Gaussian 16 GINC-BELVIS6 APULGAR Optimization Temephos CONF513 octanol EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 121 121 754 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C16H20O6P2S3)] C1[X(C16H20O6P2S3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 446.3101219999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0387,-3.3622,.1176;-4.4352,1.2942,2.9652;3.7083,1.8894,-2.3196;-5.3458,.9945,1.3118;5.0939,1.2538,-1.1673;-4.4129,.5332,.0639;5.0225,-.3345,-.8186;-6.1033,2.2168,.6275;-6.4937,-.0966,1.4255;6.6044,1.3522,-1.6584;5.1458,2.0017,.2313;-1.2435,-2.1433,.1259;1.4934,-2.3981,-.1665;-3.3782,-.3664,.1368;3.8352,-.989,-.5968;-1.1733,-.9587,-.5999;1.8908,-1.4109,.7318;-2.3963,-2.4294,.8492;2.2834,-2.6793,-1.2729;-2.2299,-.0643,-.5779;3.0533,-.6939,.5124;-3.4704,-1.553,.8466;3.4594,-1.9762,-1.4891;-5.4544,3.4798,.4438;-7.2701,-.5304,.2985;7.0009,.8679,-2.9459;6.1252,1.6979,1.2366;-.2952,-.7158,-1.1829;1.2905,-1.1923,1.6051;-2.4706,-3.3428,1.4253;1.982,-3.4402,-1.9802;-2.1654,.8617,-1.134;3.3523,.0716,1.2167;-4.362,-1.8149,1.4001;4.0749,-2.1934,-2.352;-4.6357,3.4017,-.2718;-5.0751,3.8666,1.39;-6.2051,4.1621,.0539;-6.6395,-.8174,-.5422;-7.8313,-1.4006,.6287;-7.967,.2456,-.0144;6.4521,1.3743,-3.7399;8.0604,1.0863,-3.0478;6.8488,-.2087,-3.0286;5.7732,2.1543,2.1577;6.2307,.6245,1.3933;7.0919,2.1246,.9728; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911184/Gau-698221.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911184/" chk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Temephos CONF513 octanol 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 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7691 1.7681 1.9112 1.911 1.6249 1.5926 1.5878 1.6277 1.5914 1.5869 1.3731 1.3737 1.4318 1.4356 1.4316 1.436 1.3911 1.3907 1.3925 1.3883 1.3859 1.3857 1.3888 1.3828 1.3844 1.0817 1.3833 1.0821 1.3862 1.0824 1.387 1.0818 1.0821 1.0823 1.0816 1.0819 1.0902 1.0902 1.0868 1.0893 1.0869 1.0889 1.09 1.0866 1.0904 1.0866 1.0899 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.7909 115.8081 118.5563 112.972 99.2638 105.9597 102.3736 114.954 118.7875 113.4769 99.6799 105.8172 102.23 125.3015 122.5115 121.1 122.8463 121.3001 122.6507 123.2075 117.4886 119.2331 121.179 119.0626 119.6842 117.0125 122.5546 120.3935 120.9524 118.0893 120.9341 120.2218 120.8922 118.8844 120.3315 120.3661 119.3012 120.7465 120.4801 118.7733 120.2653 120.3322 119.3986 119.9794 120.0598 119.9507 119.3164 120.9612 119.7079 119.3926 121.62 118.9874 119.4544 120.2239 120.3207 111.1847 111.0611 106.6591 109.4996 109.1609 109.2046 111.8627 106.4199 110.8794 108.8031 109.663 109.1108 111.0088 106.6425 111.3197 109.2205 109.4679 109.1094 106.4744 112.0306 110.6663 108.8555 109.1604 109.5601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 29.3879 -153.7003 61.4176 -121.7246 41.0813 169.1698 -85.019 49.3193 -76.9068 174.3696 -177.0548 -49.245 54.2969 -38.5965 -166.7806 87.4554 -50.2215 75.3741 -175.9691 -178.8248 54.2256 -49.6743 -138.835 43.4419 -66.5349 115.2405 66.6224 -55.577 -174.4694 50.6281 169.3334 -72.1303 59.0244 177.8969 -63.1922 -165.4541 -46.5576 76.0333 178.1894 -2.279 1.3288 -179.1396 -176.7034 3.2934 0.3357 -179.6675 178.086 -2.308 1.2475 -179.1465 -177.2938 3.4275 -0.3882 -179.6669 -176.9015 1.9455 0.8737 179.7206 178.425 -1.5163 0.7767 -179.1647 -177.4213 1.1894 0.7527 179.3634 178.3202 -2.0626 0.0953 179.7124 -1.9342 179.2176 178.5249 -0.3233 -1.4224 179.9492 178.9674 0.339 -1.3828 178.5601 178.6203 -1.4368 -0.2771 -179.8938 179.0084 -0.6084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 781 A 754 A 1202 781 3297.4972636299 47 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= 754 RedAO= T EigKep= 1.29D-06 NBF= 754 