Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization iprobenfos CONF235 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 538 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H21O3PS)] C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.347,1.2189,-1.2188;1.1677,-.1074,.186;2.7201,-.1545,-.1647;.7993,-1.5666,-.3282;.7967,.2689,1.5649;3.6801,.6494,.5513;-.5634,-2.0414,-.3245;-.9095,2.0688,-.1847;4.9924,-.1062,.5084;3.7846,2.0291,-.0702;-.6994,-2.9823,-1.5023;-.8709,-2.7054,1.0028;-2.1311,1.2422,.073;-3.0148,.9504,-.9638;-2.3876,.7292,1.3399;-4.1277,.1574,-.7413;-3.5052,-.0632,1.5645;-4.3747,-.3554,.526;3.3529,.7435,1.5909;-1.2451,-1.1971,-.4714;-1.156,2.9613,-.7623;-.4387,2.3915,.7413;4.8934,-1.0968,.9508;5.3474,-.2212,-.5164;5.7519,.4387,1.0692;4.0695,1.9649,-1.1208;4.5439,2.6122,.4517;2.8445,2.5758,-.0077;-.0255,-3.8344,-1.4054;-1.7197,-3.3618,-1.5559;-.4793,-2.4728,-2.4398;-1.8987,-3.0688,1.0028;-.7648,-2.0036,1.8284;-.2079,-3.5537,1.1789;-2.8192,1.3355,-1.9576;-1.6975,.9317,2.1477;-4.8047,-.0617,-1.5565;-3.6903,-.4585,2.5548;-5.2438,-.9759,.7012; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484676/Gau-4087239.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484676/" 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 iprobenfos CONF235 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 32 31 16 16 16 12 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 12.0000000 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 0 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 (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 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.099 1.8359 1.5922 1.5904 1.4767 1.4424 1.4431 1.5149 1.5168 1.0939 1.5135 1.5156 1.095 1.4974 1.0912 1.0878 1.0894 1.0906 1.0901 1.0905 1.0904 1.0893 1.0908 1.0899 1.0894 1.0902 1.0888 1.0909 1.3931 1.3907 1.3845 1.0837 1.3883 1.0815 1.3892 1.0821 1.3856 1.0822 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.5511 104.6244 105.8332 111.4535 97.3217 117.2669 118.5214 121.5368 121.3194 106.5267 110.4514 108.6997 112.4794 109.2038 109.3806 106.7048 109.7508 109.5012 113.0097 108.602 109.2037 113.5615 103.5977 108.6989 110.9924 111.7383 107.8048 111.3035 111.1721 109.8553 108.379 107.9975 108.0177 111.0535 109.7704 111.9293 108.1023 108.0766 107.7725 111.1638 109.8048 111.1477 108.0999 108.4789 108.0395 109.7142 111.2197 111.0265 107.8584 108.2878 108.6322 120.3366 120.7206 118.9278 120.6807 119.576 119.7359 120.4205 119.5809 119.983 120.0599 119.8529 120.0873 120.2847 119.6147 120.099 119.6245 120.1416 120.2333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -142.9143 114.9106 -15.2334 -75.9856 163.5116 49.0558 97.5402 -153.9288 -26.497 -68.485 -176.0047 57.4451 151.3171 -86.2501 33.7583 147.922 -89.3009 30.561 -58.3238 62.6041 -177.889 -179.4699 -58.542 60.9649 58.9009 179.8288 -60.6643 -58.0474 -177.5298 62.8424 60.8259 -58.6565 -178.2843 -177.6456 62.872 -56.7558 61.2289 -179.1997 -59.7138 -59.4858 60.0856 179.5715 179.1824 -61.2462 58.2397 -179.6891 61.0635 -60.0294 -60.7233 -179.9708 58.9363 60.2678 -58.9797 179.9274 -68.9712 109.6051 47.2638 -134.1599 167.6337 -13.7899 178.2844 -0.7218 -0.3172 -179.3235 -178.4437 0.1198 0.1524 178.7159 0.0875 -179.9299 179.0922 -0.9252 0.2426 179.7848 -178.3151 1.2271 0.3093 -179.9601 -179.6732 0.0573 -0.4737 179.796 179.9863 0.256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 556 A 538 A 844 556 1762.9249301880 39 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= 538 RedAO= T EigKep= 1.70D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 32 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00337 0.00356 0.00472 0.00558 0.00566 0.00879 0.01162 0.01380 0.01779 0.02161 0.02222 0.02238 0.02252 0.02258 0.02261 0.02271 0.02290 0.02467 0.03588 0.04097 0.04421 0.05222 0.05443 0.05703 0.05760 0.05769 0.05796 0.05804 0.05832 0.05858 0.05864 0.06746 0.07494 0.07968 0.08789 0.11642 0.13292 0.14113 0.14354 0.15123 0.15203 0.15407 0.15878 0.15925 0.15985 0.15995 0.15999 0.16000 0.16001 0.16008 0.16017 0.16023 0.16029 0.16058 0.16120 0.16298 0.16912 0.17001 0.17947 0.18394 0.19729 0.20594 0.21274 0.21957 0.22011 0.22046 0.23010 0.23494 0.24451 0.24739 0.26010 0.29608 0.30934 0.31242 0.31583 0.31853 0.33553 0.34284 0.34658 0.34719 0.34730 0.34738 0.34778 0.34792 0.34809 0.34824 0.34851 0.34874 0.34949 0.35053 0.35108 0.35194 0.35535 0.35623 0.35732 0.35740 0.35768 0.36282 0.37476 0.40005 0.43091 0.43182 0.47066 0.47669 0.47750 0.49586 0.50014 0.54024 0.79084 0.83973 -1.95309908e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4.02532 3.52850 3.02315 3.01891 2.80869 2.77413 2.77767 2.87351 2.86827 2.07012 2.86720 2.87269 2.06575 2.84038 2.06309 2.05605 2.06166 2.06557 2.06685 2.06523 2.06596 2.06267 2.06540 2.06578 2.06254 2.06571 2.06114 2.06567 2.64571 2.64242 2.62979 2.05085 2.63503 2.04649 2.63877 2.04907 2.63284 2.04897 2.04896 1.74625 1.82019 1.87903 1.93760 1.70526 2.04532 2.04997 2.08710 2.11280 1.89797 1.84952 1.88610 1.99190 1.91957 1.91482 1.84739 1.90141 1.88927 1.99134 1.91079 1.91992 1.98736 1.79653 1.87300 1.94562 1.94910 1.90434 1.92682 1.92164 1.91823 1.90194 1.89900 1.89572 1.92232 1.92115 1.92977 1.89591 1.89568 1.89836 1.92574 1.91700 1.92839 1.89740 1.89675 1.89797 1.91395 1.92803 1.92371 1.89585 1.90114 1.90069 2.10607 2.09918 2.07756 2.10514 2.08541 2.09250 2.10072 2.07977 2.10187 2.09502 2.09221 2.09595 2.09918 2.08795 2.09600 2.08873 2.09610 2.09835 -2.50514 1.97899 -0.28715 -1.30583 2.86862 0.86056 1.35239 -3.00203 -0.79704 -1.21616 -3.09632 0.98516 1.61500 -2.51967 -0.46823 2.56945 -1.56522 0.52222 -1.05881 1.04192 3.12949 -3.11931 -1.01858 1.06900 1.00338 3.10411 -1.09150 -1.05018 -3.14025 1.04509 1.03781 -1.05226 3.13308 -3.08232 1.11079 -0.98705 1.05382 -3.13792 -1.04410 -1.03666 1.05478 -3.13458 3.08655 -1.10520 0.98862 3.13103 1.04202 -1.05928 -1.09233 3.10184 1.00055 1.06272 -1.02629 -3.12759 -1.26443 1.84771 0.75873 -2.41232 2.89398 -0.27707 3.10756 -0.01627 -0.00493 -3.12876 -3.11104 -0.01289 0.00157 3.09972 0.00317 -3.13914 3.12692 -0.01539 0.00357 3.13456 -3.09403 0.03696 0.00201 -3.14038 -3.13887 0.00192 -0.00536 3.13703 -3.13631 0.00609 0.00000 -0.00000 -0.00002 0.00002 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 0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 4.02530 3.52847 3.02308 3.01900 2.80869 2.77410 2.77770 2.87351 2.86827 2.07012 2.86721 2.87270 2.06575 2.84038 2.06309 2.05605 2.06167 2.06557 2.06685 2.06522 2.06596 2.06267 2.06540 2.06578 2.06254 2.06570 2.06114 2.06566 2.64572 2.64241 2.62978 2.05085 2.63504 2.04650 2.63878 2.04907 2.63282 2.04897 2.04896 1.74629 1.82019 1.87906 1.93761 1.70523 2.04534 2.04994 2.08717 2.11270 1.89794 1.84954 1.88612 1.99193 1.91953 1.91483 1.84738 1.90142 1.88927 1.99133 1.91081 1.91992 1.98738 1.79654 1.87301 1.94561 1.94910 1.90433 1.92680 1.92166 1.91825 1.90193 1.89898 1.89573 1.92232 1.92115 1.92975 1.89592 1.89569 1.89837 1.92571 1.91703 1.92840 1.89739 1.89674 1.89798 1.91394 1.92802 1.92372 1.89584 1.90116 1.90069 2.10607 2.09918 2.07756 2.10514 2.08540 2.09251 2.10072 2.07977 2.10187 2.09502 2.09223 2.09594 2.09918 2.08794 2.09601 2.08873 2.09609 2.09836 -2.50512 1.97904 -0.28709 -1.30590 2.86854 0.86050 1.35216 -3.00224 -0.79730 -1.21592 -3.09607 0.98542 1.61535 -2.51930 -0.46783 2.56943 -1.56525 0.52220 -1.05865 1.04206 3.12967 -3.11916 -1.01844 1.06916 1.00353 3.10424 -1.09133 -1.05014 -3.14022 1.04512 1.03784 -1.05225 3.13309 -3.08232 1.11078 -0.98706 1.05355 -3.13820 -1.04434 -1.03693 1.05450 -3.13483 3.08627 -1.10548 0.98838 3.13079 1.04179 -1.05951 -1.09259 3.10159 1.00030 1.06247 -1.02653 -3.12783 -1.26459 1.84756 0.75857 -2.41246 2.89380 -0.27724 3.10760 -0.01624 -0.00491 -3.12875 -3.11108 -0.01292 0.00154 3.09971 0.00316 -3.13915 3.12693 -0.01538 0.00357 3.13458 -3.09403 0.03697 0.00200 -3.14040 -3.13888 0.00191 -0.00535 3.13705 -3.13630 0.00609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.001158 