 2.525548 2.509378 6.178859 6.629857 7.780968 1.772936 0.000000 4.562290 3.875216 5.221571 4.199355 2.676845 5.456291 7.751070 6.603717 6.536536 6.412174 5.978115 5.872014 8.044305 7.224498 9.512008 5.512895 2.158904 5.656203 1.092157 7.677230 5.438248 6.780581 7.163879 6.476977 6.386389 4.890307 7.728197 10.115758 9.838981 9.870633 6.122385 6.072626 3.078361 2.521611 5.331283 5.356611 6.743846 1.777648 1.775329 0.000000 C12H21N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6964,.3903,1.745;-1.6525,-.0991,-.1286;-.5203,-1.256,-.5142;-2.9289,-.8396,-.7361;-1.4655,1.0334,-1.2305;1.2981,.1064,-.095;3.4787,-.8251,.0727;3.1812,1.576,.388;2.6265,.197,.1045;2.537,2.1714,1.6511;2.9909,2.4971,-.8291;.8175,-1.1019,-.3165;2.9737,-2.0516,-.1714;1.6139,-2.2454,-.3719;3.9565,-3.1867,-.2058;-3.5253,-1.9882,-.0658;-1.0292,2.3913,-.9308;-4.8774,-1.5965,.4952;-2.2253,3.2968,-.7167;4.2513,1.4409,.5627;1.4558,2.266,1.5285;2.9534,3.1615,1.8563;2.7187,1.538,2.5233;3.4776,2.0861,-1.7178;3.4228,3.4815,-.629;1.9295,2.6254,-1.0507;1.1788,-3.2176,-.5571;4.487,-3.2457,.7482;3.4691,-4.1427,-.4029;4.7067,-3.0023,-.9793;-3.6058,-2.7605,-.8325;-2.8568,-2.3446,.7218;-.3698,2.3675,-.0632;-.4468,2.6823,-1.8053;-4.7603,-.8282,1.2615;-5.5222,-1.2102,-.2971;-5.3608,-2.4695,.9435;-2.7862,2.9878,.1674;-1.8835,4.3254,-.567;-2.8883,3.273,-1.5843; 0.4400705 0.2246898 0.1720780 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= 1.11D-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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.06093296739 -1545.06093297 1 1.540589534423e+03 -7.409847098227e+03 2.437905807878e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12369 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.19% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 1.93D+02 5.99D+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= 5.74D+01 2.05D+00. 120 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.63D-01 6.87D-02. 120 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.00D-03 4.24D-03. 120 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.20D-05 2.70D-04. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 2.03D-08 1.21D-05. 33 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.26D-11 3.86D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.47D-14 2.27D-08. 1 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 3.12D-17 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 737 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.083 -2.917 225.723 -1.609 4.980 166.268 317.551 0.668 314.806 5.922 16.071 275.486 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24029.100S 2024-09-20T20:16:34.000 -88.80869 -77.21033 -19.18057 -19.16186 -19.16040 -14.32220 -14.31445 -10.29482 -10.25245 -10.24189 -10.23906 -10.23758 -10.19196 -10.18118 -10.17926 -10.16972 -10.16765 -10.16292 -10.15872 -7.89675 -6.69012 -5.86126 -5.85341 -5.85307 -4.85271 -4.85186 -4.85040 -1.11677 -1.07116 -1.04739 -0.99478 -0.89951 -0.83042 -0.79392 -0.78143 -0.76600 -0.74605 -0.72983 -0.68797 -0.67451 -0.66612 -0.65187 -0.63485 -0.58889 -0.58058 -0.55197 -0.54141 -0.52325 -0.49700 -0.48809 -0.48265 -0.47534 -0.46648 -0.45315 -0.44718 -0.44046 -0.43344 -0.42745 -0.42146 -0.41960 -0.41234 -0.40412 -0.39687 -0.39607 -0.39199 -0.38592 -0.37713 -0.37259 -0.36285 -0.34959 -0.34632 -0.34180 -0.33651 -0.33272 -0.31981 -0.30876 -0.30375 -0.27723 -0.26935 -0.25025 -0.24440 -0.04330 -0.03461 -0.00426 0.00547 0.00650 0.01691 0.01829 0.02294 0.02508 0.03088 0.03591 0.03755 0.03905 0.04301 0.04561 0.04901 0.05405 0.05832 0.06099 0.06163 0.06775 0.06941 0.07276 0.07720 0.07896 0.08130 0.08477 0.08754 0.09156 0.09513 0.09884 0.10027 0.10238 0.10691 0.11039 0.11516 0.11778 0.12094 0.12277 0.12548 0.12812 0.13199 0.13422 0.14135 0.14435 0.14535 0.15125 0.15647 0.15935 0.16326 0.16641 0.16994 0.17415 0.17630 0.18000 0.18271 0.18639 0.18909 0.19019 0.19392 0.19766 0.19949 0.20292 0.20528 0.20956 0.21219 0.21960 0.22262 0.22498 0.22861 0.22914 0.23129 0.23637 0.23733 0.23921 0.24272 0.24496 0.24810 0.25204 0.25716 0.26110 0.26658 0.26940 0.27190 0.27600 0.28052 0.28160 0.28363 0.28612 0.29553 0.29747 0.30043 0.30271 0.30812 0.31153 0.31740 0.32018 0.32541 0.33139 0.33759 0.34066 0.34905 0.35212 0.35667 0.36007 0.36317 0.37043 0.37268 0.37628 0.37954 0.38721 0.39074 0.39385 0.39946 0.41230 0.41608 0.41869 0.42630 0.42833 0.43841 0.44327 0.44723 0.44967 0.45542 0.45934 0.47035 0.47290 0.47884 0.49040 0.49223 0.50250 0.51071 0.51237 0.52543 0.53699 0.54437 0.54674 0.55751 0.55904 0.56430 0.57534 0.58120 0.59538 0.60174 0.60644 0.60973 0.61542 0.61894 0.62732 0.63110 0.63594 0.64036 0.64344 0.64936 0.65954 0.66419 0.66650 0.67513 0.68358 0.68584 0.69137 0.69707 0.70403 0.70950 0.71487 0.71866 0.72064 0.72442 0.72888 0.73581 0.74460 0.74614 0.75256 0.75576 0.76168 0.77335 0.77740 0.78912 0.79755 0.80664 0.82128 0.82478 0.84696 0.85336 0.85895 0.87000 0.87672 0.89371 0.89994 0.90481 0.91637 0.92379 0.93734 0.94588 0.95721 0.96220 0.97102 0.97644 0.98222 0.98709 0.99037 1.00211 1.00839 1.01599 1.02483 1.03377 1.04466 1.05876 1.06333 1.07454 1.08080 1.11174 1.12172 1.13932 1.14762 1.14869 1.16689 1.18016 1.18364 1.19078 1.20506 1.22114 1.23239 1.24664 1.25183 1.26239 1.26311 1.27793 1.28199 1.29090 1.30173 1.32659 1.34462 1.37069 1.38429 1.39812 1.40338 1.41210 1.44569 1.44612 1.45232 1.46171 1.46324 1.47258 1.47700 1.48580 1.49304 1.50492 1.52847 1.53849 1.54449 1.54968 1.55086 1.55306 1.55489 1.55692 1.55857 1.56131 1.58104 1.58659 1.59208 1.59777 1.60550 1.61517 1.62402 1.62606 