NBsUse= 751 1.00D-06 EigRej= 8.60D-07 NBFU= 751 Berny optimization. local minimum Step number 38 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00346 0.00446 0.00624 0.00699 0.01274 0.01462 0.01627 0.01808 0.01954 0.02015 0.02117 0.02192 0.02209 0.02234 0.02247 0.02255 0.02256 0.02260 0.02278 0.02283 0.02292 0.02298 0.02351 0.02391 0.02427 0.02567 0.02929 0.02979 0.03299 0.03378 0.04497 0.10177 0.10221 0.10237 0.10311 0.10704 0.10712 0.10717 0.10723 0.12152 0.12884 0.13280 0.13370 0.13650 0.15384 0.15567 0.15802 0.15887 0.15914 0.15966 0.15990 0.15991 0.15994 0.16004 0.16005 0.16010 0.16017 0.16030 0.16068 0.16093 0.16136 0.16194 0.16398 0.16576 0.16909 0.19953 0.20566 0.21337 0.21479 0.21850 0.21930 0.22339 0.22615 0.23064 0.23168 0.23666 0.24112 0.24235 0.24934 0.25069 0.25379 0.26186 0.26847 0.27195 0.28758 0.29578 0.32603 0.34536 0.34772 0.34797 0.34820 0.34848 0.34882 0.34929 0.35027 0.35110 0.35181 0.35203 0.35212 0.35597 0.35689 0.35739 0.35745 0.35760 0.35785 0.35878 0.36010 0.37056 0.39519 0.40628 0.40828 0.40938 0.43592 0.44097 0.44114 0.44429 0.45632 0.46478 0.46758 0.47236 0.47376 0.47561 0.47963 0.48303 0.48418 0.48509 0.48891 0.50536 0.50888 0.52721 0.53727 0.54635 0.54871 0.58484 -4.97943419e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.39562 3.39290 3.66344 3.66270 3.08910 3.02551 3.01751 3.09307 3.02434 3.01612 2.64153 2.63765 2.74689 2.75595 2.74676 2.75719 2.64437 2.64325 2.64527 2.63977 2.62538 2.62615 2.63260 2.62160 2.62856 2.04661 2.62640 2.04741 2.63198 2.04888 2.63393 2.04763 2.04721 2.04694 2.04716 2.04680 2.06247 2.06303 2.05628 2.06198 2.05639 2.06086 2.06291 2.05628 2.06252 2.05626 2.06202 2.06061 1.78861 2.01837 2.07845 1.97216 1.72951 1.85105 1.78017 2.01544 2.07893 1.97537 1.72948 1.85033 1.77994 2.15722 2.16016 2.12333 2.13137 2.12715 2.13104 2.13712 2.05498 2.09009 2.10944 2.08019 2.09301 2.05704 2.10746 2.11818 2.10569 2.05514 2.12175 2.09553 2.10395 2.08363 2.09777 2.09834 2.08703 2.09945 2.10154 2.08217 2.09635 2.09862 2.08812 2.08404 2.08756 2.11155 2.07780 2.09848 2.10685 2.07878 2.09882 2.10548 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-0.00017 -0.00023 0.00027 0.00022 0.00043 0.00037 0.00000 -0.00006 -0.00161 -0.00151 -0.00025 -0.00014 0.00185 0.00159 0.00053 0.00027 0.00006 -0.00008 0.00001 -0.00013 0.00020 0.00020 0.00026 0.00025 0.00106 0.00042 0.00063 -0.00000 -0.00076 -0.00058 -0.00035 -0.00017 -0.00027 -0.00013 -0.00022 -0.00008 -0.00033 0.00031 -0.00044 0.00020 -0.00026 -0.00026 -0.00020 -0.00019 -0.00023 -0.00042 0.00003 -0.00016 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00003 -0.00005 -0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00031 -0.00030 0.00058 0.00063 0.00002 0.00003 0.00003 0.00002 0.00001 0.00002 -0.00004 -0.00004 -0.00004 0.00013 0.00012 0.00012 -0.00011 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 0.00009 0.00009 -0.00007 -0.00009 0.00007 0.00007 0.00007 0.00004 0.00003 0.00003 -0.00021 -0.00021 -0.00021 -0.00020 -0.00020 -0.00020 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00006 0.00006 -0.00000 0.00000 -0.00007 -0.00007 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 3.39564 3.39291 3.66345 3.66271 3.08910 3.02551 3.01753 3.09308 3.02434 3.01612 2.64154 2.63768 2.74690 2.75597 2.74678 2.75717 2.64436 2.64325 2.64526 2.63976 2.62537 2.62615 2.63260 2.62159 2.62857 2.04660 2.62640 2.04741 2.63198 2.04888 2.63393 2.04763 2.04721 2.04694 2.04716 2.04680 2.06247 2.06303 2.05628 2.06198 2.05639 2.06086 2.06291 2.05628 2.06251 2.05626 2.06202 2.06062 1.78859 2.01837 2.07845 1.97216 1.72952 1.85104 1.78017 2.01545 2.07893 1.97536 1.72949 1.85032 1.77993 2.15719 2.16011 2.12332 2.13135 2.12714 2.13105 2.13713 2.05497 