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.610838e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1301 1.8672 1.5998 1.5975 1.4863 1.468 1.4699 1.5206 1.5178 1.0955 1.5173 1.5202 1.0931 1.5031 1.0917 1.088 1.091 1.0931 1.0937 1.0929 1.0933 1.0915 1.093 1.0932 1.0914 1.0931 1.0907 1.0931 1.4 1.3983 1.3916 1.0853 1.3944 1.083 1.3964 1.0843 1.3932 1.0843 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.053 104.289 107.6608 111.0162 97.7044 117.1881 117.4548 119.5821 121.0544 108.7455 105.9699 108.0654 114.1275 109.9833 109.711 105.8479 108.9425 108.2474 114.0955 109.4804 110.0034 113.8676 102.9336 107.3151 111.4757 111.6754 109.1107 110.3985 110.1019 109.9063 108.9731 108.8045 108.6169 110.1411 110.0739 110.5677 108.6274 108.6144 108.7678 110.3368 109.8362 110.4886 108.7129 108.6756 108.7458 109.6613 110.4677 110.2207 108.624 108.9276 108.9015 120.6691 120.2744 119.0353 120.6156 119.4852 119.8914 120.3623 119.1621 120.4284 120.0359 119.875 120.089 120.2744 119.6307 120.0922 119.6754 120.098 120.2266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -143.5342 113.3879 -16.4527 -74.8183 164.3596 49.3066 77.4862 -172.0036 -45.6669 -69.6807 -177.406 56.4452 92.5328 -144.3664 -26.8273 147.2186 -89.6805 29.9211 -60.6656 59.6974 179.3066 -178.7232 -58.3602 61.249 57.4895 177.8525 -62.5383 -60.1707 -179.9229 59.8793 59.4623 -60.2899 179.5123 -176.604 63.6438 -56.554 60.3796 -179.7896 -59.8224 -59.3964 60.4344 -179.5984 176.846 -63.3232 56.644 179.395 59.7031 -60.6921 -62.5856 177.7224 57.3273 60.8896 -58.8023 -179.1975 -72.4462 105.8659 43.4719 -138.216 165.8128 -15.8751 178.0501 -0.9319 -0.2827 -179.2647 -178.2496 -0.7384 0.0899 177.6012 0.1813 -179.8595 179.1592 -0.8816 0.2045 179.5971 -177.275 2.1176 0.1151 -179.9306 -179.844 0.1103 -0.3072 179.7386 -179.6971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460144753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.17606099999983 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4.297606 2.483729 2.482728 0.000000 C13H21O3PS 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 0 267.17606099999983 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0.6050886 0.2304664 0.2068381 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= 550 549 550 550 550 MxSgAt= 39 MxSgA2= 39. 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= 538 RedAO= T EigKep= 1.73D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 553 553 553 553 553 MxSgAt= 39 MxSgA2= 39. 1 2.74455552e-01 -1.60244813e-01 -1.88508008e-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 16 15 8 8 8 6 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 0.002728841 0.004184117 -0.010990024 0.001317192 -0.000191752 -0.005020120 -0.000099978 -0.005488160 -0.003135468 0.006460382 -0.003654824 0.000577433 -0.001631049 0.001150063 0.010199095 0.008008135 0.005364261 0.005790210 -0.010960829 -0.003647640 -0.001017125 -0.003147425 0.006166074 0.003730431 0.002900923 -0.002401133 0.000479733 -0.000214897 0.004661090 -0.001141667 -0.000555745 -0.001681195 -0.003488300 -0.001275844 -0.001171530 0.004399204 0.000829458 0.002042961 0.000308017 -0.000032525 0.001737434 -0.004968655 0.002905350 0.001142431 0.004529536 -0.003198604 -0.001108234 -0.004122838 -0.000450782 -0.001792689 0.004811177 -0.004487485 -0.003060002 0.000869422 -0.002129796 -0.000871432 -0.000006104 0.001812328 0.000791526 0.000094881 -0.000098171 0.000320628 -0.001352771 0.000951345 -0.001102644 0.000800842 -0.001491938 -0.001458668 0.000347430 -0.000682198 -0.000000458 -0.002098187 0.001323446 0.001567474 0.001193768 0.000100592 -0.001347944 -0.001784473 0.001664973 0.000732293 0.001421092 -0.001575668 -0.000194571 0.000160329 0.001800594 -0.000576634 0.000976468 -0.002282829 -0.000615348 0.000290271 0.001044932 0.001543701 -0.000829110 -0.002105649 -0.000444691 -0.000481700 0.000983937 0.001673647 0.000547662 0.001829120 -0.000864252 -0.000710806 0.000462588 0.000497266 -0.000988315 0.001753724 0.000012636 0.000259912 -0.001022781 -0.000344840 -0.001245850 -0.000201392 -0.000622151 0.001383310 -0.001232273 -0.000946813 0.000211292 0.010990024 0.002929338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.64516721463 -1473.64516879775 -0.000001583117 -1473.64516875567 0.000000042073 -1473.64516882801 -0.000000072335 -1473.64516882939 -0.000000001379 -1473.64516882968 -0.000000000288 -1473.64516882969 -0.000000000010 -1473.64516882971 -0.000000000027 -1473.64516883 8 1.469394372014e+03 -6.976396443051e+03 2.280220047987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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) PT123836.600S 2024-09-11T12:26:09.000 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 S P O O O C 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 0.196643 -0.189330 0.033158 0.089309 -0.210061 -0.115518 0.123108 -0.947668 -0.493418 -0.418649 -0.512545 -0.497445 1.133713 -0.592436 -0.289766 -0.257851 -0.292867 -0.077358 0.193703 0.210052 0.205561 0.229931 0.154921 0.156055 0.141626 0.154710 0.137451 0.167809 0.153048 0.143561 0.159924 0.142122 0.165481 0.151975 0.122014 0.153059 0.124384 0.127168 0.124422 -0.00000 -88.85482 -77.18205 -19.15285 -19.15073 -19.08803 -10.24385 -10.23922 -10.21610 -10.19311 -10.18407 -10.18311 -10.18293 -10.18157 -10.17795 -10.16767 -10.16442 -10.16322 -10.16025 -7.94155 -6.66398 -5.90506 -5.90167 -5.89564 -4.82617 -4.82581 -4.82440 -1.08478 -1.03789 -0.97401 -0.87170 -0.80909 -0.80161 -0.78543 -0.75615 -0.74533 -0.70005 -0.69712 -0.67287 -0.63824 -0.61712 -0.59518 -0.59327 -0.56038 -0.53428 -0.52362 -0.48919 -0.47257 -0.46810 -0.46563 -0.45857 -0.45654 -0.44828 -0.43339 -0.43146 -0.41947 -0.41286 -0.40729 -0.40388 -0.39772 -0.39646 -0.38954 -0.38155 -0.37527 -0.36776 -0.36331 -0.36178 -0.35774 -0.34830 -0.34676 -0.34030 -0.31859 -0.31202 -0.29940 -0.28995 -0.26714 -0.26155 -0.24924 -0.03460 -0.02203 -0.01136 0.00168 0.00623 0.01549 0.01644 0.02393 0.02835 0.03035 0.03258 0.04050 0.04341 0.04503 0.04953 0.05226 0.05697 0.05810 0.06250 0.06748 0.07123 0.07200 0.07396 0.07685 0.07945 0.08329 0.08649 0.09213 0.09685 0.10129 0.10602 0.10986 0.11079 0.11558 0.12112 0.12250 0.12285 0.12679 0.13337 0.13667 0.13827 0.14265 0.14329 0.14666 0.15157 0.15516 0.15854 0.16097 0.16201 0.16473 0.16789 0.17444 0.17479 0.17948 0.18429 0.18607 0.18882 0.19082 0.19356 0.19760 0.20146 0.20219 0.20303 0.20423 0.21430 0.21653 0.22146 0.22471 0.22570 0.23052 0.23111 0.23314 0.23339 0.23977 0.24301 0.24456 0.24838 0.24982 0.25254 0.25656 0.25898 0.26284 0.26543 0.26675 0.26970 0.27491 0.27974 0.28839 0.29252 0.29392 0.30341 0.30625 0.31296 0.31491 0.32226 0.32676 0.32922 0.33547 0.33927 0.34042 0.34255 0.35136 0.35602 0.35797 0.36255 0.36759 0.38337 0.39133 0.39477 0.39663 0.40598 0.41031 0.41226 0.42024 0.42941 0.44044 0.44982 0.45691 0.46938 0.47557 0.48234 0.49678 0.50721 0.51229 0.51415 0.51792 0.52395 0.53258 0.54154 0.54634 0.55149 0.55298 0.56068 0.56241 0.56609 0.57250 0.57969 0.59075 0.59302 0.60384 0.60481 0.61052 0.62263 0.62415 0.62989 0.64238 0.64534 0.64824 0.65688 0.66189 0.66948 0.67330 0.67562 0.68114 0.69057 0.69302 0.69913 0.70129 0.70342 0.70601 0.71337 0.71817 0.72138 0.73171 0.73375 0.74339 0.74819 0.75378 0.76051 0.76787 0.77155 0.77929 0.78952 0.79111 0.79814 0.80204 0.81250 0.82201 0.83453 0.84547 0.85045 0.86125 0.86598 0.87193 0.87742 0.88695 0.90424 0.91577 0.92020 0.93455 0.94197 0.95783 0.96491 0.97484 0.98567 0.99167 1.00479 1.01433 1.01910 1.03232 1.03497 1.05032 1.06074 1.07718 1.09444 1.09891 1.10533 1.11445 1.12571 1.14328 1.15103 1.16025 1.17346 1.18077 1.19050 1.20398 1.21132 1.23550 1.24640 1.24732 1.28344 1.28514 1.30280 1.31851 1.35214 1.36745 1.38647 1.41143 1.42155 1.43656 1.45084 1.45700 1.46197 1.46550 1.46973 1.47512 1.48100 1.49011 1.49743 1.52309 1.52741 1.53653 1.54366 1.54729 1.55162 1.55468 1.56401 1.56578 1.58174 1.58438 1.58610 1.60158 1.60706 1.61319 1.62434 1.63782 1.64148 1.64467 1.65329 1.66212 1.66935 1.67399 1.68036 1.68391 1.68624 1.70831 1.71674 1.73301 1.73917 1.74404 1.75340 1.76838 1.77708 