1.64115 1.64275 1.65327 1.65835 1.66392 1.67240 1.67839 1.67987 1.68448 1.70186 1.71168 1.72592 1.74032 1.75082 1.75531 1.76041 1.77088 1.78193 1.78618 1.79666 1.80840 1.81143 1.82406 1.82730 1.83774 1.85186 1.85469 1.86055 1.86782 1.87882 1.88026 1.91247 1.93442 1.94354 1.94975 1.95928 1.96683 1.97364 1.98935 1.99563 2.02215 2.02548 2.04481 2.04925 2.05896 2.06498 2.09901 2.10964 2.11859 2.12674 2.13754 2.15791 2.16542 2.17053 2.19001 2.22276 2.23916 2.27075 2.27688 2.28328 2.30322 2.30739 2.31018 2.31763 2.33532 2.34500 2.36211 2.37231 2.43490 2.44556 2.45216 2.45816 2.46627 2.47606 2.48450 2.49344 2.49914 2.50502 2.51081 2.51396 2.52366 2.53003 2.53611 2.56064 2.56883 2.57360 2.58094 2.58671 2.59163 2.59956 2.61659 2.62238 2.62524 2.63779 2.64717 2.65440 2.67771 2.68011 2.68897 2.70427 2.70655 2.71796 2.72573 2.73942 2.75406 2.77303 2.78380 2.78756 2.79759 2.80198 2.83025 2.84432 2.85010 2.86267 2.87442 2.88139 2.88766 2.89479 2.89856 2.92187 2.94256 2.95921 2.96073 2.98821 2.99418 3.00493 3.00665 3.01708 3.02004 3.07629 3.08215 3.10206 3.12723 3.13681 3.14210 3.16531 3.22373 3.25991 3.27268 3.28071 3.31443 3.34652 3.41338 3.45275 3.48082 3.49565 3.55837 3.71858 3.78607 3.78735 3.79207 3.80162 3.80892 3.81279 3.81452 3.81906 3.81953 3.83272 3.83664 3.86660 3.90025 3.95422 3.97694 3.98051 3.98942 4.00956 4.05999 4.17410 4.21763 4.22525 4.23145 4.29375 4.32884 4.49740 4.57112 4.94666 5.03461 5.07607 5.10729 5.12436 5.12536 5.20928 5.32023 5.43746 5.51758 5.73004 7.25129 8.02725 13.98048 14.01867 14.05242 17.39065 17.43208 17.51480 23.73790 23.84293 23.85112 23.86051 23.90629 23.93301 23.96731 23.97166 23.97254 23.98037 24.00837 24.10335 35.63665 35.72154 49.90511 49.92524 49.95178 163.37168 189.22981 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.125560 0.039370 -0.045591 0.046578 0.004712 0.208309 0.037793 -0.119207 -0.759131 -0.519201 -0.469071 0.566439 0.397394 -0.862109 -0.211807 -0.200205 -0.267991 -0.535690 -0.479394 0.153986 0.162943 0.132241 0.145528 0.143199 0.136950 0.137354 0.132849 0.163957 0.140222 0.163210 0.174961 0.203365 0.187201 0.167200 0.174480 0.153733 0.141845 0.180207 0.144006 0.154927 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N N C C C C C C C C C C C C -0.125560 0.039370 -0.045591 0.046578 0.004712 0.208309 0.037793 0.034779 -0.759131 -0.078488 -0.051568 0.566439 0.397394 -0.729260 0.255581 0.178121 0.086410 -0.065632 -0.000254 0.00000 4.51292746e-02 -4.92062173e-01 -4.36626796e-01 2.41082994e+02 -2.91733239e+00 2.25722981e+02 -1.60877810e+00 4.97983921e+00 1.66267835e+02 -1.1222 -0.0018 -0.0013 -0.0007 2.1932 5.5877 23.9792 30.1194 38.1932 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 23.9730 30.1176 38.1821 47.3288 51.5117 62.2912 81.0365 84.7995 88.2550 122.9705 144.3507 162.6302 175.8355 187.1921 219.3059 222.8468 227.6533 229.1846 253.0791 256.8988 263.1450 297.3865 310.4365 334.7363 337.7203 371.9230 416.3756 424.8998 438.7146 468.4980 501.0057 548.4063 592.5424 610.1023 638.9913 661.1649 706.4459 775.1654 784.0526 810.8496 818.9650 823.2663 827.5279 864.0177 870.2065 946.3192 955.3300 961.9255 968.0893 973.4015 1002.3799 1011.8167 1030.3595 1042.3236 1059.0944 1070.8840 1113.6564 1116.7411 1117.5568 1131.5726 1177.1267 1185.6531 1187.1745 1194.3454 1254.2053 1317.7598 1319.7343 1325.6313 1353.4104 1385.9112 1393.7904 1396.6751 1397.6551 1401.4400 1412.4420 1421.5350 1424.8319 1430.8661 1456.6007 1475.0816 1482.1102 1484.1994 1487.0591 1488.8146 1492.8462 1499.0456 1501.3719 1502.8239 1513.4784 1514.6359 1520.0407 1596.7356 1621.0476 3025.3085 3028.6446 3031.3670 3032.3411 3034.5864 3049.2529 3060.7534 3073.0800 3088.2570 3091.0539 3093.6232 3093.6533 3099.1778 3101.1915 3103.5334 3108.0796 3113.6624 3117.3185 3122.4272 3133.1777 3211.8957 3.9724 2.9654 3.7889 3.3079 3.6071 3.1341 3.1421 1.5150 2.0444 3.3939 2.6288 4.0418 3.0233 2.5303 3.3523 3.0515 1.6102 1.7615 1.2483 1.4726 1.3414 2.9155 4.2179 4.0351 5.2475 3.6753 4.4679 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8447,-.1088,-1.7977;-1.7581,.3722,.0766;-.4602,1.3302,.4848;-2.9084,1.3127,.6589;-1.7799,-.7724,1.1815;1.1195,-.3117,.1012;3.4257,.2513,-.0231;2.7469,-2.07,-.345;2.419,-.6183,-.0721;2.0391,-2.5561,-1.6208;2.3852,-2.9443,.8678;.8382,.9594,.3136;3.1228,1.5444,.2114;1.8092,1.958,.3851;4.2766,2.5042,.2656;-3.2963,2.5412,-.0226;-1.5651,-2.1842,.8901;-4.6828,2.3736,-.6104;-2.8885,-2.8831,.652;3.8279,-2.1118,-.4984;.9546,-2.4728,-1.5196;2.2923,-3.6014,-1.8181;2.3386,-1.9633,-2.489;2.9149,-2.6156,1.766;2.6545,-3.9865,.676;1.3129,-2.8971,1.0683;1.5349,2.9886,.5619;4.8282,2.4732,-.6776;3.9479,3.5275,.4533;4.9715,2.2022,1.0538;-3.2647,3.3185,.7426;-2.5633,2.7816,-.7967;-.8938,-2.2706,.0357;-1.0552,-2.5637,1.7758;-4.6777,1.5942,-1.3745;-5.3974,2.0999,.1689;-5.0086,3.3124,-1.0678;-3.374,-2.4893,-.2428;-2.7161,-3.9541,.5088;-3.5555,-2.749,1.5064; Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8447,-.1088,-1.7977;-1.7581,.3722,.0766;-.4602,1.3302,.4848;-2.9084,1.3127,.6589;-1.7799,-.7724,1.1815;1.1195,-.3117,.1012;3.4257,.2513,-.0231;2.7469,-2.07,-.345;2.419,-.6183,-.0721;2.0391,-2.5561,-1.6208;2.3852,-2.9443,.8678;.8382,.9594,.3136;3.1228,1.5444,.2114;1.8092,1.958,.3851;4.2766,2.5042,.2656;-3.2963,2.5412,-.0226;-1.5651,-2.1842,.8901;-4.6828,2.3736,-.6104;-2.8885,-2.8831,.652;3.8279,-2.1118,-.4984;.9546,-2.4728,-1.5196;2.2923,-3.6014,-1.8181;2.3386,-1.9633,-2.489;2.9149,-2.6156,1.766;2.6545,-3.9865,.676;1.3129,-2.8971,1.0683;1.5349,2.9886,.5619;4.8282,2.4732,-.6776;3.9479,3.5275,.4533;4.9715,2.2022,1.0538;-3.2647,3.3185,.7426;-2.5633,2.7816,-.7967;-.8938,-2.2706,.0357;-1.0552,-2.5637,1.7758;-4.6777,1.5942,-1.3745;-5.3974,2.0999,.1689;-5.0086,3.3124,-1.0678;-3.374,-2.4893,-.2428;-2.7161,-3.9541,.5088;-3.5555,-2.749,1.5064; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Diazinon CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1886.3334092573 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 -0.0425862991 0.000000 1.936919 0.000000 3.032718 1.664025 0.000000 3.031005 1.595837 2.454397 0.000000 3.052881 1.591074 2.578350 2.427763 0.000000 3.526065 2.957882 2.310546 4.378756 3.128257 0.000000 5.572752 5.186178 4.064761 6.458481 5.440358 2.377180 0.000000 5.199895 5.141703 4.747151 6.665747 4.950340 2.436997 2.439861 0.000000 4.627725 4.295473 3.520835 5.713429 4.384721 1.346315 1.331194 1.513134 0.000000 4.593865 5.086695 5.077724 6.681425 5.061534 2.974553 3.515247 1.537882 2.509611 0.000000 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5.798083 5.348049 7.111027 5.077383 3.361952 3.417747 2.186827 2.759296 3.498767 1.093376 4.382094 4.445888 4.903760 5.506115 8.268615 4.585104 9.394878 5.915357 2.493029 3.828650 3.769000 4.343199 0.000000 6.434152 6.231325 6.164890 7.682956 5.500058 4.023794 4.363803 2.173459 3.458366 2.774928 1.093462 5.281393 5.570179 6.011368 6.702892 8.860704 4.593423 9.795036 5.651837 2.504136 3.162575 2.549465 3.769713 1.770761 0.000000 5.094956 4.593801 4.621090 5.975679 3.754000 2.767135 3.945625 2.176692 2.777974 2.806287 1.091917 3.958283 4.872130 4.927992 6.213056 7.211798 2.970287 8.157614 4.221953 3.065414 2.646891 3.128400 3.818265 1.769869 1.772254 0.000000 5.155912 4.233800 2.595520 4.749819 5.051430 3.358120 3.377875 5.280227 3.767347 5.980138 6.001284 2.159746 2.174795 1.081040 2.799898 4.886939 6.039438 6.357112 7.351981 5.691702 5.873336 7.047445 5.871578 5.895815 7.065335 5.911623 0.000000 7.242129 6.954309 5.533989 7.936471 7.593247 4.702836 2.707787 5.008302 3.965876 5.827728 6.140491 4.381098 2.135741 3.241821 1.093136 8.151129 8.063647 9.511792 9.487115 4.696210 6.338445 6.680710 5.400153 5.960518 6.948741 6.651777 3.556400 0.000000 7.200283 6.531201 4.925516 7.208073 7.199119 4.781580 3.351566 5.780285 4.449829 6.704904 6.670656 4.035430 2.161446 2.653729 1.091078 7.326504 7.950258 8.772283 9.374002 5.720247 6.989668 7.663000 6.433990 6.366111 7.627770 6.971170 2.474841 1.779209 0.000000 7.741528 7.042092 5.530574 7.939709 7.378732 4.697319 2.711997 5.015657 3.967073 6.196250 5.762778 4.379057 2.135400 3.241440 1.093245 8.344411 7.873571 9.798179 9.370206 4.725157 6.679260 7.007634 6.069164 5.286557 6.618998 6.276024 3.559535 1.758326 1.778921 0.000000 4.496300 3.375568 3.447501 2.039004 4.374141 5.728160 7.399727 8.146093 6.961787 8.259979 8.435634 4.752201 6.650537 5.265290 7.600163 1.091212 5.761100 2.175917 6.213737 9.018484 7.513986 9.237112 8.350941 8.628339 9.402464 7.726245 4.814348 8.259972 7.221464 8.317328 0.000000 3.142112 2.686277 2.858652 2.096595 4.142219 4.892633 6.547425 7.206945 6.075115 7.095876 7.748773 4.015375 5.905765 4.603633 6.927472 1.092875 5.338576 2.166489 5.856082 8.054847 6.364472 8.084750 7.028928 8.105998 8.671915 7.123960 4.322512 7.398879 6.671956 7.780277 1.774822 0.000000 2.989776 2.780871 3.654551 4.157738 2.083914 2.809837 5.002214 3.666073 3.703599 3.380454 3.449359 3.675682 5.542463 5.030857 7.041680 5.378593 1.089939 6.028482 2.175688 4.754475 2.424208 3.919103 4.113068 4.197524 3.993150 2.515623 5.816805 7.466889 7.565402 7.446103 6.112265 5.385630 0.000000 4.406742 3.464238 4.145230 4.439332 2.021644 3.550377 5.589186 4.381502 4.389680 4.594764 3.578507 4.258582 6.064635 5.530299 7.509478 5.858045 1.090197 6.574943 2.173896 5.405644 3.861066 5.019900 5.483380 3.970435 4.122693 2.493907 6.245791 8.124289 7.992658 7.717243 6.367878 6.120798 1.771982 0.000000 3.332484 3.481755 4.616663 2.710043 4.531112 6.278328 8.324305 8.343291 7.546758 7.899379 8.689620 5.803216 7.960153 6.731068 9.148600 2.152356 5.393764 1.091443 5.230172 9.319105 6.948686 8.704755 7.945163 9.232097 9.439838 7.875661 6.655067 9.571804 9.026573 9.968533 3.074370 2.492813 5.589561 6.350959 0.000000 4.622524 4.029625 5.006821 2.656164 4.728810 6.949151 9.016731 9.164146 8.279018 8.954440 9.300565 6.340705 8.538380 7.211228 9.682967 2.155523 5.793081 1.092141 5.599846 10.163108 8.006771 9.776765 9.133403 9.689176 10.106205 8.414673 7.000114 10.267391 9.458042 10.407090 2.522469 3.070746 6.277034 6.571564 1.776404 0.000000 4.716801 4.529915 5.198812 3.375142 5.671834 7.214887 9.033213 9.467868 8.462293 9.187741 9.877281 6.452115 8.419080 7.101208 9.415209 2.149246 6.775227 1.094005 6.770360 10.384062 8.320609 10.083054 9.156069 10.293341 10.725636 9.114959 6.751165 9.880220 9.087305 10.263293 2.513725 2.516887 7.022793 7.631780 1.776444 1.775103 0.000000 3.228498 3.301734 4.858846 3.935107 2.741834 5.005191 7.334536 6.136096 6.090040 5.586115 5.882908 5.472324 7.660660 6.858430 9.150165 5.035976 2.156116 5.049342 1.091589 7.216293 4.513053 5.985477 6.160829 6.603129 6.279271 4.883876 7.399501 9.596444 9.502488 9.661180 5.891889 5.361582 2.505322 3.075258 4.433467 5.032312 6.083822 0.000000 4.567840 4.452103 5.745697 5.272383 3.384072 5.305156 7.462564 5.841479 6.150926 5.394559 5.212625 6.067435 8.025865 7.446181 9.521869 6.542782 2.145415 6.720097 1.094137 6.872562 4.447825 5.533848 6.204847 5.922823 5.373336 4.202706 8.140906 9.981666 10.019272 9.863827 7.297024 6.862718 2.525548 2.509378 6.178859 6.629857 7.780968 1.772936 0.000000 4.562290 3.875216 5.221571 