2.09009 2.10941 2.08022 2.09302 2.05705 2.10745 2.11819 2.10566 2.05514 2.12177 2.09552 2.10396 2.08363 2.09776 2.09834 2.08704 2.09945 2.10155 2.08217 2.09635 2.09862 2.08813 2.08404 2.08756 2.11155 2.07779 2.09847 2.10686 2.07878 2.09880 2.10549 2.07951 2.08823 2.11532 1.92084 1.92305 1.84404 1.92996 1.92352 1.92071 1.92802 1.84226 1.91368 1.92286 1.92880 1.92653 1.92257 1.84382 1.92120 1.92092 1.93026 1.92334 1.84147 1.92653 1.91474 1.92276 1.92674 1.92980 0.57579 -2.61388 1.02514 -2.15167 0.73916 2.98247 -1.46160 1.02624 -1.17634 -3.07326 -3.10916 -0.88056 0.92159 -0.73971 -2.98189 1.46262 -1.00447 1.19459 3.09069 3.09917 0.87267 -0.92917 -2.03121 1.14379 -1.12908 2.04936 1.08975 -1.04303 -3.11714 0.86431 2.94254 -1.26553 1.05656 3.13055 -1.07650 -2.97014 -0.89325 1.23757 3.10817 -0.04681 0.01560 -3.13939 -3.08926 0.05959 0.00559 -3.12873 3.12206 -0.03049 0.01594 -3.13661 -3.10767 0.04826 -0.00096 -3.12822 -3.09443 0.03816 0.01354 -3.13705 3.11446 -0.04324 0.00745 3.13294 -3.09642 0.03304 0.00689 3.13636 3.11227 -0.04693 0.00789 3.13187 -0.02499 3.12573 3.12984 -0.00263 -0.01876 3.13502 3.13371 0.00431 -0.01698 3.14078 3.11743 -0.00800 -0.01079 -3.13449 3.11655 -0.00715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002785 0.000669 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.632822e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7969 1.7954 1.9386 1.9382 1.6347 1.601 1.5968 1.6368 1.6004 1.5961 1.3978 1.3958 1.4536 1.4584 1.4535 1.459 1.3993 1.3987 1.3998 1.3969 1.3893 1.3897 1.3931 1.3873 1.391 1.083 1.3898 1.0834 1.3928 1.0842 1.3938 1.0836 1.0833 1.0832 1.0833 1.0831 1.0914 1.0917 1.0881 1.0912 1.0882 1.0906 1.0916 1.0881 1.0914 1.0881 1.0912 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.4795 115.6441 119.0862 112.9962 99.0938 106.0575 101.9961 115.4764 119.1137 113.1803 99.0918 106.0158 101.9828 123.5995 123.7681 121.6578 122.1187 121.8768 122.0998 122.4479 117.7419 119.7532 120.8623 119.1863 119.9206 117.8597 120.7488 121.363 120.6469 117.7509 121.5674 120.0647 120.5474 119.3834 120.1931 120.2262 119.5778 120.2897 120.4096 119.2994 120.1122 120.2422 119.6405 119.4067 119.6084 120.9829 119.0491 120.2338 120.7134 119.1052 120.2533 120.635 119.1476 119.6464 121.198 110.0564 110.1827 105.6558 110.5786 110.2095 110.0486 110.4676 105.5537 109.6459 110.1714 110.5115 110.3815 110.1549 105.6435 110.0773 110.0606 110.5951 110.1988 105.5083 110.382 109.7058 110.1662 110.3944 110.5701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 33.0084 -149.7471 58.7032 -123.3179 42.3496 170.8811 -83.7455 58.7981 -67.3999 -176.0863 -178.1399 -50.4503 52.8056 -42.3902 -170.8566 83.7951 -57.5457 68.4502 177.0891 177.5737 50.0045 -53.2327 -116.3845 65.5296 -64.6875 117.4248 62.434 -59.7651 -178.6031 49.5191 168.5933 -72.5112 60.5484 179.3791 -61.6669 -170.1648 -51.1681 70.9191 178.0854 -2.6822 0.8945 -179.8731 -177.0013 3.4149 0.3204 -179.2634 178.8776 -1.7506 0.9134 -179.7147 -178.0524 2.7687 -0.0542 -179.233 -177.298 2.1863 0.7755 -179.7402 178.4461 -2.4768 0.4279 179.505 -177.4099 1.8928 0.396 179.6987 178.3191 -2.6898 0.452 179.4431 -1.4326 179.0905 179.3261 -0.1509 -1.0762 179.6245 179.5479 0.2486 -0.9735 179.953 178.6149 -0.4586 -0.6193 -179.5942 178.5645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0537226652 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 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9.070340 5.338627 9.251752 4.562000 8.390980 6.756349 5.173264 10.701783 9.316274 2.160397 4.393561 3.379407 7.023057 3.406195 4.782690 1.084220 5.561877 3.874495 6.160141 2.143217 6.788579 7.595244 5.512595 11.313685 9.754762 4.308340 4.254730 0.000000 2.888652 9.111009 5.754553 9.170473 5.759134 7.910513 