1.78410 1.78608 1.79311 1.79543 1.80471 1.81244 1.82177 1.83878 1.85467 1.87158 1.88455 1.89020 1.90448 1.91179 1.91809 1.93091 1.93363 1.94606 1.95350 1.95757 1.95935 1.96150 1.96576 1.98745 2.00296 2.00917 2.01402 2.04640 2.04950 2.05930 2.07764 2.08454 2.10272 2.11113 2.11602 2.14345 2.15386 2.16605 2.19462 2.20445 2.23032 2.25933 2.28829 2.30133 2.31321 2.32829 2.34826 2.35751 2.37073 2.38267 2.38963 2.40262 2.41835 2.42132 2.45021 2.47807 2.49573 2.50173 2.50915 2.52074 2.52355 2.52874 2.53845 2.54319 2.55267 2.56928 2.57176 2.59000 2.59589 2.60221 2.62051 2.62162 2.63347 2.64391 2.66131 2.66804 2.67814 2.69369 2.70220 2.70365 2.70886 2.71556 2.71979 2.74493 2.75792 2.76326 2.77922 2.78860 2.80541 2.82433 2.83477 2.83805 2.84709 2.86497 2.87977 2.89342 2.89554 2.90439 2.91265 2.91652 2.93778 2.94441 2.94825 2.95121 2.95817 2.97425 2.98504 2.99108 3.01061 3.03355 3.04373 3.07396 3.09205 3.10197 3.10739 3.11920 3.14919 3.17431 3.17858 3.18589 3.27143 3.28989 3.36599 3.38739 3.41046 3.42595 3.46723 3.51918 3.54970 3.60225 3.63004 3.70073 3.77793 3.78111 3.78730 3.79583 3.80021 3.84061 3.84913 3.85101 3.85864 3.94904 3.98588 3.99496 4.02998 4.13242 4.14583 4.15896 4.16431 4.28618 4.29235 4.30205 4.84124 5.09487 5.11496 5.12491 5.14628 5.16617 5.23753 5.29308 5.43357 5.55559 7.35731 7.98655 13.98808 14.07438 14.11886 17.39058 17.49845 17.50166 23.64277 23.79720 23.82137 23.86440 23.95917 23.96457 23.96674 23.97490 23.98059 23.99603 24.07033 24.09438 24.18954 49.92795 49.94392 49.96852 163.48333 189.18319 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 S P O O O C 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 0.150920 -0.125724 0.035417 0.083281 -0.240125 -0.140055 0.074168 -0.945231 -0.417596 -0.437761 -0.530001 -0.506513 1.204529 -0.696362 -0.332429 -0.186511 -0.243917 -0.103883 0.187650 0.215179 0.203312 0.236683 0.171074 0.154374 0.137730 0.157840 0.143680 0.155628 0.154850 0.144643 0.159564 0.144364 0.170471 0.153097 0.122385 0.163817 0.125940 0.129534 0.125977 -0.00000 3.39307952e-01 -2.53709318e-01 -2.73398785e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8624 -0.6449 -0.6949 1.2816 -111.4481 -121.4139 -127.5927 7.3951 -2.7010 1.7617 8.7034 -1.2623 -7.4411 7.3951 -2.7010 1.7617 -50.0221 7.2602 -2.4373 -9.0442 8.6055 0.6169 3.7955 3.7748 -2.6530 8.9297 -5066.6967 -1629.9125 -974.7465 139.0509 -67.3712 15.2871 6.1317 7.5645 5.9552 -1210.9424 -1038.4880 -441.5324 30.3935 -25.6835 0.7930 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.6451688 7.692E-9 5.148E-6 5.0886354,0.8377825,-5.9264179,6.0542753,2.1245954,-0.7926359 C01 [X(C13H21O3P1S1)] -0.3844455 0.2274883 -0.2338716 -0.000001110 0.000005051 0.000006350 0.000020407 0.000023830 -0.000004322 -0.000014660 -0.000000174 0.000018744 0.000005259 -0.000024355 -0.000007989 -0.000004034 -0.000005172 0.000003269 -0.000002891 0.000005617 -0.000017579 -0.000005338 0.000004729 0.000002024 0.000001235 -0.000003246 -0.000004484 0.000000893 -0.000001186 -0.000002223 0.000002466 -0.000004782 -0.000003865 -0.000002822 -0.000001274 -0.000004034 -0.000002886 -0.000001661 0.000002407 -0.000000473 0.000000549 0.000003739 -0.000002590 -0.000000972 -0.000000032 0.000002548 0.000000737 -0.000000429 0.000001477 0.000003983 -0.000001759 -0.000003531 -0.000002217 -0.000002390 0.000002578 -0.000001619 0.000004242 0.000003252 -0.000002184 0.000005144 0.000001085 0.000000039 -0.000000850 -0.000000376 0.000000050 -0.000000758 -0.000000419 0.000001197 0.000000839 0.000000438 -0.000000594 0.000000953 -0.000001080 0.000000190 0.000000069 -0.000000974 -0.000000320 0.000002386 0.000000861 0.000001023 0.000000810 -0.000001200 0.000001429 0.000000533 -0.000003084 -0.000000234 0.000001050 0.000001370 0.000001363 0.000000282 0.000000738 -0.000001324 -0.000000311 -0.000000434 0.000000121 0.000000282 0.000000230 0.000001644 -0.000000447 0.000001558 -0.000000067 -0.000000986 -0.000000235 -0.000000059 -0.000001509 0.000000701 0.000000465 0.000000355 0.000001519 -0.000000414 -0.000000297 -0.000000330 -0.000001062 0.000000683 0.000000642 0.000000074 0.000000523 -0.000000788 0.000000825 -0.000000420 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2577,1.4663,-1.0563;1.1745,-.083,.0823;2.7099,-.0465,-.3656;.7868,-1.4768,-.5954;.8859,.0782,1.5313;3.5964,.994,.1696;-.5888,-1.9915,-.5372;-.969,2.109,.1962;4.282,.458,1.4165;4.5487,1.3513,-.957;-.8015,-2.7525,-1.8325;-.7456,-2.8402,.7141;-2.1582,1.2123,.3982;-3.15,1.1092,-.5845;-2.2705,.4411,1.5593;-4.23,.2483,-.414;-3.3546,-.4186,1.7322;-4.3345,-.5204,.747;2.9827,1.8648,.4248;-1.2719,-1.139,-.4989;-1.2623,3.0739,-.2219;-.4271,2.2732,1.1253;3.5424,.2005,2.1761;4.8646,-.4337,1.171;4.9576,1.2151,1.8246;5.1224,.4712,-1.2582;5.2456,2.1265,-.6276;3.9966,1.7205,-1.8233;-.0869,-3.5758,-1.9111;-1.8142,-3.1633,-1.8594;-.6684,-2.0911,-2.6905;-1.7686,-3.2206,.7747;-.5414,-2.2463,1.6059;-.0538,-3.6862,.6861;-3.064,1.6954,-1.4938;-1.485,.4897,2.3031;-4.9901,.1763,-1.184;-3.4265,-1.016,2.6342;-5.175,-1.1923,.8804; Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization iprobenfos CONF235 gas EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2577,1.4663,-1.0563;1.1745,-.083,.0823;2.7099,-.0465,-.3656;.7868,-1.4768,-.5954;.8859,.0782,1.5313;3.5964,.994,.1696;-.5888,-1.9915,-.5372;-.969,2.109,.1962;4.282,.458,1.4165;4.5487,1.3513,-.957;-.8015,-2.7525,-1.8325;-.7456,-2.8402,.7141;-2.1582,1.2123,.3982;-3.15,1.1092,-.5845;-2.2705,.4411,1.5593;-4.23,.2483,-.414;-3.3546,-.4186,1.7322;-4.3345,-.5204,.747;2.9827,1.8648,.4248;-1.2719,-1.139,-.4989;-1.2623,3.0739,-.2219;-.4271,2.2732,1.1253;3.5424,.2005,2.1761;4.8646,-.4337,1.171;4.9576,1.2151,1.8246;5.1224,.4712,-1.2582;5.2457,2.1265,-.6276;3.9966,1.7205,-1.8233;-.0869,-3.5758,-1.9111;-1.8142,-3.1633,-1.8594;-.6684,-2.0911,-2.6905;-1.7686,-3.2206,.7747;-.5414,-2.2463,1.6059;-.0538,-3.6862,.6861;-3.064,1.6954,-1.4938;-1.485,.4897,2.3031;-4.9901,.1763,-1.184;-3.4265,-1.016,2.6342;-5.175,-1.1923,.8804; Optimization iprobenfos CONF235 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 32 31 16 16 16 12 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 12.0000000 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 0 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 3.6000000 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 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1301 1.8672 1.5998 1.5975 1.4863 1.468 1.4699 1.5206 1.5178 1.0955 1.5173 1.5202 1.0931 1.5031 1.0917 1.088 1.091 1.0931 1.0937 1.0929 1.0933 1.0915 1.093 1.0932 1.0914 1.0931 1.0907 1.0931 1.4 1.3983 1.3916 1.0853 1.3944 1.083 1.3964 1.0843 1.3932 1.0843 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 100.053 104.289 107.6608 111.0162 97.7044 117.1881 117.4548 119.5821 121.0544 108.7455 105.9699 108.0654 114.1275 109.9833 109.711 105.8479 108.9425 108.2474 114.0955 109.4804 110.0034 113.8676 102.9336 107.3151 111.4757 111.6754 109.1107 110.3985 110.1019 109.9063 108.9731 108.8045 108.6169 110.1411 110.0739 110.5677 108.6274 108.6144 108.7678 110.3368 109.8362 110.4886 108.7129 108.6756 108.7458 109.6613 110.4677 110.2207 108.624 108.9276 108.9015 120.6691 120.2744 119.0353 120.6156 119.4852 119.8914 120.3623 119.1621 120.4284 120.0359 119.875 120.089 120.2744 119.6307 120.0922 119.6754 120.098 120.2266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -143.5342 113.3879 -16.4527 -74.8183 164.3596 49.3066 77.4862 -172.0036 -45.6669 -69.6807 -177.406 56.4452 92.5328 -144.3664 -26.8273 147.2186 -89.6805 29.9211 -60.6656 59.6974 179.3066 -178.7232 -58.3602 61.249 57.4895 177.8525 -62.5383 -60.1707 -179.9229 59.8793 59.4623 -60.2899 179.5123 -176.604 63.6438 -56.554 60.3796 -179.7896 -59.8224 -59.3964 60.4344 -179.5984 176.846 -63.3232 56.644 179.395 59.7031 -60.6921 -62.5856 177.7224 57.3273 60.8896 -58.8023 -179.1975 -72.4462 105.8659 43.4719 -138.216 165.8128 -15.8751 178.0501 -0.9319 -0.2827 -179.2647 -178.2496 -0.7384 0.0899 177.6012 0.1813 -179.8595 179.1592 -0.8816 0.2045 179.5971 -177.275 2.1176 0.1151 -179.9306 -179.844 0.1103 -0.3072 179.7386 -179.6971 0.3487 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00251 0.00255 0.00265 0.00323 0.00331 0.00350 0.00539 0.00720 0.01008 0.01448 0.01704 0.01740 0.01804 0.02080 0.02347 0.02474 0.02630 0.02854 0.02870 0.03593 0.03758 0.03778 0.04380 0.04391 0.04450 0.04452 0.04472 0.04496 0.04593 0.04597 0.05015 0.05855 0.05896 0.06916 0.06946 0.07257 0.08944 0.10999 0.11526 0.11581 0.11926 0.12020 0.12112 0.12245 0.12285 0.12454 0.12533 0.12613 0.12669 0.12718 0.12812 0.12982 0.13351 0.13652 0.13770 0.14465 0.14875 0.14915 0.15003 0.15185 0.16174 0.17085 0.17541 0.18909 0.19019 0.19180 0.19382 0.19465 0.19689 0.19719 0.20331 0.21408 0.25637 0.27131 0.28287 0.28925 0.29146 0.29376 0.31199 0.31337 0.31820 0.33332 0.33361 0.33498 0.33530 0.33570 0.33592 0.33617 0.33675 0.33780 0.33912 0.34194 0.34338 0.34398 0.34581 0.34636 0.34737 0.35230 0.35472 0.35504 0.35670 0.35955 0.37403 0.39761 0.40958 0.41631 0.46184 0.46338 0.50417 0.59869 0.68949 Angle between quadratic step and forces= 70.29 degrees. 