4.199355 2.676845 5.456291 7.751070 6.603717 6.536536 6.412174 5.978115 5.872014 8.044305 7.224498 9.512008 5.512895 2.158904 5.656203 1.092157 7.677230 5.438248 6.780581 7.163879 6.476977 6.386389 4.890307 7.728197 10.115758 9.838981 9.870633 6.122385 6.072626 3.078361 2.521611 5.331283 5.356611 6.743846 1.777648 1.775329 0.000000 C12H21N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6964,.3903,1.745;-1.6525,-.0991,-.1286;-.5203,-1.256,-.5142;-2.9289,-.8396,-.7361;-1.4655,1.0334,-1.2305;1.2981,.1064,-.095;3.4787,-.8251,.0727;3.1812,1.576,.388;2.6265,.197,.1045;2.537,2.1714,1.6511;2.9909,2.4971,-.8291;.8175,-1.1019,-.3165;2.9737,-2.0516,-.1714;1.6139,-2.2454,-.3719;3.9565,-3.1867,-.2058;-3.5253,-1.9882,-.0658;-1.0292,2.3913,-.9308;-4.8774,-1.5965,.4952;-2.2253,3.2968,-.7167;4.2513,1.4409,.5627;1.4558,2.266,1.5285;2.9534,3.1615,1.8563;2.7187,1.538,2.5233;3.4776,2.0861,-1.7178;3.4228,3.4815,-.629;1.9295,2.6254,-1.0507;1.1788,-3.2176,-.5571;4.487,-3.2457,.7482;3.4691,-4.1427,-.4029;4.7067,-3.0023,-.9793;-3.6058,-2.7605,-.8325;-2.8568,-2.3446,.7218;-.3698,2.3675,-.0632;-.4468,2.6823,-1.8053;-4.7603,-.8282,1.2615;-5.5222,-1.2102,-.2971;-5.3608,-2.4695,.9435;-2.7862,2.9878,.1674;-1.8835,4.3254,-.567;-2.8883,3.273,-1.5843; 0.4400705 0.2246898 0.1720780 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= 1.11D-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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.06093296743 -1545.06093296726 0.000000000170 -1545.06093297 2 1.540589535106e+03 -7.409847098886e+03 2.437905807854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.125560 0.039370 -0.045591 0.046578 0.004712 0.208309 0.037793 -0.119207 -0.759131 -0.519201 -0.469071 0.566439 0.397394 -0.862109 -0.211807 -0.200205 -0.267991 -0.535690 -0.479394 0.153986 0.162943 0.132241 0.145528 0.143199 0.136950 0.137354 0.132849 0.163957 0.140222 0.163210 0.174961 0.203365 0.187201 0.167200 0.174480 0.153733 0.141845 0.180207 0.144006 0.154927 0.00000 0.1147 -1.2507 -1.1098 1.6760 -126.8427 -112.6824 -136.6863 1.8747 -0.2805 -1.5763 -1.4389 12.7214 -11.2825 1.8747 -0.2805 -1.5763 -65.6739 -18.9958 -12.4197 -2.0781 -33.1456 -4.2508 4.7926 0.2233 -11.6697 8.1201 -5617.3576 -2624.9950 -778.0241 79.3824 -2.8065 -28.4696 -3.7368 22.3740 -6.2300 -1246.8546 -1082.8959 -595.0205 0.6873 13.4792 -1.0536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction Diazinon CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.060933 RMSD=3.936e-09 Dipole=0.1162199,0.4793798,0.4375997 Quadrupole=-1.2415728,9.6195436,-8.3779708,0.398163,0.1532103,-1.2347744 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.8446681481 -0.1088469316 -1.7976808452 0 -1.7581143046 0.3722003322 0.0765546991 0 -0.4602128219 1.3301909996 0.484824527 0 -2.9083654 1.3126704715 0.6589072123 0 -1.7799176315 -0.7724018278 1.181510917 0 1.119504439 -0.3117373219 0.101173451 0 3.4256966132 0.2513040252 -0.0231062824 0 2.7468826879 -2.0700187167 -0.3449686609 0 2.4189619411 -0.6182744919 -0.0720558616 0 2.0390516876 -2.5560977703 -1.620814744 0 2.3851632936 -2.9442879828 0.8677969649 0 0.8382033528 0.9594367343 0.3136004604 0 3.1227668168 1.5444389157 0.2113725702 0 1.8091657994 1.9579713111 0.3850919362 0 4.2766159762 2.5041560255 0.2656144945 0 -3.2962791585 2.5412364924 -0.0225799876 0 -1.5650753802 -2.1841572492 0.8900801907 0 -4.6828324867 2.373575141 -0.6103698812 0 -2.888496325 -2.8831289469 0.6520378193 0 3.8278560567 -2.1117628599 -0.4984197515 0 0.954619208 -2.4727740133 -1.5196305309 0 2.2923451785 -3.6014325457 -1.8180776657 0 2.338557832 -1.9632928401 -2.4890466811 0 2.9148520554 -2.6155718092 1.7660435224 0 2.6545314702 -3.9865462002 0.6759717969 0 1.3128584027 -2.8971241211 1.068346552 0 1.5349103428 2.9885812473 0.5619405843 0 4.8281997381 2.4731662427 -0.6776465983 0 3.9479257102 3.5274699476 0.4533471021 0 4.9714740309 2.2021693425 1.0537524736 0 -3.2647169788 3.3185469651 0.7426235404 0 -2.563288677 2.781582924 -0.7967463575 0 -0.8938479069 -2.27064295 0.0357139782 0 -1.0552313564 -2.563674013 1.775831793 0 -4.6776589723 1.5942407419 -1.3744765959 0 -5.3974231603 2.0998529286 0.1688663906 0 -5.0085746471 3.3124421893 -1.0678284838 0 -3.3740180718 -2.4893213386 -0.2428086675 0 -2.716106584 -3.9540683798 0.5088377167 0 -3.5555409726 -2.7490478338 1.5063689277 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Diazinon CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1886.3334092573 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 -0.0425862991 0.000000 1.936919 0.000000 3.032718 1.664025 0.000000 3.031005 1.595837 2.454397 0.000000 3.052881 1.591074 2.578350 2.427763 0.000000 3.526065 2.957882 2.310546 4.378756 3.128257 0.000000 5.572752 5.186178 4.064761 6.458481 5.440358 2.377180 0.000000 5.199895 5.141703 4.747151 6.665747 4.950340 2.436997 2.439861 0.000000 4.627725 4.295473 3.520835 5.713429 4.384721 1.346315 1.331194 1.513134 0.000000 4.593865 5.086695 5.077724 6.681425 5.061534 2.974553 3.515247 1.537882 2.509611 0.000000 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5.049342 1.091589 7.216293 4.513053 5.985477 6.160829 6.603129 6.279271 4.883876 7.399501 9.596444 9.502488 9.661180 5.891889 5.361582 2.505322 3.075258 4.433467 5.032312 6.083822 0.000000 4.567840 4.452103 5.745697 5.272383 3.384072 5.305156 7.462564 5.841479 6.150926 5.394559 5.212625 6.067435 8.025865 7.446181 9.521869 6.542782 2.145415 6.720097 1.094137 6.872562 4.447825 5.533848 6.204847 5.922823 5.373336 4.202706 8.140906 9.981666 10.019272 9.863827 7.297024 6.862718 