4.527418 10.277825 9.828480 6.750375 6.702854 4.133302 2.156418 6.604770 3.380002 4.296743 3.404944 5.398680 1.083559 5.640970 3.879064 6.519696 2.147244 10.360687 10.267896 6.750000 7.285205 3.661073 4.302884 5.694474 0.000000 4.966048 4.160960 6.240378 3.815676 7.351314 2.594788 7.342559 4.472127 5.060499 8.911699 7.540130 3.405806 5.048815 2.142654 6.339587 2.158674 5.040219 3.873585 5.753374 1.083335 5.718215 3.397278 6.371649 4.283723 5.660073 9.544413 8.604012 2.480087 4.874627 4.957566 6.106697 0.000000 4.940559 7.256345 4.062930 8.348613 3.174185 7.832541 2.663475 9.559369 9.295489 4.495969 2.768235 5.226245 3.404621 6.782390 2.152613 5.006487 2.154702 6.249802 3.878773 5.860450 1.083194 6.969996 3.403875 9.519456 10.351771 5.555839 3.058923 4.497008 2.477886 6.709389 4.962179 6.069413 0.000000 4.898973 4.076789 9.750814 3.180916 10.271439 2.663840 9.752415 4.499545 2.774822 11.831840 10.204888 3.406358 6.127322 2.149838 8.466893 3.878974 6.262873 2.156641 7.292152 3.401625 7.503984 1.083310 8.392334 5.548355 3.065942 12.548156 10.817126 4.961920 5.600798 2.475441 7.489776 4.285012 7.868564 0.000000 4.923772 10.050713 4.178965 10.449204 3.823377 9.322850 2.590198 11.485980 11.352425 4.471565 5.063752 5.933110 3.407387 8.118434 2.141084 5.723334 3.877338 7.293817 2.163304 6.940364 3.400664 8.288048 1.083122 11.333042 11.988223 4.297709 5.649203 4.805871 4.960748 7.710650 2.490806 7.120417 4.286612 9.320781 0.000000 8.199609 4.002874 8.959484 2.955389 10.264649 2.751905 10.557103 2.095770 4.259915 11.793749 10.224997 6.453656 8.498381 3.899832 9.688672 5.501003 8.350323 6.298227 9.262088 4.127414 8.968286 5.142543 9.839751 1.091413 4.630904 12.512246 11.315643 5.986175 7.968539 7.253387 9.580962 3.509114 9.094522 5.390265 10.559880 0.000000 8.935557 3.258157 9.243290 2.938131 10.399567 3.573692 10.822599 2.097561 4.298751 11.917166 10.090586 7.199390 9.091370 4.687901 10.053062 6.308293 8.673548 6.984399 9.974905 4.980603 9.181346 5.820690 10.435951 1.091710 5.059922 12.803453 11.084325 6.796072 8.150976 7.884988 10.455982 4.417344 9.097897 5.971546 11.228933 1.794609 0.000000 9.787038 4.579344 10.535867 3.536273 11.819964 3.981498 12.183327 2.037311 4.499492 13.338711 11.651512 8.006387 10.156068 5.309873 11.344753 7.167249 9.931703 7.660047 10.986708 5.778245 10.548360 6.380113 11.564055 1.088137 4.754302 14.120519 12.697624 7.718327 9.450788 8.521255 11.325292 5.249609 10.583083 6.374319 12.308651 1.787667 1.786157 0.000000 7.238963 4.673767 11.261159 2.882581 12.115515 2.663593 11.813421 3.245548 2.104855 13.702214 12.090200 5.622586 8.400046 3.374213 10.590781 5.642689 8.574281 4.600496 9.419024 4.664682 9.710425 3.318464 10.476535 4.441561 1.091153 14.382975 12.872868 6.637413 7.983608 5.010920 9.518875 5.101280 10.044038 2.664967 11.321420 4.440392 5.230421 4.882418 0.000000 8.120220 4.968164 12.483761 3.530330 13.164758 3.979108 12.816699 4.004116 2.040136 14.755361 12.973506 6.612557 9.350973 4.596741 11.585668 6.857042 9.401161 5.387243 10.498379 5.976962 10.571676 4.205884 11.569746 5.415891 1.088197 15.533546 13.613105 7.908450 8.661121 5.526558 10.663146 6.503630 10.808697 3.238937 12.484772 5.710136 6.049262 5.781807 1.787087 0.000000 8.837999 4.760560 12.286907 3.033054 13.189343 3.592944 13.040589 2.759650 2.094197 14.788042 13.023103 7.161325 9.876118 4.668327 11.889485 7.055165 9.882644 6.155310 10.938609 5.918792 10.932451 4.805851 11.909121 4.069914 1.090559 15.558683 13.807215 8.014727 9.209890 6.566853 11.122962 6.154698 11.132282 4.109359 12.778276 4.462702 4.839992 4.212707 1.792722 1.788884 0.000000 8.945044 11.969470 3.258127 12.691959 2.946578 11.784214 3.604153 13.436233 13.945344 2.097109 4.296958 9.448141 7.232971 