1 2 0.00060265 0.00000028 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4.02532 3.52850 3.02315 3.01891 2.80869 2.77413 2.77767 2.87351 2.86827 2.07012 2.86720 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1.06914 1.00348 3.10417 -1.09138 -1.05034 -3.14043 1.04495 1.03759 -1.05251 3.13287 -3.08257 1.11053 -0.98728 1.05354 -3.13822 -1.04435 -1.03695 1.05448 -3.13484 3.08625 -1.10550 0.98836 3.13074 1.04173 -1.05956 -1.09264 3.10153 1.00024 1.06242 -1.02659 -3.12788 -1.26466 1.84749 0.75848 -2.41256 2.89371 -0.27733 3.10760 -0.01625 -0.00491 -3.12875 -3.11108 -0.01292 0.00155 3.09971 0.00316 -3.13914 3.12693 -0.01537 0.00357 3.13458 -3.09403 0.03697 0.00200 -3.14041 -3.13889 0.00189 -0.00535 3.13706 -3.13630 0.00610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000003 0.002576 0.000603 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.953955e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1753.1828708602 39 39 39 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 -0.0460166395 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6.934581 3.787274 3.803761 4.301013 1.773722 0.000000 5.447998 3.854342 4.689503 2.688892 3.970834 5.957782 2.157420 5.887337 6.042076 7.018511 2.788185 1.093103 5.339114 5.847784 4.765557 5.842151 4.760911 5.324461 6.332671 3.062015 6.926944 5.987214 5.500837 5.916439 7.101624 6.917933 7.974828 7.206587 2.599766 3.138693 3.784569 1.779039 1.776784 0.000000 3.358174 4.859205 6.135506 5.069399 5.231461 6.900662 4.542606 2.723297 7.997743 7.639332 5.001765 5.551779 2.152590 1.085262 3.394705 2.149356 3.867928 3.397874 6.346041 3.497893 2.600740 3.761209 7.703743 8.631087 8.694161 8.280768 8.365747 7.068329 6.068165 5.030201 4.637713 5.567038 5.613239 6.540204 0.000000 3.908431 3.511824 5.000648 4.174850 2.527002 5.534122 3.876497 2.706845 5.834773 6.912025 5.299278 3.762988 2.145660 3.390381 1.082958 3.869916 2.155628 3.400255 5.037797 3.247955 3.619769 2.384759 5.037308 6.515419 6.500922 7.506035 7.521259 6.970623 6.020173 5.547876 5.680044 4.022818 2.976934 4.701144 4.285262 0.000000 5.405546 6.298688 7.746566 6.037562 6.473750 8.730914 4.948692 4.670106 9.633963 9.613607 5.151989 5.542398 3.405320 2.148403 3.871870 1.084320 3.395969 2.154948 8.306961 4.003048 4.818511 5.527286 9.170329 10.150481 10.444518 10.117112 10.434740 9.140842 6.216756 4.657853 5.107603 5.074800 5.782976 6.540815 2.472627 4.954173 0.000000 5.775345 5.343413 6.898853 5.328648 4.583646 7.709455 4.366039 4.663538 7.942033 9.061190 5.464187 3.768496 3.401959 3.866967 2.148248 3.396437 1.084267 2.152113 7.366082 3.804424 5.437631 4.700224 7.089118 8.439282 8.713588 9.510334 9.783717 9.080763 6.193945 5.234716 6.092175 3.326630 3.300690 4.722231 4.952152 2.479201 4.294731 0.000000 6.350814 6.494893 8.064522 6.148323 6.226663 9.067649 4.866392 5.390466 9.614808 10.217452 5.377859 4.728911 3.887849 3.397608 3.400680 2.154996 2.153533 1.084263 8.723648 4.139968 5.892726 5.883208 8.922538 10.072331 10.457361 10.647877 11.039847 9.995633 6.273892 4.762979 5.819613 3.965912 4.806947 5.699370 4.293306 4.297606 2.483729 2.482728 0.000000 C13H21O3PS 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4997,-1.3057,-1.2071;-1.146,.2382,.1106;-2.6892,.4488,-.2547;-.5989,1.6253,-.4628;-.8216,-.0954,1.5222;-3.6872,-.5099,.235;.8357,1.9443,-.4347;.6783,-2.2208,-.084;-4.2395,-.0068,1.5594;-4.7261,-.6297,-.8651;1.0966,2.7885,-1.6682;1.1603,2.6433,.8756;1.9871,-1.5136,.1306;2.9414,-1.4518,-.8919;2.2531,-.8768,1.3467;4.1359,-.7623,-.7058;3.4515,-.1892,1.5349;4.3939,-.1269,.5106;-3.1891,-1.4748,.3794;1.396,1.0086,-.5082;.8182,-3.1726,-.6001;.1585,-2.398,.8553;-3.4403,.0774,2.2973;-4.7036,.9736,1.4247;-4.9952,-.7021,1.9359;-5.1853,.3433,-1.0566;-5.5087,-1.3326,-.5672;-4.267,-.9861,-1.789;.4995,3.7033,-1.6357;2.1542,3.0613,-1.7141;.8378,2.2342,-2.5722;2.2275,2.8766,.9135;.9139,2.0007,1.7218;.591,3.5727,.9592;2.7374,-1.9333,-1.8428;1.5003,-.8899,2.1251;4.8657,-.7202,-1.5066;3.6428,.3059,2.4804;5.3237,.4115,.6563; 0.6050886 0.2304664 0.2068381 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= 538 RedAO= T EigKep= 1.73D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 549 549 549 549 549 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.64516882980 -1473.64516882975 0.000000000059 -1473.64516883 2 1.469394371991e+03 -6.976396440199e+03 2.280220045158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.66% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 2.03D+02 5.30D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 5.23D+01 1.18D+00. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 3.66D-01 5.21D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 1.17D-03 2.75D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 2.78D-06 1.56D-04. 94 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 3.74D-09 4.60D-06. 22 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 4.81D-12 2.36D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 5.86D-15 8.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 704 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.208 12.124 179.477 -0.956 11.309 183.421 321.357 19.970 274.045 -2.596 24.210 312.094 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41127.900S 2024-09-11T13:52:06.000 -88.85482 -77.18205 -19.15285 -19.15073 -19.08803 -10.24385 -10.23922 -10.21610 -10.19311 -10.18407 -10.18311 -10.18293 -10.18157 -10.17795 -10.16767 -10.16442 -10.16322 -10.16025 -7.94155 -6.66398 -5.90506 -5.90167 -5.89564 -4.82617 -4.82581 -4.82440 -1.08478 -1.03789 -0.97401 -0.87170 -0.80909 -0.80161 -0.78543 -0.75615 -0.74533 -0.70005 -0.69712 -0.67287 -0.63824 -0.61712 -0.59518 -0.59327 -0.56038 -0.53428 -0.52362 -0.48919 -0.47257 -0.46810 -0.46563 -0.45857 -0.45654 -0.44828 -0.43339 -0.43146 -0.41947 -0.41286 -0.40729 -0.40388 -0.39772 -0.39646 -0.38954 -0.38155 -0.37527 -0.36776 -0.36331 -0.36178 -0.35774 -0.34830 -0.34676 -0.34030 -0.31859 -0.31202 -0.29940 -0.28995 -0.26714 -0.26155 -0.24924 -0.03460 -0.02203 -0.01136 0.00168 0.00623 0.01549 0.01644 0.02393 0.02835 0.03035 0.03258 0.04050 0.04341 0.04503 0.04953 0.05226 0.05697 0.05810 0.06250 0.06748 0.07123 0.07200 0.07396 0.07685 0.07945 0.08329 0.08649 0.09213 0.09685 0.10129 0.10602 0.10986 0.11079 0.11558 0.12112 0.12250 0.12285 0.12679 0.13337 0.13667 0.13827 0.14265 0.14329 0.14666 0.15157 0.15516 0.15854 0.16097 0.16201 0.16473 0.16789 0.17444 0.17479 0.17948 0.18429 0.18607 0.18882 0.19082 0.19356 0.19760 0.20146 0.20219 0.20303 0.20423 0.21430 0.21653 0.22146 0.22471 0.22570 0.23052 0.23111 0.23314 0.23339 0.23977 0.24301 0.24456 0.24838 0.24982 0.25254 0.25656 0.25898 0.26284 0.26543 0.26675 0.26970 0.27491 0.27974 0.28839 0.29252 0.29392 0.30341 0.30625 0.31296 0.31491 0.32226 0.32676 0.32922 0.33547 0.33927 0.34042 0.34255 0.35136 0.35602 0.35797 0.36255 0.36759 0.38337 0.39133 0.39477 0.39663 0.40598 0.41031 0.41226 0.42024 0.42941 0.44044 0.44982 0.45691 0.46938 0.47557 0.48234 0.49678 0.50721 