2.525548 2.509378 6.178859 6.629857 7.780968 1.772936 0.000000 4.562290 3.875216 5.221571 4.199355 2.676845 5.456291 7.751070 6.603717 6.536536 6.412174 5.978115 5.872014 8.044305 7.224498 9.512008 5.512895 2.158904 5.656203 1.092157 7.677230 5.438248 6.780581 7.163879 6.476977 6.386389 4.890307 7.728197 10.115758 9.838981 9.870633 6.122385 6.072626 3.078361 2.521611 5.331283 5.356611 6.743846 1.777648 1.775329 0.000000 C12H21N2O3PS 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 0 283.17876099999984 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0.4400705 0.2246898 0.1720780 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= 1.11D-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= 574 574 574 574 574 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.06093296744 -1545.06093296742 0.000000000016 -1545.06093297 2 1.540589535106e+03 -7.409847098886e+03 2.437905807854e+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 4.6384 267.30 0.0131 0.000 79 82 0.42714 80 82 0.18857 81 82 0.52482 -1544.89047523 2 Singlet-A 4.8370 256.33 0.0069 0.000 79 82 0.17489 79 83 0.36801 80 82 0.10355 80 83 0.16436 81 82 -0.17029 81 83 0.51043 3 Singlet-A 4.9272 251.63 0.0279 0.000 79 82 0.21629 79 83 -0.17152 80 82 0.50942 81 82 -0.35868 81 83 -0.14596 4 Singlet-A 5.0297 246.50 0.0011 0.000 79 82 0.47680 80 82 -0.42075 81 82 -0.24184 81 83 -0.13541 5 Singlet-A 5.1560 240.47 0.0125 0.000 79 83 0.34387 80 83 0.44335 81 83 -0.40211 6 Singlet-A 5.2734 235.11 0.0057 0.000 78 82 0.11324 79 83 -0.44283 80 83 0.49669 81 83 0.17713 7 Singlet-A 5.5612 222.95 0.0606 0.000 77 82 0.10340 77 83 0.30163 78 82 0.59914 80 83 -0.10353 8 Singlet-A 5.8623 211.49 0.0503 0.000 81 84 0.61709 81 86 -0.20507 81 87 -0.21638 9 Singlet-A 6.0113 206.25 0.0377 0.000 80 84 0.60391 80 86 -0.21391 80 87 -0.22619 80 89 0.10172 10 Singlet-A 6.0700 204.26 0.0015 0.000 76 82 0.68073 77 82 -0.10576 PT10291.700S 2024-09-20T20:39:21.000 -88.80869 -77.21033 -19.18057 -19.16186 -19.16040 -14.32221 -14.31445 -10.29482 -10.25245 -10.24189 -10.23906 -10.23758 -10.19196 -10.18118 -10.17926 -10.16972 -10.16765 -10.16292 -10.15872 -7.89675 -6.69012 -5.86126 -5.85341 -5.85307 -4.85271 -4.85186 -4.85040 -1.11677 -1.07116 -1.04739 -0.99478 -0.89951 -0.83042 -0.79392 -0.78143 -0.76600 -0.74605 -0.72983 -0.68797 -0.67451 -0.66612 -0.65187 -0.63485 -0.58889 -0.58058 -0.55197 -0.54141 -0.52325 -0.49700 -0.48809 -0.48265 -0.47534 -0.46648 -0.45315 -0.44718 -0.44046 -0.43344 -0.42745 -0.42146 -0.41960 -0.41234 -0.40412 -0.39687 -0.39607 -0.39199 -0.38592 -0.37713 -0.37259 -0.36285 -0.34959 -0.34632 -0.34180 -0.33651 -0.33272 -0.31981 -0.30876 -0.30375 -0.27723 -0.26935 -0.25025 -0.24440 -0.04330 -0.03461 -0.00426 0.00547 0.00650 0.01691 0.01829 0.02294 0.02508 0.03088 0.03591 0.03755 0.03905 0.04301 0.04561 0.04901 0.05405 0.05832 0.06099 0.06163 0.06775 0.06941 0.07276 0.07720 0.07896 0.08130 0.08477 0.08754 0.09156 0.09513 0.09884 0.10027 0.10238 0.10691 0.11039 0.11516 0.11778 0.12094 0.12277 0.12548 0.12812 0.13199 0.13422 0.14135 0.14435 0.14535 0.15125 0.15647 0.15935 0.16326 0.16641 0.16994 0.17415 0.17630 0.18000 0.18271 0.18639 0.18909 0.19019 0.19392 0.19766 0.19949 0.20292 0.20528 0.20956 0.21219 0.21960 0.22262 0.22498 0.22861 0.22914 0.23129 0.23637 0.23733 0.23921 0.24272 0.24496 0.24810 0.25204 0.25716 0.26110 0.26658 0.26940 0.27190 0.27600 0.28052 0.28160 0.28363 0.28612 0.29553 0.29747 0.30043 0.30271 0.30812 0.31153 0.31740 0.32018 0.32541 0.33139 0.33759 0.34066 0.34905 0.35212 0.35667 0.36007 0.36317 0.37043 0.37268 0.37628 0.37954 0.38721 0.39074 0.39385 0.39946 0.41230 0.41608 0.41869 0.42630 0.42833 0.43841 0.44327 0.44723 0.44967 0.45542 0.45934 0.47035 0.47290 0.47884 0.49040 0.49223 0.50250 0.51071 0.51237 0.52543 0.53699 0.54437 0.54674 0.55751 0.55904 0.56430 0.57534 0.58120 0.59538 0.60174 0.60644 0.60973 0.61542 0.61894 0.62732 0.63110 0.63594 0.64036 0.64344 0.64936 0.65954 0.66419 0.66650 0.67513 0.68358 0.68584 0.69137 0.69707 0.70403 0.70950 0.71487 0.71866 0.72064 0.72442 0.72888 0.73581 0.74460 0.74614 0.75256 0.75576 0.76168 0.77335 0.77740 0.78912 0.79755 0.80664 0.82128 0.82478 0.84696 0.85336 0.85895 0.87000 0.87672 0.89371 0.89994 0.90481 0.91637 0.92379 0.93734 0.94588 0.95721 0.96220 0.97102 0.97644 0.98222 0.98709 0.99037 1.00211 1.00839 1.01599 1.02483 1.03377 1.04466 1.05876 1.06333 1.07454 1.08080 1.11174 1.12172 1.13932 1.14762 1.14869 1.16689 1.18016 1.18364 1.19078 1.20506 1.22114 1.23239 1.24664 1.25183 1.26239 1.26311 1.27793 1.28199 1.29090 1.30173 1.32659 1.34462 1.37069 1.38429 1.39812 1.40338 1.41210 1.44569 1.44612 1.45232 1.46171 1.46324 1.47258 1.47700 1.48580 1.49304 1.50492 1.52847 1.53849 1.54449 1.54968 1.55086 1.55306 1.55489 1.55692 1.55857 1.56131 1.58104 1.58659 1.59208 1.59777 1.60550 1.61517 1.62402 1.62606 1.64115 1.64275 1.65327 1.65835 1.66392 1.67240 1.67839 1.67987 1.68448 1.70186 1.71168 1.72592 1.74032 1.75082 1.75531 1.76041 1.77088 1.78193 1.78618 1.79666 1.80840 1.81143 1.82406 1.82730 1.83774 1.85186 1.85469 1.86055 1.86782 1.87882 1.88026 1.91247 1.93442 1.94354 1.94975 1.95928 1.96683 1.97364 1.98935 1.99563 2.02215 2.02548 2.04481 2.04925 2.05896 2.06498 2.09901 2.10964 2.11859 2.12674 2.13754 2.15791 2.16542 2.17053 2.19001 2.22276 2.23916 2.27075 2.27688 2.28328 2.30322 2.30739 2.31018 2.31763 2.33532 2.34500 2.36211 2.37231 2.43490 2.44556 2.45216 2.45816 2.46627 2.47606 2.48450 2.49344 2.49914 2.50502 2.51081 2.51396 2.52366 2.53003 2.53611 2.56064 2.56883 2.57360 2.58094 2.58671 2.59163 2.59956 