10.893669 4.720683 8.752303 7.014861 10.808652 6.349370 9.555690 5.844550 11.477285 5.025548 12.860799 14.772136 1.091644 5.063612 7.712316 7.917618 11.445578 6.841811 9.270533 5.985659 12.541610 4.469534 12.127112 12.490760 13.735904 14.218894 15.458906 15.374520 0.000000 9.771559 12.945434 4.580642 13.834439 3.537218 13.022753 3.985732 14.685932 15.033279 2.037095 4.497066 10.448299 8.006493 12.070846 5.312578 9.906719 7.661307 11.777331 7.171030 10.788440 6.382878 12.538496 5.779705 14.184472 15.937676 1.088137 4.755096 8.917707 8.525079 12.312909 7.728264 10.596902 6.374405 13.576690 5.251000 13.517324 13.751189 15.099654 15.436555 16.561612 16.592718 1.786235 0.000000 8.179195 12.038720 3.978620 12.783217 2.953366 11.857839 2.766569 13.705983 13.895220 2.095990 4.265689 8.984177 6.457440 10.811785 3.909197 8.540477 6.307511 10.335360 5.504968 9.541497 5.156304 11.185506 4.128236 13.311181 14.717263 1.091436 4.650081 7.549530 7.265362 10.826543 5.993707 9.458669 5.404730 12.230079 3.504458 12.596087 12.982223 14.256053 14.155845 15.299896 15.423452 1.794754 1.787569 0.000000 8.181625 9.096480 4.971326 10.565658 3.531472 10.363859 3.987822 11.634454 11.621435 3.999077 2.040051 8.392094 6.626183 9.539386 4.610914 8.042146 5.401566 9.308389 6.870114 8.649752 4.222905 9.858074 5.987279 11.415171 12.849331 5.415787 1.088128 7.507819 5.546043 9.760961 7.923830 8.634536 3.257433 10.675976 6.510186 11.137501 10.743126 12.416853 12.702503 13.335023 13.527264 6.043081 5.771866 5.728017 0.000000 7.238659 9.580942 4.674953 10.844750 2.891552 10.415684 2.667023 12.006471 11.818862 3.272831 2.104383 7.794677 5.591038 9.408880 3.361215 7.593895 4.563208 8.828923 5.622316 8.452997 3.294942 9.595413 4.646909 11.865423 12.933171 4.481105 1.091175 6.974123 4.969040 9.196210 6.625252 8.562595 2.638229 10.470728 5.089946 11.467491 11.330412 12.903395 12.664087 13.375542 13.696427 5.266590 4.915659 4.493428 1.786992 0.000000 8.839242 10.578698 4.760198 11.915123 3.021479 11.537225 3.566284 12.940414 13.017464 2.745847 2.095415 9.269529 7.132333 10.647256 4.642278 8.882578 6.130364 10.338556 7.025081 9.617538 4.786048 10.994053 5.885182 12.632547 14.172295 4.055764 1.090430 8.181169 6.548806 10.795964 7.988219 9.556033 4.095044 11.888750 6.117883 12.242377 12.007338 13.620935 13.925945 14.690718 14.857492 4.823251 4.193054 4.456965 1.788860 1.793270 0.000000 C16H20O6P2S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0292,3.5644,.1206;4.1503,-1.9434,1.6079;-4.057,-1.8916,-1.5946;5.271,-1.1396,.2455;-5.0882,-1.2762,-.0732;4.4856,-.2703,-.8944;-4.9698,.3225,.2573;6.1354,-2.0889,-.7111;6.3878,-.1705,.8484;-6.6827,-1.4099,-.1079;-4.7215,-2.0345,1.2825;1.3298,2.3558,-.1558;-1.4478,2.544,.1545;3.4372,.6096,-.6104;-3.7704,1.0354,.2215;1.1316,1.2014,-.9215;-1.5841,1.5087,1.0867;2.5947,2.6273,.3759;-2.4873,2.8204,-.7368;2.1848,.3185,-1.1365;-2.7432,.7424,1.1158;3.657,1.7578,.1409;-3.659,2.0665,-.6999;5.5111,-3.0979,-1.5507;7.3137,.5691,-.0017;-7.4815,-.7995,-1.1577;-5.343,-1.6891,2.5566;.1581,.9795,-1.3411;-.7828,1.2931,1.7833;2.7573,3.5125,.9806;-2.3825,3.6125,-1.4688;2.0443,-.5869,-1.7145;-2.8551,-.0646,1.8296;4.6391,1.9631,.5494;-4.4734,2.2614,-1.387;4.8466,-2.6233,-2.2749;4.9605,-3.812,-.9353;6.3288,-3.6001,-2.0636;6.7717,1.0927,-.7909;7.8045,1.2847,.6549;8.0452,-.1166,-.4306;-7.1963,-1.2041,-2.1307;-8.513,-1.0625,-.9319;-7.3567,.2846,-1.1411;-4.7805,-2.2341,3.3119;-5.2709,-.6151,2.7358;-6.3857,-2.0081,2.5555; 0.2387615 0.0509596 0.0456750 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= 748 748 748 748 748 MxSgAt= 47 MxSgA2= 47. 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= 754 RedAO= T EigKep= 1.04D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.03D-07 NBFU= 752 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= 750 750 750 750 750 MxSgAt= 47 MxSgA2= 47. 