0.51229 0.51415 0.51792 0.52395 0.53258 0.54154 0.54634 0.55149 0.55298 0.56068 0.56241 0.56609 0.57250 0.57969 0.59075 0.59302 0.60384 0.60481 0.61052 0.62263 0.62415 0.62989 0.64238 0.64534 0.64824 0.65688 0.66189 0.66948 0.67330 0.67562 0.68114 0.69057 0.69302 0.69913 0.70129 0.70342 0.70601 0.71337 0.71817 0.72138 0.73171 0.73375 0.74339 0.74819 0.75378 0.76051 0.76787 0.77155 0.77929 0.78952 0.79111 0.79814 0.80204 0.81250 0.82201 0.83453 0.84547 0.85045 0.86125 0.86598 0.87193 0.87742 0.88695 0.90424 0.91577 0.92020 0.93455 0.94197 0.95783 0.96491 0.97484 0.98567 0.99167 1.00479 1.01433 1.01910 1.03232 1.03497 1.05032 1.06074 1.07718 1.09444 1.09891 1.10533 1.11445 1.12571 1.14328 1.15103 1.16025 1.17346 1.18077 1.19050 1.20398 1.21132 1.23550 1.24640 1.24732 1.28344 1.28514 1.30280 1.31851 1.35214 1.36745 1.38647 1.41143 1.42155 1.43656 1.45084 1.45700 1.46197 1.46550 1.46973 1.47512 1.48100 1.49011 1.49743 1.52309 1.52741 1.53653 1.54366 1.54729 1.55162 1.55468 1.56401 1.56578 1.58174 1.58438 1.58610 1.60158 1.60706 1.61319 1.62434 1.63782 1.64148 1.64467 1.65329 1.66212 1.66935 1.67399 1.68036 1.68391 1.68624 1.70831 1.71674 1.73301 1.73917 1.74404 1.75340 1.76838 1.77708 1.78410 1.78608 1.79311 1.79543 1.80471 1.81244 1.82177 1.83878 1.85467 1.87158 1.88455 1.89020 1.90448 1.91179 1.91809 1.93091 1.93363 1.94606 1.95350 1.95757 1.95935 1.96150 1.96576 1.98745 2.00296 2.00917 2.01402 2.04640 2.04950 2.05930 2.07764 2.08454 2.10272 2.11113 2.11602 2.14345 2.15386 2.16605 2.19462 2.20445 2.23032 2.25933 2.28829 2.30133 2.31321 2.32829 2.34826 2.35751 2.37073 2.38267 2.38963 2.40262 2.41835 2.42132 2.45021 2.47807 2.49573 2.50173 2.50915 2.52074 2.52355 2.52874 2.53845 2.54319 2.55267 2.56928 2.57176 2.59000 2.59589 2.60221 2.62051 2.62162 2.63347 2.64391 2.66131 2.66804 2.67814 2.69369 2.70220 2.70365 2.70886 2.71556 2.71979 2.74493 2.75792 2.76326 2.77922 2.78860 2.80541 2.82433 2.83477 2.83805 2.84709 2.86497 2.87977 2.89342 2.89554 2.90439 2.91265 2.91652 2.93778 2.94441 2.94825 2.95121 2.95817 2.97425 2.98504 2.99108 3.01061 3.03355 3.04373 3.07396 3.09205 3.10197 3.10739 3.11920 3.14919 3.17431 3.17858 3.18589 3.27143 3.28989 3.36599 3.38739 3.41046 3.42595 3.46723 3.51918 3.54970 3.60225 3.63004 3.70073 3.77793 3.78111 3.78730 3.79583 3.80021 3.84061 3.84913 3.85101 3.85864 3.94904 3.98588 3.99496 4.02998 4.13242 4.14583 4.15896 4.16431 4.28618 4.29235 4.30205 4.84124 5.09487 5.11496 5.12491 5.14628 5.16617 5.23753 5.29308 5.43357 5.55559 7.35731 7.98655 13.98808 14.07438 14.11886 17.39058 17.49845 17.50166 23.64277 23.79720 23.82137 23.86440 23.95917 23.96457 23.96674 23.97490 23.98059 23.99603 24.07033 24.09438 24.18954 49.92795 49.94392 49.96852 163.48333 189.18319 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 S P O O O C 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 0.150920 -0.125724 0.035417 0.083281 -0.240125 -0.140055 0.074168 -0.945231 -0.417596 -0.437761 -0.530001 -0.506513 1.204530 -0.696362 -0.332429 -0.186511 -0.243916 -0.103883 0.187650 0.215179 0.203312 0.236683 0.171074 0.154374 0.137730 0.157840 0.143680 0.155628 0.154850 0.144643 0.159564 0.144364 0.170471 0.153097 0.122385 0.163817 0.125940 0.129534 0.125977 -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 S P O O O C C C C C C C C C C C C C 0.150920 -0.125724 0.035417 0.083281 -0.240125 0.047595 0.289347 -0.505236 0.045582 0.019387 -0.070944 -0.038581 1.204530 -0.573977 -0.168613 -0.060571 -0.114382 0.022094 -0.00000 3.39308148e-01 -2.53709423e-01 -2.73398528e-01 2.44207557e+02 1.21236259e+01 1.79476855e+02 -9.56401810e-01 1.13086947e+01 1.83421105e+02 -5.0523 -0.0014 -0.0007 0.0008 3.8384 4.7901 29.0792 32.7176 39.8816 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.0757 32.7082 39.8654 46.1199 55.2327 62.3851 80.7980 93.3227 118.3384 154.9200 162.9698 221.1932 232.1120 233.9405 236.2064 246.9054 268.4065 272.7311 314.4766 330.8599 342.8240 356.0202 383.5196 409.1847 415.1460 428.7818 462.9025 477.4756 486.8170 528.7399 547.2417 572.4979 634.1484 658.7429 710.0974 751.5401 773.3665 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Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 267.17606099999983 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction iprobenfos CONF235 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 32 31 16 16 16 12 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 12.0000000 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 0 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 3.6000000 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 556 A 538 A 538 844 556 77 77 1753.1828708602 39 39 39 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 -0.0460166395 0.000000 2.130106 0.000000 2.962903 1.599783 0.000000 3.025599 1.597539 2.407631 0.000000 3.002875 1.486294 2.634621 2.636406 0.000000 3.587844 2.652001 1.468006 3.818872 3.168650 0.000000 3.597554 2.671201 3.833222 1.469881 3.276746 5.189273 0.000000 1.867204 3.067957 4.300655 4.070271 3.057282 4.699599 4.182879 0.000000 4.829706 3.424760 2.429400 4.472925 3.419223 1.520596 5.791471 5.637993 0.000000 4.293710 3.810864 2.384306 4.720255 4.607555 1.517823 6.143644 5.687600 2.550073 0.000000 4.418462 3.833694 4.669469 2.383417 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3.497893 2.600740 3.761209 7.703743 8.631087 8.694161 8.280768 8.365747 7.068329 6.068165 5.030201 4.637713 5.567038 5.613239 6.540204 0.000000 3.908431 3.511824 5.000648 4.174850 2.527002 5.534122 3.876497 2.706845 5.834773 6.912025 5.299278 3.762988 2.145660 3.390381 1.082958 3.869916 2.155628 3.400255 5.037797 3.247955 3.619769 2.384759 5.037308 6.515419 6.500922 7.506035 7.521259 6.970623 6.020173 5.547876 5.680044 4.022818 2.976934 4.701144 4.285262 0.000000 5.405546 6.298688 7.746566 6.037562 6.473750 8.730914 4.948692 4.670106 9.633963 9.613607 5.151989 5.542398 3.405320 2.148403 3.871870 1.084320 3.395969 2.154948 8.306961 4.003048 4.818511 5.527286 9.170329 10.150481 10.444518 10.117112 10.434740 9.140842 6.216756 4.657853 5.107603 5.074800 5.782976 6.540815 2.472627 4.954173 0.000000 5.775345 5.343413 6.898853 5.328648 4.583646 7.709455 4.366039 4.663538 7.942033 9.061190 5.464187 3.768496 3.401959 3.866967 2.148248 3.396437 1.084267 2.152113 7.366082 3.804424 5.437631 4.700224 7.089118 8.439282 8.713588 9.510334 9.783717 9.080763 6.193945 5.234716 6.092175 3.326630 3.300690 4.722231 4.952152 2.479201 4.294731 0.000000 6.350814 6.494893 8.064522 6.148323 6.226663 9.067649 4.866392 5.390466 9.614808 10.217452 5.377859 4.728911 3.887849 3.397608 3.400680 2.154996 2.153533 1.084263 8.723648 4.139968 5.892726 5.883208 8.922538 10.072331 10.457361 10.647877 11.039847 9.995633 6.273892 4.762979 5.819613 3.965912 4.806947 5.699370 4.293306 4.297606 2.483729 2.482728 0.000000 C13H21O3PS 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4997,-1.3057,-1.2071;-1.146,.2382,.1106;-2.6892,.4488,-.2547;-.5989,1.6253,-.4628;-.8216,-.0954,1.5222;-3.6872,-.5099,.235;.8357,1.9443,-.4347;.6783,-2.2208,-.084;-4.2395,-.0068,1.5594;-4.7261,-.6297,-.8651;1.0966,2.7885,-1.6682;1.1603,2.6433,.8756;1.9871,-1.5136,.1306;2.9414,-1.4518,-.8919;2.2531,-.8768,1.3467;4.1359,-.7623,-.7058;3.4515,-.1892,1.5349;4.3939,-.1269,.5106;-3.1891,-1.4748,.3794;1.396,1.0086,-.5082;.8182,-3.1726,-.6001;.1585,-2.398,.8553;-3.4403,.0774,2.2973;-4.7036,.9736,1.4247;-4.9952,-.7021,1.9359;-5.1853,.3433,-1.0566;-5.5087,-1.3326,-.5672;-4.267,-.9861,-1.789;.4995,3.7033,-1.6357;2.1542,3.0613,-1.7141;.8378,2.2342,-2.5722;2.2275,2.8766,.9135;.9139,2.0007,1.7218;.591,3.5727,.9592;2.7374,-1.9333,-1.8428;1.5003,-.8899,2.1251;4.8657,-.7202,-1.5066;3.6428,.3059,2.4804;5.3237,.4115,.6563; 0.6050886 0.2304664 0.2068381 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= 538 RedAO= T EigKep= 1.73D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 549 549 549 549 549 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.64516882976 -1473.64516883 1 1.469394372023e+03 -6.976396441127e+03 