2.61659 2.62238 2.62524 2.63779 2.64717 2.65440 2.67771 2.68011 2.68897 2.70427 2.70655 2.71796 2.72573 2.73942 2.75406 2.77303 2.78380 2.78756 2.79759 2.80198 2.83025 2.84432 2.85010 2.86267 2.87442 2.88139 2.88766 2.89479 2.89856 2.92187 2.94256 2.95921 2.96073 2.98821 2.99418 3.00493 3.00665 3.01708 3.02004 3.07629 3.08215 3.10206 3.12723 3.13681 3.14210 3.16531 3.22373 3.25991 3.27268 3.28071 3.31443 3.34652 3.41338 3.45275 3.48082 3.49565 3.55837 3.71858 3.78607 3.78735 3.79207 3.80162 3.80892 3.81279 3.81452 3.81906 3.81953 3.83272 3.83664 3.86660 3.90025 3.95422 3.97694 3.98051 3.98942 4.00956 4.05999 4.17410 4.21763 4.22525 4.23145 4.29375 4.32884 4.49740 4.57112 4.94666 5.03461 5.07607 5.10729 5.12436 5.12536 5.20928 5.32023 5.43746 5.51758 5.73004 7.25129 8.02725 13.98048 14.01867 14.05242 17.39065 17.43208 17.51480 23.73790 23.84293 23.85112 23.86051 23.90629 23.93301 23.96731 23.97166 23.97254 23.98037 24.00837 24.10335 35.63665 35.72154 49.90511 49.92524 49.95178 163.37168 189.22981 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.125560 0.039370 -0.045591 0.046578 0.004712 0.208309 0.037793 -0.119207 -0.759131 -0.519201 -0.469071 0.566439 0.397394 -0.862109 -0.211807 -0.200205 -0.267991 -0.535690 -0.479394 0.153986 0.162943 0.132241 0.145528 0.143199 0.136950 0.137354 0.132849 0.163957 0.140222 0.163210 0.174961 0.203365 0.187201 0.167200 0.174480 0.153733 0.141845 0.180207 0.144006 0.154927 -0.00000 0.1147 -1.2507 -1.1098 1.6760 -126.8427 -112.6824 -136.6863 1.8747 -0.2805 -1.5763 -1.4389 12.7214 -11.2825 1.8747 -0.2805 -1.5763 -65.6739 -18.9958 -12.4197 -2.0781 -33.1456 -4.2508 4.7926 0.2233 -11.6697 8.1201 -5617.3576 -2624.9950 -778.0241 79.3824 -2.8065 -28.4696 -3.7368 22.3740 -6.2300 -1246.8546 -1082.8959 -595.0205 0.6873 13.4792 -1.0536 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum Diazinon CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.060933 RMSD=3.972e-09 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.8446681481 -0.1088469316 -1.7976808452 0 -1.7581143046 0.3722003322 0.0765546991 0 -0.4602128219 1.3301909996 0.484824527 0 -2.9083654 1.3126704715 0.6589072123 0 -1.7799176315 -0.7724018278 1.181510917 0 1.119504439 -0.3117373219 0.101173451 0 3.4256966132 0.2513040252 -0.0231062824 0 2.7468826879 -2.0700187167 -0.3449686609 0 2.4189619411 -0.6182744919 -0.0720558616 0 2.0390516876 -2.5560977703 -1.620814744 0 2.3851632936 -2.9442879828 0.8677969649 0 0.8382033528 0.9594367343 0.3136004604 0 3.1227668168 1.5444389157 0.2113725702 0 1.8091657994 1.9579713111 0.3850919362 0 4.2766159762 2.5041560255 0.2656144945 0 -3.2962791585 2.5412364924 -0.0225799876 0 -1.5650753802 -2.1841572492 0.8900801907 0 -4.6828324867 2.373575141 -0.6103698812 0 -2.888496325 -2.8831289469 0.6520378193 0 3.8278560567 -2.1117628599 -0.4984197515 0 0.954619208 -2.4727740133 -1.5196305309 0 2.2923451785 -3.6014325457 -1.8180776657 0 2.338557832 -1.9632928401 -2.4890466811 0 2.9148520554 -2.6155718092 1.7660435224 0 2.6545314702 -3.9865462002 0.6759717969 0 1.3128584027 -2.8971241211 1.068346552 0 1.5349103428 2.9885812473 0.5619405843 0 4.8281997381 2.4731662427 -0.6776465983 0 3.9479257102 3.5274699476 0.4533471021 0 4.9714740309 2.2021693425 1.0537524736 0 -3.2647169788 3.3185469651 0.7426235404 0 -2.563288677 2.781582924 -0.7967463575 0 -0.8938479069 -2.27064295 0.0357139782 0 -1.0552313564 -2.563674013 1.775831793 0 -4.6776589723 1.5942407419 -1.3744765959 0 -5.3974231603 2.0998529286 0.1688663906 0 -5.0085746471 3.3124421893 -1.0678284838 0 -3.3740180718 -2.4893213386 -0.2428086675 0 -2.716106584 -3.9540683798 0.5088377167 0 -3.5555409726 -2.7490478338 1.5063689277 Gaussian 16 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8447,-.1088,-1.7977;-1.7581,.3722,.0766;-.4602,1.3302,.4848;-2.9084,1.3127,.6589;-1.7799,-.7724,1.1815;1.1195,-.3117,.1012;3.4257,.2513,-.0231;2.7469,-2.07,-.345;2.419,-.6183,-.0721;2.0391,-2.5561,-1.6208;2.3852,-2.9443,.8678;.8382,.9594,.3136;3.1228,1.5444,.2114;1.8092,1.958,.3851;4.2766,2.5042,.2656;-3.2963,2.5412,-.0226;-1.5651,-2.1842,.8901;-4.6828,2.3736,-.6104;-2.8885,-2.8831,.652;3.8279,-2.1118,-.4984;.9546,-2.4728,-1.5196;2.2923,-3.6014,-1.8181;2.3386,-1.9633,-2.489;2.9149,-2.6156,1.766;2.6545,-3.9865,.676;1.3129,-2.8971,1.0683;1.5349,2.9886,.5619;4.8282,2.4732,-.6776;3.9479,3.5275,.4533;4.9715,2.2022,1.0538;-3.2647,3.3185,.7426;-2.5633,2.7816,-.7967;-.8938,-2.2706,.0357;-1.0552,-2.5637,1.7758;-4.6777,1.5942,-1.3745;-5.3974,2.0999,.1689;-5.0086,3.3124,-1.0678;-3.374,-2.4893,-.2428;-2.7161,-3.9541,.5088;-3.5555,-2.749,1.5064; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Diazinon CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1886.3334092573 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 -0.0425862991 0.000000 1.936919 0.000000 3.032718 1.664025 0.000000 3.031005 1.595837 2.454397 0.000000 3.052881 1.591074 2.578350 2.427763 0.000000 3.526065 2.957882 2.310546 4.378756 3.128257 0.000000 5.572752 5.186178 4.064761 6.458481 5.440358 2.377180 0.000000 5.199895 5.141703 4.747151 6.665747 4.950340 2.436997 2.439861 0.000000 4.627725 4.295473 3.520835 5.713429 4.384721 1.346315 1.331194 1.513134 0.000000 4.593865 5.086695 5.077724 6.681425 5.061534 2.974553 3.515247 1.537882 2.509611 0.000000 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5.049342 1.091589 7.216293 4.513053 5.985477 6.160829 6.603129 6.279271 4.883876 7.399501 9.596444 9.502488 9.661180 5.891889 5.361582 2.505322 3.075258 4.433467 5.032312 6.083822 0.000000 4.567840 4.452103 5.745697 