1 -1.48486782e+00 4.77333936e-01 -9.55973399e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 15 15 8 8 8 8 8 8 6 6 6 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 -0.001136935 -0.012726430 0.001602966 0.007318711 0.002526841 0.013450246 -0.011188687 0.005842625 -0.008747665 -0.002254537 -0.000559970 -0.002714790 0.002745425 -0.000321531 0.002379870 -0.008249307 0.007240932 -0.004243708 0.011975934 0.002188702 -0.001076456 -0.006498933 -0.003278530 -0.000938029 0.000338969 -0.001693236 0.005297883 0.003391124 0.002926951 0.005929731 -0.004425374 0.003905128 -0.000406724 -0.002279858 0.001339461 0.000431951 0.002656158 0.000257046 0.000338280 0.007638308 -0.005770906 -0.000955271 -0.008065505 -0.006137362 0.001903126 0.003771221 0.002939091 -0.003423609 -0.002143536 0.002197049 0.004273182 -0.002012764 -0.003583771 0.003225959 0.000312024 -0.002829168 -0.004753747 0.001016184 0.003908615 -0.003066696 0.000871901 0.002889346 0.004473426 -0.004185651 -0.003476854 0.002194818 0.002873395 -0.002314282 -0.004111352 0.004165963 0.011773718 -0.002911279 -0.008401941 -0.005159768 -0.008522420 0.005148821 -0.004279911 -0.010895307 0.007884672 -0.001249488 0.010237992 0.001188693 -0.000108598 -0.000111424 -0.000949888 -0.000002279 0.000648759 0.000127470 -0.001317815 0.000752701 -0.000654830 -0.000922205 -0.000750942 -0.001313429 0.001408550 -0.000075062 0.001709394 0.001156037 -0.000623828 -0.001603668 0.001553836 0.000262227 0.001472409 0.001097498 -0.000437971 0.001067786 -0.002045825 -0.001330458 -0.000195726 -0.000310436 0.001759909 -0.001954032 -0.000040158 -0.000489265 0.003304174 0.000463946 -0.000340596 -0.000301135 -0.001123327 0.001805406 -0.000224856 0.002724359 0.000491963 -0.001283660 0.001604833 -0.000238066 0.001610302 0.000949883 0.001055828 -0.001017616 -0.001709203 0.001753153 -0.001687222 0.001296988 0.000883364 -0.001364311 -0.002155887 -0.001746693 0.000804362 0.000925507 -0.002241381 0.013450246 0.004082937 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2950.99066359829 -2950.99162933207 -0.000965733782 -2950.99161017014 0.000019161933 -2950.99165062972 -0.000040459585 -2950.99165107497 -0.000000445243 -2950.99165120311 -0.000000128146 -2950.99165121419 -0.000000011081 -2950.99165121516 -0.000000000970 -2950.99165121544 -0.000000000270 -2950.99165121532 0.000000000113 -2950.99165121537 -0.000000000051 -2950.99165121531 0.000000000062 -2950.99165122 12 2.943885777334e+03 -1.355514148874e+04 4.369717035483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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) PT505318.400S 2024-01-15T20:55:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.179558 -0.275252 -0.162473 0.263042 0.103094 -0.182847 -0.179511 -0.211565 -0.087931 -0.216943 -0.096022 0.396436 1.146036 -0.157685 -0.587834 -0.114014 -0.592279 -0.481715 -0.134137 -0.380983 0.115186 0.070944 -0.348185 -0.304323 -0.391225 -0.278555 -0.434811 0.195387 0.178078 0.170748 0.175682 0.163409 0.182009 0.186158 0.168119 0.189683 0.197519 0.185448 0.191178 0.184885 0.190988 0.195780 0.185917 0.189225 0.187340 0.193133 0.192423 -0.00000 -88.86123 -88.81735 -88.81605 -77.21422 -77.21280 -19.17801 -19.17608 -19.16960 -19.16936 -19.16874 -19.16834 -10.25381 -10.24898 -10.22854 -10.22784 -10.22756 -10.22741 -10.21687 -10.21622 -10.19166 -10.19133 -10.18888 -10.18879 -10.18774 -10.18758 -10.18702 -10.18578 -7.94724 -7.90533 -7.90403 -6.69435 -6.69295 -5.91127 -5.90731 -5.90109 -5.86990 -5.86860 -5.86192 -5.86174 -5.86062 -5.86043 -4.85698 -4.85635 -4.85556 -4.85498 -4.85436 -4.85297 -1.11458 -1.11316 -1.06336 -1.06145 -1.05018 -1.04927 -0.88414 -0.87286 -0.81013 -0.78085 -0.77061 -0.76788 -0.76520 -0.75217 -0.71438 -0.71263 -0.70447 -0.70171 -0.70004 -0.64676 -0.63504 -0.63005 -0.61877 -0.58289 -0.57759 -0.55090 -0.54952 -0.53128 -0.53041 -0.51215 -0.49614 -0.49271 -0.49205 -0.48707 -0.47461 -0.47157 -0.47014 -0.46472 -0.46394 -0.46216 -0.45884 -0.45101 -0.44968 -0.44591 -0.43824 -0.43690 -0.42969 -0.40381 -0.40323 -0.39634 -0.39313 -0.38062 -0.37752 -0.37087 -0.36498 -0.36401 -0.35767 -0.35570 -0.34894 -0.34758 -0.33718 -0.33535 -0.33524 -0.32532 -0.32462 -0.29387 -0.27579 -0.27139 -0.26607 -0.25860 -0.25731 -0.25620 -0.25554 -0.22005 -0.03893 -0.03599 -0.02806 -0.02157 -0.00358 0.00150 0.00789 0.01115 0.01357 0.01495 0.01696 0.01855 0.02637 0.02917 0.03233 0.03383 0.03406 0.03762 0.04001 0.04104 0.04479 0.04610 0.04773 0.04896 0.05180 0.05437 0.05921 0.06080 0.06232 0.06636 0.06891 0.07155 0.07456 0.07693 0.07978 0.08083 0.08527 0.08576 0.08891 0.09364 0.09470 0.09701 0.09954 0.10187 0.10427 0.10598 0.10718 0.10848 0.11420 0.11530 0.11764 0.11848 0.12550 0.12652 0.12736 0.12958 0.13288 0.13452 0.13538 0.13606 0.13887 0.14311 0.14542 0.14810 0.14864 0.15152 0.15408 0.15777 0.16038 0.16325 0.16762 0.17150 0.17163 0.17366 0.17594 0.17865 0.18103 0.18372 0.18746 0.19040 0.19403 0.19767 0.20220 0.20405 0.20505 0.20892 0.20976 0.21097 0.21247 0.21544 0.21614 0.21751 0.21869 0.22309 0.22638 0.22700 0.22868 0.23035 0.23274 0.23594 0.23799 0.24006 0.24149 0.24293 0.24675 0.24905 0.25164 0.25357 0.25464 0.26056 0.26281 0.26745 0.27039 0.27460 0.27632 0.27773 0.28120 0.28357 0.28610 0.28895 0.29234 0.29585 0.29854 0.29929 0.30175 0.30467 0.30940 0.31183 0.31394 0.31583 0.31880 0.32088 0.32209 0.32348 0.32537 0.32831 0.33295 0.33434 0.33747 0.33883 0.34435 0.34567 0.34826 0.35265 0.35370 0.35550 0.36206 0.36293 0.36607 0.37002 0.37601 0.37779 0.38106 0.38264 0.38492 0.39123 0.39500 0.39805 0.40144 0.40794 0.41212 0.41401 0.41700 0.42389 0.43259 0.44061 0.44914 0.45204 0.46100 0.46129 0.46321 0.47401 0.47614 0.48613 0.49452 0.50223 0.50343 0.51300 0.51824 0.52266 0.52407 0.53465 0.53668 0.54649 0.54964 0.55400 0.55556 0.55956 0.56439 0.56627 0.57720 0.58538 0.58830 0.59114 0.59335 0.59628 0.60222 0.60928 0.61118 0.61431 0.61607 0.62127 0.63626 0.63957 0.64699 0.65158 0.65533 0.65949 0.66293 0.66765 0.67073 0.67297 0.67447 0.68264 0.68316 0.68610 0.68882 0.69587 0.70238 0.70637 0.71099 0.71396 0.71888 0.72316 0.72425 0.72609 0.73638 0.74191 0.74443 0.74803 0.75587 0.76205 0.77702 0.77945 0.78317 0.79247 0.79396 0.80341 0.81207 0.81989 0.83447 0.83837 0.83962 0.84661 0.84883 0.85082 0.85541 0.85914 0.86472 0.86624 0.86940 0.87401 0.87524 0.87945 0.88399 0.89225 0.89537 0.91242 0.91658 0.92142 0.92467 0.92951 0.93699 0.94330 0.94798 0.95116 0.95910 0.96944 0.97237 0.97332 0.98185 0.98287 0.98736 0.99568 1.00003 1.00294 1.01060 1.01548 1.01828 1.02614 1.03052 1.03627 1.03890 1.04155 1.05403 1.06032 1.06472 1.07714 1.07855 1.08481 1.10325 1.10862 1.11310 1.11983 1.12118 1.12218 1.12928 1.13584 1.15297 1.15621 1.16373 1.16589 1.19801 1.20140 1.21169 1.21445 1.21891 1.24061 1.24393 1.25306 1.25640 1.25953 1.26961 1.27061 1.27386 1.29866 1.30739 1.31129 1.31662 1.32352 1.33222 1.36879 1.37129 1.38051 1.38730 1.41991 1.42218 1.45353 1.45509 1.45741 1.45926 1.48545 1.48739 1.50276 1.50746 1.51696 1.52338 1.53079 1.53890 1.54007 1.54199 1.55865 1.56152 1.56730 1.56977 1.57222 1.57324 1.58044 1.58315 1.58755 1.59037 1.59453 1.59798 1.61076 1.61400 1.62115 1.62320 1.63857 1.64423 1.65519 1.66018 1.67305 1.67631 1.68761 1.69094 1.69164 1.69422 1.69906 1.70111 1.70422 1.71599 1.72647 1.73226 1.73513 1.73739 1.74757 1.75184 1.76126 1.76721 1.77841 1.78097 1.79109 