2.280220046054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 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 S P O O O C 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 0.150920 -0.125724 0.035417 0.083281 -0.240125 -0.140055 0.074168 -0.945231 -0.417596 -0.437761 -0.530001 -0.506513 1.204530 -0.696362 -0.332429 -0.186511 -0.243916 -0.103883 0.187650 0.215179 0.203312 0.236683 0.171074 0.154374 0.137730 0.157840 0.143680 0.155628 0.154850 0.144643 0.159564 0.144364 0.170471 0.153097 0.122385 0.163817 0.125940 0.129534 0.125977 -0.00000 0.8624 -0.6449 -0.6949 1.2816 -111.4482 -121.4139 -127.5927 7.3951 -2.7010 1.7617 8.7034 -1.2623 -7.4411 7.3951 -2.7010 1.7617 -50.0222 7.2602 -2.4373 -9.0442 8.6055 0.6170 3.7955 3.7748 -2.6530 8.9297 -5066.6969 -1629.9125 -974.7465 139.0509 -67.3711 15.2872 6.1317 7.5645 5.9552 -1210.9425 -1038.4881 -441.5324 30.3935 -25.6835 0.7930 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction iprobenfos CONF235 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6451688 RMSD=2.622e-09 Dipole=-0.3844453,0.2274884,-0.2338708 Quadrupole=5.0886314,0.837784,-5.9264154,6.0542757,2.1245926,-0.7926351 PG=C01 [X(C13H21O3P1S1)] 0 0.2576955936 1.4663069443 -1.0562605274 0 1.1745328838 -0.08303389 0.0822938249 0 2.7098901637 -0.046501828 -0.3656462114 0 0.7868279504 -1.4767964778 -0.5953800305 0 0.8858536677 0.0781539304 1.5313457007 0 3.5963995679 0.9940256073 0.1695588829 0 -0.588757075 -1.9915147922 -0.5372422514 0 -0.9689519419 2.1089628865 0.1962484428 0 4.2819727109 0.4579809389 1.4164983145 0 4.5487184082 1.3513106579 -0.9570394174 0 -0.8014943543 -2.7525035933 -1.8325061795 0 -0.7455933702 -2.8402399504 0.7141428178 0 -2.1582323349 1.2122989244 0.3982478283 0 -3.15001505 1.1092408629 -0.5845462786 0 -2.2705394842 0.4411176112 1.5592531243 0 -4.2300052697 0.248332639 -0.414018331 0 -3.3546369271 -0.4186321022 1.7321915486 0 -4.3345198603 -0.5204000263 0.7470110332 0 2.9827413546 1.8648439391 0.4247764242 0 -1.2718910856 -1.1389746036 -0.498896839 0 -1.2623084295 3.0738612717 -0.221856413 0 -0.4271252054 2.2732460219 1.1253405052 0 3.5424327665 0.2004653169 2.1761114755 0 4.864552989 -0.4336978996 1.1709895989 0 4.957625384 1.2150690734 1.8246066457 0 5.1224275737 0.4712300406 -1.2581767994 0 5.2456496037 2.1265416715 -0.6276151235 0 3.9966439479 1.7204704194 -1.8232670254 0 -0.0869279987 -3.5757805552 -1.9111283678 0 -1.814180803 -3.1633010885 -1.8593516517 0 -0.6684197767 -2.0910901185 -2.690458034 0 -1.7686071955 -3.2206279868 0.7747271969 0 -0.5414344385 -2.2462945556 1.6058779551 0 -0.0538452984 -3.6861543436 0.6860833658 0 -3.0639582585 1.6954395565 -1.4938086018 0 -1.4849597527 0.4897220507 2.3030949629 0 -4.9901117642 0.1762932961 -1.183952063 0 -3.4264925931 -1.0160218847 2.6341877802 0 -5.1749641213 -1.1923232103 0.8804196223 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 267.17606099999983 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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 iprobenfos CONF235 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 32 31 16 16 16 12 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 12.0000000 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 0 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 3.6000000 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 556 A 538 A 538 844 556 77 77 1753.1828708602 39 39 39 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 -0.0460166395 0.000000 2.130106 0.000000 2.962903 1.599783 0.000000 3.025599 1.597539 2.407631 0.000000 3.002875 1.486294 2.634621 2.636406 0.000000 3.587844 2.652001 1.468006 3.818872 3.168650 0.000000 3.597554 2.671201 3.833222 1.469881 3.276746 5.189273 0.000000 1.867204 3.067957 4.300655 4.070271 3.057282 4.699599 4.182879 0.000000 4.829706 3.424760 2.429400 4.472925 3.419223 1.520596 5.791471 5.637993 0.000000 4.293710 3.810864 2.384306 4.720255 4.607555 1.517823 6.143644 5.687600 2.550073 0.000000 4.418462 3.833694 4.669469 2.383417 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4.700224 7.089118 8.439282 8.713588 9.510334 9.783717 9.080763 6.193945 5.234716 6.092175 3.326630 3.300690 4.722231 4.952152 2.479201 4.294731 0.000000 6.350814 6.494893 8.064522 6.148323 6.226663 9.067649 4.866392 5.390466 9.614808 10.217452 5.377859 4.728911 3.887849 3.397608 3.400680 2.154996 2.153533 1.084263 8.723648 4.139968 5.892726 5.883208 8.922538 10.072331 10.457361 10.647877 11.039847 9.995633 6.273892 4.762979 5.819613 3.965912 4.806947 5.699370 4.293306 4.297606 2.483729 2.482728 0.000000 C13H21O3PS 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 0 267.17606099999983 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0.6050886 0.2304664 0.2068381 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= 538 RedAO= T EigKep= 1.73D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 549 549 549 549 549 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.64516882976 -1473.64516883 1 1.469394372023e+03 -6.976396441127e+03 2.280220046054e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414948528 LenY= 1414638836 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0297 246.51 0.0241 0.000 75 78 0.14961 76 78 -0.24995 77 78 0.59528 77 80 0.16682 -1473.46033157 2 Singlet-A 5.1431 241.07 0.0035 0.000 75 78 0.29669 75 79 -0.16724 76 78 0.38036 76 79 0.11842 77 78 0.13759 77 79 0.44533 3 Singlet-A 5.5343 224.03 0.0245 0.000 75 80 0.14203 76 80 -0.13500 77 78 -0.19208 77 80 0.60729 77 81 0.10976 77 83 -0.10859 4 Singlet-A 5.6536 219.30 0.0152 0.000 75 78 0.43007 75 79 -0.15885 76 78 -0.17453 76 79 0.39516 77 78 -0.16203 77 79 -0.24810 5 Singlet-A 5.7089 217.18 0.1457 0.000 75 78 0.18977 75 79 0.33493 76 78 -0.38345 77 78 -0.16660 77 79 0.39670 6 Singlet-A 6.0193 205.98 0.0028 0.000 75 80 -0.24146 76 80 0.53742 77 80 0.24573 77 81 -0.22109 7 Singlet-A 6.1482 201.66 0.0043 0.000 75 79 0.15834 75 80 0.26718 76 80 0.33129 77 81 0.48439 8 Singlet-A 6.1790 200.65 0.0142 0.000 74 78 0.68874 9 Singlet-A 6.2135 199.54 0.0168 0.000 75 80 0.45428 76 79 -0.13818 76 80 0.15736 77 81 -0.31363 77 82 -0.29163 77 83 -0.11475 10 Singlet-A 6.3056 196.62 0.0100 0.000 75 80 0.23301 75 81 0.11106 76 81 -0.20141 77 81 -0.20170 77 82 0.51937 77 83 0.19490 PT17288.700S 2024-09-11T14:28:50.000 -88.85482 -77.18205 -19.15285 -19.15073 -19.08803 -10.24385 -10.23922 -10.21610 -10.19311 -10.18407 -10.18311 -10.18293 -10.18157 -10.17795 -10.16767 -10.16442 -10.16322 -10.16025 -7.94155 -6.66398 -5.90506 -5.90167 -5.89564 -4.82617 -4.82581 -4.82440 -1.08478 -1.03789 -0.97401 -0.87170 -0.80909 -0.80161 -0.78543 -0.75615 -0.74533 -0.70005 -0.69712 -0.67287 -0.63824 -0.61712 -0.59518 -0.59327 -0.56038 -0.53428 -0.52362 -0.48919 -0.47257 -0.46810 -0.46563 -0.45857 -0.45654 -0.44828 -0.43339 -0.43146 -0.41947 -0.41286 -0.40729 -0.40388 -0.39772 -0.39646 -0.38954 -0.38155 -0.37527 -0.36776 -0.36331 -0.36178 -0.35774 -0.34830 -0.34676 -0.34030 -0.31859 -0.31202 -0.29940 -0.28995 -0.26714 -0.26155 -0.24924 -0.03460 -0.02203 -0.01136 0.00168 0.00623 0.01549 0.01644 0.02393 0.02835 0.03035 0.03258 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0.57969 0.59075 0.59302 0.60384 0.60481 0.61052 0.62263 0.62415 0.62989 0.64238 0.64534 0.64824 0.65688 0.66189 0.66948 0.67330 0.67562 0.68114 0.69057 0.69302 0.69913 0.70129 0.70342 0.70601 0.71337 0.71817 0.72138 0.73171 0.73375 0.74339 0.74819 0.75378 0.76051 0.76787 0.77155 0.77929 0.78952 0.79111 0.79814 0.80204 0.81250 0.82201 0.83453 0.84547 0.85045 0.86125 0.86598 0.87193 0.87742 0.88695 0.90424 0.91577 0.92020 0.93455 0.94197 0.95783 0.96491 0.97484 0.98567 0.99167 1.00479 1.01433 1.01910 1.03232 1.03497 1.05032 1.06074 1.07718 1.09444 1.09891 1.10533 1.11445 1.12571 1.14328 1.15103 1.16025 1.17346 1.18077 1.19050 1.20398 1.21132 1.23550 1.24640 1.24732 1.28344 1.28514 1.30280 1.31851 1.35214 1.36745 1.38647 1.41143 1.42155 1.43656 1.45084 1.45700 1.46197 1.46550 1.46973 1.47512 1.48100 1.49011 1.49743 1.52309 1.52741 1.53653 1.54366 1.54729 1.55162 