5.272383 3.384072 5.305156 7.462564 5.841479 6.150926 5.394559 5.212625 6.067435 8.025865 7.446181 9.521869 6.542782 2.145415 6.720097 1.094137 6.872562 4.447825 5.533848 6.204847 5.922823 5.373336 4.202706 8.140906 9.981666 10.019272 9.863827 7.297024 6.862718 2.525548 2.509378 6.178859 6.629857 7.780968 1.772936 0.000000 4.562290 3.875216 5.221571 4.199355 2.676845 5.456291 7.751070 6.603717 6.536536 6.412174 5.978115 5.872014 8.044305 7.224498 9.512008 5.512895 2.158904 5.656203 1.092157 7.677230 5.438248 6.780581 7.163879 6.476977 6.386389 4.890307 7.728197 10.115758 9.838981 9.870633 6.122385 6.072626 3.078361 2.521611 5.331283 5.356611 6.743846 1.777648 1.775329 0.000000 C12H21N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6964,.3903,1.745;-1.6525,-.0991,-.1286;-.5203,-1.256,-.5142;-2.9289,-.8396,-.7361;-1.4655,1.0334,-1.2305;1.2981,.1064,-.095;3.4787,-.8251,.0727;3.1812,1.576,.388;2.6265,.197,.1045;2.537,2.1714,1.6511;2.9909,2.4971,-.8291;.8175,-1.1019,-.3165;2.9737,-2.0516,-.1714;1.6139,-2.2454,-.3719;3.9565,-3.1867,-.2058;-3.5253,-1.9882,-.0658;-1.0292,2.3913,-.9308;-4.8774,-1.5965,.4952;-2.2253,3.2968,-.7167;4.2513,1.4409,.5627;1.4558,2.266,1.5285;2.9534,3.1615,1.8563;2.7187,1.538,2.5233;3.4776,2.0861,-1.7178;3.4228,3.4815,-.629;1.9295,2.6254,-1.0507;1.1788,-3.2176,-.5571;4.487,-3.2457,.7482;3.4691,-4.1427,-.4029;4.7067,-3.0023,-.9793;-3.6058,-2.7605,-.8325;-2.8568,-2.3446,.7218;-.3698,2.3675,-.0632;-.4468,2.6823,-1.8053;-4.7603,-.8282,1.2615;-5.5222,-1.2102,-.2971;-5.3608,-2.4695,.9435;-2.7862,2.9878,.1674;-1.8835,4.3254,-.567;-2.8883,3.273,-1.5843; 0.4400705 0.2246898 0.1720780 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= 2.40D-06 NBF= 946 NBsUse= 945 1.00D-06 EigRej= 7.56D-07 NBFU= 945 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= 1033 1033 1033 1033 1033 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.06638333516 -1545.15305244755 -0.086669112387 -1545.14957992542 0.003472522132 -1545.15530030706 -0.005720381645 -1545.15538257181 -0.000082264746 -1545.15541292489 -0.000030353079 -1545.15541432541 -0.000001400519 -1545.15541451400 -0.000000188590 -1545.15541453965 -0.000000025657 -1545.15541454038 -0.000000000730 -1545.15541454054 -0.000000000154 -1545.15541454060 -0.000000000058 -1545.15541454 12 1.540268910901e+03 -7.410255230361e+03 2.438540081962e+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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0.52721 0.53117 0.53444 0.53872 0.54121 0.54332 0.54787 0.55959 0.56372 0.56649 0.56951 0.57379 0.57455 0.57870 0.58669 0.59361 0.59926 0.60015 0.60445 0.60606 0.61127 0.61935 0.62105 0.62226 0.62510 0.62846 0.62952 0.63294 0.64049 0.64370 0.64713 0.64942 0.65245 0.65453 0.66073 0.66645 0.66832 0.67188 0.68182 0.68628 0.68942 0.69081 0.69645 0.69690 0.70049 0.70433 0.71270 0.71860 0.72295 0.72779 0.72866 0.73397 0.73815 0.74358 0.74835 0.75167 0.75983 0.76135 0.77051 0.77637 0.78197 0.78654 0.79072 0.79261 0.80241 0.80657 0.80854 0.81953 0.82093 0.82744 0.83020 0.83927 0.84159 0.84842 0.85088 0.86209 0.86474 0.86917 0.87824 0.88383 0.88896 0.89189 0.89947 0.90737 0.91503 0.91752 0.92314 0.92785 0.93125 0.93570 0.94038 0.94227 0.94886 0.96253 0.96550 0.97857 0.98028 0.98501 0.98844 0.99610 0.99983 1.00580 1.01027 1.01728 1.02321 1.02769 1.03248 1.03797 1.04460 1.04723 1.05328 1.06258 1.06420 1.07323 1.07864 1.08514 1.08756 1.09429 1.09655 1.10006 1.10779 1.11247 1.11972 1.12263 1.12677 1.12840 1.13103 1.13877 1.14098 1.14560 1.15150 1.15811 1.16072 1.16369 1.16668 1.17297 1.17560 1.18986 1.19379 1.19715 1.20001 1.20303 1.20699 1.21511 1.22323 1.22444 1.23031 1.24065 1.24332 1.24749 1.25083 1.26300 1.26701 1.26904 1.27219 1.27706 1.27983 1.28825 1.29228 1.29777 1.29919 1.30414 1.31212 1.31595 1.31965 1.32880 1.33490 1.33695 1.34409 1.35015 1.35681 1.36282 1.36511 1.36953 1.37542 1.38260 1.38980 1.39408 1.39721 1.40377 1.41002 1.41040 1.42017 1.42302 1.42705 1.43052 1.43965 1.44006 1.44677 1.45005 1.45277 1.45815 1.47251 1.47905 1.48510 1.49564 1.50086 1.50344 1.51432 1.51882 1.52231 1.52708 1.52881 1.54130 1.54518 1.55166 1.56465 1.56842 1.57606 1.58591 1.59443 1.60764 1.61214 1.61566 1.62594 1.64611 1.65501 1.65783 1.66769 1.67692 1.68733 1.70396 1.70931 1.71678 1.72362 1.72782 1.73820 1.74453 1.75037 1.76516 1.77091 1.78425 1.79104 1.79721 1.81096 1.82038 1.82547 1.82813 1.84151 1.85330 1.86342 1.86618 1.87647 1.88047 1.88492 1.89145 1.90341 1.90873 1.92680 1.93303 1.94324 1.94729 1.95444 1.97292 1.97767 1.98800 1.99617 2.00458 2.01409 2.01879 2.02560 2.03150 2.03814 2.05325 2.06048 2.06651 2.07912 2.08875 2.09589 2.10049 2.10316 2.10973 2.11733 2.12089 2.14170 2.14683 2.15059 2.16594 2.17069 2.17540 2.19293 2.20162 2.20500 2.21779 2.22921 2.23255 2.24587 2.25415 2.25934 2.27613 2.28828 2.29107 2.29474 2.31232 2.31585 2.32301 2.33725 2.34946 2.35643 2.36873 2.38618 2.39533 2.41073 2.42764 2.46795 2.47311 2.49760 2.50199 2.50550 2.52741 2.53441 2.54160 2.55669 2.61692 2.62867 2.64612 2.66093 2.67743 2.68290 2.71019 2.72918 2.73532 2.74485 2.76925 2.78803 2.80121 2.80959 2.81305 2.82763 2.83181 2.83707 2.84770 2.85790 2.86061 2.86955 2.87677 2.89061 2.89810 2.90329 2.91376 2.91949 2.92204 2.92630 2.93082 2.93376 2.94602 2.94685 2.95184 2.95774 2.96763 2.97569 2.99096 3.00798 3.01107 3.01383 3.02022 3.04424 3.05541 3.07262 3.07428 3.08355 3.09919 3.10162 3.11102 3.12738 3.14611 3.15256 3.15657 3.16053 3.17265 3.18313 3.18784 3.19338 3.20063 3.20364 3.21424 3.22506 3.23417 3.23706 3.25374 3.26457 3.27669 3.27837 3.29244 3.29684 3.29903 3.30120 3.30707 3.31364 3.31864 3.32974 3.33851 3.34595 3.35868 3.37265 3.38030 3.38377 3.40455 3.41318 3.42613 3.43349 3.45163 3.47333 3.48040 3.48552 3.51304 3.52245 3.53117 3.54538 3.55206 3.56458 3.57786 3.58440 3.59267 3.60241 3.61102 3.61606 3.62509 3.62624 3.63882 3.65648 3.65961 3.67482 3.68525 3.68940 3.70803 3.72470 3.73060 3.75979 3.77413 3.78979 3.79982 3.81309 3.83389 3.83927 3.84445 3.85049 3.86623 3.87406 3.87965 3.89633 3.90889 3.92345 3.92703 3.93862 3.94072 3.94726 3.96121 3.99447 4.00477 4.07406 4.07722 4.08954 4.09192 4.10357 4.12519 4.13640 4.14305 4.14861 4.15707 4.17590 4.20252 4.20272 4.22144 4.23192 4.23643 4.24606 4.25503 4.26852 4.27750 4.28732 4.29759 4.30020 4.30482 4.30973 4.31223 4.32377 4.32703 4.33335 4.33709 4.34504 4.35077 4.35996 4.36454 4.36578 4.37052 4.37965 4.39040 4.40247 4.40922 4.41731 4.42241 4.44313 4.46238 4.47244 4.48707 4.49342 4.49689 4.50424 4.50918 4.52042 4.52846 4.53300 4.53948 4.54404 4.55277 4.57789 4.58155 4.58377 4.61047 4.61601 4.62455 4.63123 4.63907 4.65373 4.66191 4.67361 4.68268 4.69376 4.70508 4.70777 4.71534 4.72406 4.73990 4.75229 4.76264 4.77702 4.78255 4.79005 4.83483 4.84152 4.84944 4.87634 4.90893 4.92221 4.95063 4.95696 4.97831 5.07366 5.11663 5.12260 5.14040 5.15708 5.15818 5.17685 5.20072 5.21282 5.24159 5.25984 5.28385 5.29454 5.30505 5.35130 5.39160 5.40003 5.40509 5.42418 5.44985 5.46345 5.46489 5.48800 5.52042 5.53273 5.55378 5.55611 5.57566 5.58871 5.63950 5.67161 5.69068 5.71769 5.72520 5.73497 5.74681 5.75742 5.76284 5.77249 5.79789 5.80151 5.81156 5.81623 5.82759 5.83033 5.83590 5.85925 5.89372 5.90032 5.90426 5.93115 5.97782 6.00660 6.02035 6.09631 6.22986 6.28354 6.34443 6.38042 6.42804 6.55156 6.83914 7.06189 7.13104 7.15909 7.19115 7.19675 7.20509 7.21892 7.22071 7.23107 7.26371 7.28003 7.31923 7.32918 7.36276 7.38214 7.39337 7.40803 7.41396 7.41824 7.42773 7.45566 7.46492 7.48100 7.51108 7.55076 7.56417 7.59334 7.67483 7.68245 7.68392 7.71078 7.71962 7.79419 7.81087 7.86372 7.88373 7.88687 7.89576 7.95397 7.97552 7.98599 7.99783 7.99972 8.05330 8.05913 8.17276 8.20084 8.21415 8.22099 8.24081 8.24875 8.25857 8.27852 8.29513 8.32343 8.38003 8.40322 8.40588 8.52108 8.54094 8.57771 8.58847 8.77922 10.40094 10.46627 10.52804 10.61009 10.71678 10.74451 11.09971 11.19561 11.31693 11.73502 14.25472 14.29999 14.33488 14.39938 14.40812 14.41488 14.42746 14.43474 14.46026 14.53465 14.54816 14.58488 14.72967 14.80499 14.84181 14.89392 14.97211 15.07124 17.53660 17.59621 17.79976 24.22665 24.23323 24.30304 24.38613 24.39372 24.48740 24.49219 24.52980 24.59483 25.12777 25.22637 25.58619 36.31678 36.39054 50.18495 50.19398 50.26221 164.39868 189.42710 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 O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.757971 1.326208 -0.659426 -0.482866 -0.516332 -0.768043 -1.042465 -0.159366 0.569043 -0.462682 -0.448743 0.849801 0.603227 -0.374549 -0.164936 0.141243 0.171651 -0.553317 -0.657546 0.110359 0.204149 0.140515 0.150082 0.150118 0.142564 0.206494 0.133376 0.157133 0.131753 0.156585 0.155990 0.174881 0.242807 0.160633 0.176307 0.154579 0.149438 0.181437 0.150425 0.157446 -0.00000 -0.0034 -1.2464 -1.2755 1.7834 -126.2026 -112.8078 -135.7184 1.8842 0.2164 -1.4941 -1.2930 12.1018 -10.8088 1.8842 0.2164 -1.4941 -67.0277 -19.1770 -13.5586 -2.6392 -31.9607 -5.2112 3.3591 -0.0602 -11.4821 7.8559 -5603.3328 -2631.7876 -776.5312 78.2282 1.1278 -28.0932 -2.9629 24.5430 -6.3490 -1251.4325 -1078.5977 -594.4468 0.9362 13.5212 -0.7149 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GUADALIX ALCAMI 2024-09-20T00:00:00.000 0 Single Point Diazinon CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.1554145 RMSD=2.909e-09 Dipole=0.0688347,0.4854865,0.5018501 Quadrupole=-1.1365704,9.1769849,-8.0404145,0.2964861,-0.2057874,-1.1138706 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.8446681481 -0.1088469316 -1.7976808452 0 -1.7581143046 0.3722003322 0.0765546991 0 -0.4602128219 1.3301909996 0.484824527 0 -2.9083654 1.3126704715 0.6589072123 0 -1.7799176315 -0.7724018278 1.181510917 0 1.119504439 -0.3117373219 0.101173451 0 3.4256966132 0.2513040252 -0.0231062824 0 2.7468826879 -2.0700187167 -0.3449686609 0 2.4189619411 -0.6182744919 -0.0720558616 0 2.0390516876 -2.5560977703 -1.620814744 0 2.3851632936 -2.9442879828 0.8677969649 0 0.8382033528 0.9594367343 0.3136004604 0 3.1227668168 1.5444389157 0.2113725702 0 1.8091657994 1.9579713111 0.3850919362 0 4.2766159762 2.5041560255 0.2656144945 0 -3.2962791585 2.5412364924 -0.0225799876 0 -1.5650753802 -2.1841572492 0.8900801907 0 -4.6828324867 2.373575141 -0.6103698812 0 -2.888496325 -2.8831289469 0.6520378193 0 3.8278560567 -2.1117628599 -0.4984197515 0 0.954619208 -2.4727740133 -1.5196305309 0 2.2923451785 -3.6014325457 -1.8180776657 0 2.338557832 -1.9632928401 -2.4890466811 0 2.9148520554 -2.6155718092 1.7660435224 0 2.6545314702 -3.9865462002 0.6759717969 0 1.3128584027 -2.8971241211 1.068346552 0 1.5349103428 2.9885812473 0.5619405843 0 4.8281997381 2.4731662427 -0.6776465983 0 3.9479257102 3.5274699476 0.4533471021 0 4.9714740309 2.2021693425 1.0537524736 0 -3.2647169788 3.3185469651 0.7426235404 0 -2.563288677 2.781582924 -0.7967463575 0 -0.8938479069 -2.27064295 0.0357139782 0 -1.0552313564 -2.563674013 1.775831793 0 -4.6776589723 1.5942407419 -1.3744765959 0 -5.3974231603 2.0998529286 0.1688663906 0 -5.0085746471 3.3124421893 -1.0678284838 0 -3.3740180718 -2.4893213386 -0.2428086675 0 -2.716106584 -3.9540683798 0.5088377167 0 -3.5555409726 -2.7490478338 1.5063689277