1.55468 1.56401 1.56578 1.58174 1.58438 1.58610 1.60158 1.60706 1.61319 1.62434 1.63782 1.64148 1.64467 1.65329 1.66212 1.66935 1.67399 1.68036 1.68391 1.68624 1.70831 1.71674 1.73301 1.73917 1.74404 1.75340 1.76838 1.77708 1.78410 1.78608 1.79311 1.79543 1.80471 1.81244 1.82177 1.83878 1.85467 1.87158 1.88455 1.89020 1.90448 1.91179 1.91809 1.93091 1.93363 1.94606 1.95350 1.95757 1.95935 1.96150 1.96576 1.98745 2.00296 2.00917 2.01402 2.04640 2.04950 2.05930 2.07764 2.08454 2.10272 2.11113 2.11602 2.14345 2.15386 2.16605 2.19462 2.20445 2.23032 2.25933 2.28829 2.30133 2.31321 2.32829 2.34826 2.35751 2.37073 2.38267 2.38963 2.40262 2.41835 2.42132 2.45021 2.47807 2.49573 2.50173 2.50915 2.52074 2.52355 2.52874 2.53845 2.54319 2.55267 2.56928 2.57176 2.59000 2.59589 2.60221 2.62051 2.62162 2.63347 2.64391 2.66131 2.66804 2.67814 2.69369 2.70220 2.70365 2.70886 2.71556 2.71979 2.74493 2.75792 2.76326 2.77922 2.78860 2.80541 2.82433 2.83477 2.83805 2.84709 2.86497 2.87977 2.89342 2.89554 2.90439 2.91265 2.91652 2.93778 2.94441 2.94825 2.95121 2.95817 2.97425 2.98504 2.99108 3.01061 3.03355 3.04373 3.07396 3.09205 3.10197 3.10739 3.11920 3.14919 3.17431 3.17858 3.18589 3.27143 3.28989 3.36599 3.38739 3.41046 3.42595 3.46723 3.51918 3.54970 3.60225 3.63004 3.70073 3.77793 3.78111 3.78730 3.79583 3.80021 3.84061 3.84913 3.85101 3.85864 3.94904 3.98588 3.99496 4.02998 4.13242 4.14583 4.15896 4.16431 4.28618 4.29235 4.30205 4.84124 5.09487 5.11496 5.12491 5.14628 5.16617 5.23753 5.29308 5.43357 5.55559 7.35731 7.98655 13.98808 14.07438 14.11886 17.39058 17.49845 17.50166 23.64277 23.79720 23.82137 23.86440 23.95917 23.96457 23.96674 23.97490 23.98059 23.99603 24.07033 24.09438 24.18954 49.92795 49.94392 49.96852 163.48333 189.18319 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 S P O O O C 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 0.150920 -0.125724 0.035417 0.083281 -0.240125 -0.140055 0.074168 -0.945231 -0.417596 -0.437761 -0.530001 -0.506513 1.204530 -0.696362 -0.332429 -0.186511 -0.243916 -0.103883 0.187650 0.215179 0.203312 0.236683 0.171074 0.154374 0.137730 0.157840 0.143680 0.155628 0.154850 0.144643 0.159564 0.144364 0.170471 0.153097 0.122385 0.163817 0.125940 0.129534 0.125977 -0.00000 0.8624 -0.6449 -0.6949 1.2816 -111.4482 -121.4139 -127.5927 7.3951 -2.7010 1.7617 8.7034 -1.2623 -7.4411 7.3951 -2.7010 1.7617 -50.0222 7.2602 -2.4373 -9.0442 8.6055 0.6170 3.7955 3.7748 -2.6530 8.9297 -5066.6969 -1629.9125 -974.7465 139.0509 -67.3711 15.2872 6.1317 7.5645 5.9552 -1210.9425 -1038.4881 -441.5324 30.3935 -25.6835 0.7930 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum iprobenfos CONF235 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6451688 RMSD=1.952e-09 PG=C01 [X(C13H21O3P1S1)] 0 0.2576955936 1.4663069443 -1.0562605274 0 1.1745328838 -0.08303389 0.0822938249 0 2.7098901637 -0.046501828 -0.3656462114 0 0.7868279504 -1.4767964778 -0.5953800305 0 0.8858536677 0.0781539304 1.5313457007 0 3.5963995679 0.9940256073 0.1695588829 0 -0.588757075 -1.9915147922 -0.5372422514 0 -0.9689519419 2.1089628865 0.1962484428 0 4.2819727109 0.4579809389 1.4164983145 0 4.5487184082 1.3513106579 -0.9570394174 0 -0.8014943543 -2.7525035933 -1.8325061795 0 -0.7455933702 -2.8402399504 0.7141428178 0 -2.1582323349 1.2122989244 0.3982478283 0 -3.15001505 1.1092408629 -0.5845462786 0 -2.2705394842 0.4411176112 1.5592531243 0 -4.2300052697 0.248332639 -0.414018331 0 -3.3546369271 -0.4186321022 1.7321915486 0 -4.3345198603 -0.5204000263 0.7470110332 0 2.9827413546 1.8648439391 0.4247764242 0 -1.2718910856 -1.1389746036 -0.498896839 0 -1.2623084295 3.0738612717 -0.221856413 0 -0.4271252054 2.2732460219 1.1253405052 0 3.5424327665 0.2004653169 2.1761114755 0 4.864552989 -0.4336978996 1.1709895989 0 4.957625384 1.2150690734 1.8246066457 0 5.1224275737 0.4712300406 -1.2581767994 0 5.2456496037 2.1265416715 -0.6276151235 0 3.9966439479 1.7204704194 -1.8232670254 0 -0.0869279987 -3.5757805552 -1.9111283678 0 -1.814180803 -3.1633010885 -1.8593516517 0 -0.6684197767 -2.0910901185 -2.690458034 0 -1.7686071955 -3.2206279868 0.7747271969 0 -0.5414344385 -2.2462945556 1.6058779551 0 -0.0538452984 -3.6861543436 0.6860833658 0 -3.0639582585 1.6954395565 -1.4938086018 0 -1.4849597527 0.4897220507 2.3030949629 0 -4.9901117642 0.1762932961 -1.183952063 0 -3.4264925931 -1.0160218847 2.6341877802 0 -5.1749641213 -1.1923232103 0.8804196223 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2577,1.4663,-1.0563;1.1745,-.083,.0823;2.7099,-.0465,-.3656;.7868,-1.4768,-.5954;.8859,.0782,1.5313;3.5964,.994,.1696;-.5888,-1.9915,-.5372;-.969,2.109,.1962;4.282,.458,1.4165;4.5487,1.3513,-.957;-.8015,-2.7525,-1.8325;-.7456,-2.8402,.7141;-2.1582,1.2123,.3982;-3.15,1.1092,-.5845;-2.2705,.4411,1.5593;-4.23,.2483,-.414;-3.3546,-.4186,1.7322;-4.3345,-.5204,.747;2.9827,1.8648,.4248;-1.2719,-1.139,-.4989;-1.2623,3.0739,-.2219;-.4271,2.2732,1.1253;3.5424,.2005,2.1761;4.8646,-.4337,1.171;4.9576,1.2151,1.8246;5.1224,.4712,-1.2582;5.2457,2.1265,-.6276;3.9966,1.7205,-1.8233;-.0869,-3.5758,-1.9111;-1.8142,-3.1633,-1.8594;-.6684,-2.0911,-2.6905;-1.7686,-3.2206,.7747;-.5414,-2.2463,1.6059;-.0538,-3.6862,.6861;-3.064,1.6954,-1.4938;-1.485,.4897,2.3031;-4.9901,.1763,-1.184;-3.4265,-1.016,2.6342;-5.175,-1.1923,.8804; 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 iprobenfos CONF235 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 32 31 16 16 16 12 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 12.0000000 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 0 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 3.6000000 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 1015 A 907 A 907 1303 1015 77 77 1753.1828708602 39 39 39 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 -0.0460166395 0.000000 2.130106 0.000000 2.962903 1.599783 0.000000 3.025599 1.597539 2.407631 0.000000 3.002875 1.486294 2.634621 2.636406 0.000000 3.587844 2.652001 1.468006 3.818872 3.168650 0.000000 3.597554 2.671201 3.833222 1.469881 3.276746 5.189273 0.000000 1.867204 3.067957 4.300655 4.070271 3.057282 4.699599 4.182879 0.000000 4.829706 3.424760 2.429400 4.472925 3.419223 1.520596 5.791471 5.637993 0.000000 4.293710 3.810864 2.384306 4.720255 4.607555 1.517823 6.143644 5.687600 2.550073 0.000000 4.418462 3.833694 4.669469 2.383417 4.709062 6.114427 1.517257 5.270460 6.834097 6.799449 0.000000 4.763115 3.418816 4.572886 2.433545 3.441869 5.818167 1.520163 4.981236 6.053758 6.956413 2.548773 0.000000 2.831399 3.589574 5.085935 4.109977 3.440444 5.763309 3.688200 1.503063 6.563693 6.843925 4.747279 4.303302 0.000000 3.458685 4.535186 5.976801 4.710248 4.672085 6.789408 4.022060 2.523117 7.724167 7.711540 4.688926 4.802732 1.400049 0.000000 3.779404 3.784794 5.361687 4.203372 3.177316 6.054579 3.625105 2.516668 6.554089 7.325466 4.884807 3.715774 1.398309 2.411585 0.000000 4.694187 5.437386 6.946324 5.308256 5.475894 7.883478 4.276773 3.803793 8.709105 8.864391 4.771982 4.790945 2.425129 1.391626 2.787557 0.000000 4.937348 4.831994 6.427900 4.867138 4.274213 7.263218 3.908245 3.799915 7.693239 8.533914 4.967148 3.702393 2.422958 2.782722 1.394398 2.411914 0.000000 5.318575 5.566220 7.147468 5.380048 5.312791 8.094839 4.224242 4.306267 8.697666 9.236829 4.911055 4.273538 2.803589 2.414917 2.417492 1.396375 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5.437631 4.700224 7.089118 8.439282 8.713588 9.510334 9.783717 9.080763 6.193945 5.234716 6.092175 3.326630 3.300690 4.722231 4.952152 2.479201 4.294731 0.000000 6.350814 6.494893 8.064522 6.148323 6.226663 9.067649 4.866392 5.390466 9.614808 10.217452 5.377859 4.728911 3.887849 3.397608 3.400680 2.154996 2.153533 1.084263 8.723648 4.139968 5.892726 5.883208 8.922538 10.072331 10.457361 10.647877 11.039847 9.995633 6.273892 4.762979 5.819613 3.965912 4.806947 5.699370 4.293306 4.297606 2.483729 2.482728 0.000000 C13H21O3PS 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 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4997,-1.3057,-1.2071;-1.146,.2382,.1106;-2.6892,.4488,-.2547;-.5989,1.6253,-.4628;-.8216,-.0954,1.5222;-3.6872,-.5099,.235;.8357,1.9443,-.4347;.6783,-2.2208,-.084;-4.2395,-.0068,1.5594;-4.7261,-.6297,-.8651;1.0966,2.7885,-1.6682;1.1603,2.6433,.8756;1.9871,-1.5136,.1306;2.9414,-1.4518,-.8919;2.2531,-.8768,1.3467;4.1359,-.7623,-.7058;3.4515,-.1892,1.5349;4.3939,-.1269,.5106;-3.1891,-1.4748,.3794;1.396,1.0086,-.5082;.8182,-3.1726,-.6001;.1585,-2.398,.8553;-3.4403,.0774,2.2973;-4.7036,.9736,1.4247;-4.9952,-.7021,1.9359;-5.1853,.3433,-1.0566;-5.5087,-1.3326,-.5672;-4.267,-.9861,-1.789;.4995,3.7033,-1.6357;2.1542,3.0613,-1.7141;.8378,2.2342,-2.5722;2.2275,2.8766,.9135;.9139,2.0007,1.7218;.591,3.5727,.9592;2.7374,-1.9333,-1.8428;1.5003,-.8899,2.1251;4.8657,-.7202,-1.5066;3.6428,.3059,2.4804;5.3237,.4115,.6563; 0.6050886 0.2304664 0.2068381 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= 907 RedAO= T EigKep= 1.07D-06 NBF= 907 NBsUse= 907 1.00D-06 EigRej= -1.00D+00 NBFU= 907 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= 996 996 996 996 996 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65068070668 -1473.73427609749 -0.083595390811 -1473.73247393172 0.001802165769 -1473.73620416018 -0.003730228462 -1473.73624862621 -0.000044466030 -1473.73626506293 -0.000016436720 -1473.73626628621 -0.000001223283 -1473.73626642274 -0.000000136524 -1473.73626644259 -0.000000019855 -1473.73626644447 -0.000000001875 -1473.73626644454 -0.000000000072 -1473.73626644458 -0.000000000045 -1473.73626644 12 1.469090249126e+03 -6.976772182895e+03 2.280808813103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413499480 LenY= 1412468240 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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2.06552 2.07673 2.07736 2.08950 2.09875 2.10862 2.11135 2.12075 2.12300 2.13116 2.13685 2.15478 2.16902 2.17609 2.19353 2.20426 2.21552 2.22823 2.23576 2.24960 2.26611 2.27894 2.28837 2.30722 2.32151 2.32705 2.33723 2.34454 2.34663 2.36356 2.38146 2.39430 2.41841 2.42289 2.43086 2.46625 2.47000 2.48813 2.49114 2.49603 2.51852 2.53526 2.53959 2.55419 2.56767 2.59875 2.62989 2.67652 2.69611 2.71292 2.75369 2.76073 2.76610 2.78149 2.78463 2.79026 2.79628 2.80805 2.80995 2.82475 2.83397 2.83667 2.85928 2.86468 2.87092 2.88235 2.88601 2.89733 2.90332 2.91292 2.92085 2.92980 2.93746 2.94445 2.95397 2.95797 2.96144 2.96656 2.97738 2.99378 2.99830 3.00511 3.02527 3.03029 3.03322 3.04782 3.06015 3.07118 3.07982 3.08501 3.10839 3.10993 3.11618 3.12658 3.13368 3.13661 3.14508 3.15543 3.16615 3.17528 3.18997 3.20773 3.21653 3.21943 3.22680 3.23230 3.23796 3.24371 3.25256 3.25465 3.26004 3.28072 3.28533 3.29420 3.29839 3.30737 3.31428 3.32161 3.33568 3.35259 3.35903 3.36528 3.38174 3.38684 3.39316 3.39956 3.41053 3.41459 3.41999 3.42514 3.43450 3.44611 3.45985 3.46258 3.47899 3.51027 3.53845 3.54694 3.55165 3.55510 3.56559 3.58021 3.58880 3.60761 3.62312 3.63727 3.64330 3.65778 3.66724 3.67362 3.67943 3.68774 3.69680 3.70503 3.71262 3.71430 3.72376 3.73582 3.74460 3.74839 3.77550 3.78131 3.79013 3.80261 3.80401 3.81183 3.83362 3.85688 3.85826 3.86952 3.88417 3.89341 3.90391 3.90852 3.92157 3.93545 3.94956 3.96373 3.98876 3.99457 4.01940 4.04465 4.10423 4.12258 4.15084 4.16240 4.17140 4.17288 4.18381 4.19229 4.22114 4.22761 4.25089 4.27833 4.28914 4.29352 4.29951 4.30563 4.31353 4.31858 4.32798 4.33194 4.33427 4.33619 4.34386 4.34751 4.35743 4.35907 4.36795 4.37749 4.38808 4.39258 4.39884 4.41268 4.41996 4.42991 4.45094 4.45435 4.47004 4.47721 4.48184 4.50410 4.51633 4.52736 4.53569 4.53981 4.54262 4.54790 4.55313 4.55904 4.56711 4.57726 4.58439 4.59383 4.59673 4.60458 4.61218 4.62405 4.62555 4.64827 4.67070 4.69700 4.71360 4.71710 4.72265 4.74339 4.75146 4.76827 4.78017 4.78966 4.81723 4.82826 4.83650 4.85506 4.86732 4.88976 4.89257 4.92338 4.95748 4.98104 5.01402 5.09576 5.10404 5.12180 5.14106 5.15332 5.20636 5.21908 5.22458 5.25848 5.26951 5.30275 5.30961 5.31545 5.33332 5.36780 5.40501 5.41122 5.44014 5.45475 5.46912 5.48847 5.50453 5.50832 5.54494 5.56593 5.57635 5.63701 5.67159 5.70951 5.72503 5.73957 5.76668 5.77117 5.77780 5.78538 5.79460 5.79493 5.79697 5.81287 5.82313 5.82831 5.83580 5.85243 5.87318 5.90489 5.94712 5.95367 5.96087 5.99981 6.00275 6.01951 6.21101 6.23004 6.36871 6.38739 6.57462 6.63785 7.11038 7.11370 7.15373 7.16244 7.16716 7.18490 7.19479 7.22093 7.24282 7.25298 7.28264 7.29092 7.29756 7.30308 7.31380 7.32247 7.33727 7.35294 7.36941 7.38983 7.44774 7.45129 7.47471 7.48980 7.50461 7.52070 7.52906 7.54306 7.57069 7.63669 7.64510 7.68300 7.69990 7.73084 7.76741 7.78191 7.79777 7.86840 7.90556 7.90840 7.93056 7.94904 7.95953 7.96896 7.97350 7.98675 8.00342 8.09069 8.11180 8.12641 8.15874 8.17012 8.23924 8.29731 8.30903 8.32326 8.34114 8.36005 8.40920 8.45354 8.48008 8.49953 8.51366 8.53751 8.56721 8.64606 9.38633 14.17514 14.28548 14.36500 14.42598 14.43575 14.45608 14.45962 14.46597 14.47956 14.53501 14.54021 14.56718 14.60343 14.74507 14.86649 14.90386 14.99507 15.15251 17.57748 17.80991 17.93877 23.96865 24.21716 24.24033 24.37542 24.41464 24.42674 24.53529 24.54581 24.95100 24.98901 25.36845 25.40728 25.79440 50.15596 50.22082 50.22829 164.48079 189.41975 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 S P O O O C 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 -0.486485 0.833940 -0.351728 -0.428459 -0.492836 0.190576 0.058687 -0.647412 -0.415981 -0.473321 -0.427115 -0.479312 1.575050 -0.651798 -0.277135 -0.272824 -0.426357 -0.252826 0.180983 0.378195 0.165486 0.161518 0.165010 0.162185 0.154492 0.154603 0.153587 0.145265 0.153129 0.155663 0.148086 0.160627 0.152135 0.157005 0.130292 0.146771 0.132615 0.134921 0.132767 -0.00000 0.7092 -0.5360 -0.7787 1.1818 -111.4207 -120.8556 -126.9082 6.8710 -2.3624 1.5425 8.3075 -1.1275 -7.1800 6.8710 -2.3624 1.5425 -52.0019 7.5762 -2.2137 -9.8651 8.9176 0.1736 2.7969 3.6899 -2.7834 8.7602 -5077.0936 -1628.7301 -973.0097 132.6110 -63.2546 13.3302 5.2966 7.4311 5.6051 -1208.1496 -1039.0006 -441.0120 28.5163 -24.4391 0.6357 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-11T00:00:00.000 0 Single Point iprobenfos CONF235 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7362664 RMSD=4.717e-09 Dipole=-0.3208559,0.1964103,-0.2732255 Quadrupole=4.8760493,0.8034252,-5.6794745,5.6573281,1.8396592,-0.6642183 PG=C01 [X(C13H21O3P1S1)] 0 0.2576955936 1.4663069443 -1.0562605274 0 1.1745328838 -0.08303389 0.0822938249 0 2.7098901637 -0.046501828 -0.3656462114 0 0.7868279504 -1.4767964778 -0.5953800305 0 0.8858536677 0.0781539304 1.5313457007 0 3.5963995679 0.9940256073 0.1695588829 0 -0.588757075 -1.9915147922 -0.5372422514 0 -0.9689519419 2.1089628865 0.1962484428 0 4.2819727109 0.4579809389 1.4164983145 0 4.5487184082 1.3513106579 -0.9570394174 0 -0.8014943543 -2.7525035933 -1.8325061795 0 -0.7455933702 -2.8402399504 0.7141428178 0 -2.1582323349 1.2122989244 0.3982478283 0 -3.15001505 1.1092408629 -0.5845462786 0 -2.2705394842 0.4411176112 1.5592531243 0 -4.2300052697 0.248332639 -0.414018331 0 -3.3546369271 -0.4186321022 1.7321915486 0 -4.3345198603 -0.5204000263 0.7470110332 0 2.9827413546 1.8648439391 0.4247764242 0 -1.2718910856 -1.1389746036 -0.498896839 0 -1.2623084295 3.0738612717 -0.221856413 0 -0.4271252054 2.2732460219 1.1253405052 0 3.5424327665 0.2004653169 2.1761114755 0 4.864552989 -0.4336978996 1.1709895989 0 4.957625384 1.2150690734 1.8246066457 0 5.1224275737 0.4712300406 -1.2581767994 0 5.2456496037 2.1265416715 -0.6276151235 0 3.9966439479 1.7204704194 -1.8232670254 0 -0.0869279987 -3.5757805552 -1.9111283678 0 -1.814180803 -3.1633010885 -1.8593516517 0 -0.6684197767 -2.0910901185 -2.690458034 0 -1.7686071955 -3.2206279868 0.7747271969 0 -0.5414344385 -2.2462945556 1.6058779551 0 -0.0538452984 -3.6861543436 0.6860833658 0 -3.0639582585 1.6954395565 -1.4938086018 0 -1.4849597527 0.4897220507 2.3030949629 0 -4.9901117642 0.1762932961 -1.183952063 0 -3.4264925931 -1.0160218847 2.6341877802 0 -5.1749641213 -1.1923232103 0.8804196223