1.79794 1.80808 1.81093 1.81337 1.81718 1.83471 1.85471 1.86227 1.87392 1.87974 1.90994 1.91057 1.91356 1.91463 1.91867 1.92285 1.92667 1.93360 1.94061 1.95076 1.95340 1.95872 1.96782 1.97681 1.98700 1.98868 2.00068 2.01172 2.01416 2.02044 2.02967 2.04838 2.05102 2.06006 2.07101 2.07595 2.08889 2.09669 2.10525 2.11219 2.13857 2.14504 2.14989 2.15620 2.15658 2.17431 2.17696 2.18603 2.20551 2.20942 2.22668 2.23768 2.26081 2.26808 2.32352 2.32697 2.35621 2.37225 2.40523 2.41091 2.42376 2.43504 2.43604 2.43859 2.44790 2.45003 2.49250 2.49579 2.49846 2.49976 2.51174 2.51406 2.51709 2.51807 2.54384 2.54526 2.57087 2.57329 2.61835 2.62186 2.63265 2.64072 2.64471 2.64935 2.65313 2.66916 2.67493 2.67979 2.68933 2.69299 2.70237 2.71125 2.72532 2.73371 2.74135 2.74697 2.76352 2.76716 2.76977 2.77850 2.78156 2.79669 2.80565 2.80946 2.81475 2.81877 2.82890 2.84599 2.85217 2.85561 2.87943 2.88685 2.89574 2.91459 2.92791 2.93628 2.94216 2.94470 2.94526 2.95062 2.95624 2.96414 2.97348 2.98658 3.00055 3.00954 3.03085 3.03939 3.04836 3.05091 3.07084 3.07294 3.09013 3.09196 3.10146 3.10308 3.10561 3.11814 3.17041 3.17506 3.20202 3.21691 3.21995 3.25530 3.28486 3.28706 3.34615 3.35860 3.41112 3.41446 3.41990 3.42116 3.43753 3.44736 3.50380 3.51035 3.60712 3.61945 3.63457 3.63837 3.78320 3.78476 3.79035 3.79095 3.80560 3.80660 3.81030 3.81214 3.81639 3.81696 3.96981 3.97193 3.99102 3.99948 4.01062 4.01177 4.14025 4.14251 4.14685 4.14872 4.16471 4.17667 4.83599 4.83938 5.01208 5.01262 5.02934 5.02989 5.04619 5.04771 5.09291 5.09353 5.09450 5.09923 5.22274 5.22356 5.43750 5.43862 5.46678 5.46817 5.64717 5.65047 7.22514 7.22687 7.98532 7.99121 8.02811 13.93900 13.94534 13.96120 13.96510 14.02827 14.02993 17.36040 17.36503 17.38218 17.38845 17.40548 17.49111 17.49274 17.55927 17.59186 23.56554 23.59025 23.90117 23.90179 23.91447 23.91623 23.92133 23.92705 23.95562 23.96069 24.03986 24.04233 24.09247 24.09729 24.17791 24.18035 49.88106 49.88417 49.89013 49.89111 49.92958 49.93292 163.33939 163.34075 189.18471 189.19136 189.20839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.195937 -0.169289 -0.173857 0.053486 0.101782 -0.205958 -0.195901 -0.235817 -0.113019 -0.233923 -0.109562 0.343769 1.207159 -0.454768 -0.455812 0.031638 -0.573698 -0.397772 -0.333909 -0.458013 0.179529 0.399591 -0.450204 -0.260047 -0.391341 -0.269718 -0.398754 0.196342 0.183180 0.174256 0.178720 0.168583 0.187087 0.184438 0.171172 0.194148 0.196975 0.187301 0.195243 0.189199 0.193884 0.196944 0.187996 0.193433 0.190414 0.197012 0.194016 -0.00000 -7.83827924e-01 1.30513514e+00 -6.80801309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9923 3.3173 -1.7304 4.2389 -128.9237 -202.7814 -191.0544 -0.0560 -29.1820 2.7378 45.3295 -28.5282 -16.8013 -0.0560 -29.1820 2.7378 -117.7898 -45.6224 17.1956 70.0094 79.2248 -104.8808 -69.4506 -25.2265 -21.6060 110.5824 -18425.3981 -4521.2270 -1473.9167 499.5507 -486.6329 -209.7834 46.2316 -297.7622 -24.6718 -4505.1920 -3963.0970 -959.0701 129.8065 -165.7954 28.6657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS6 APULGAR Optimization Temephos CONF513 octanol EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 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Optimization Temephos CONF513 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7969 1.7954 1.9386 1.9382 1.6347 1.601 1.5968 1.6368 1.6004 1.5961 1.3978 1.3958 1.4536 1.4584 1.4535 1.459 1.3993 1.3987 1.3998 1.3969 1.3893 1.3897 1.3931 1.3873 1.391 1.083 1.3898 1.0834 1.3928 1.0842 1.3938 1.0836 1.0833 1.0832 1.0833 1.0831 1.0914 1.0917 1.0881 1.0912 1.0882 1.0906 1.0916 1.0881 1.0914 1.0881 1.0912 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.4795 115.6441 119.0862 112.9962 99.0938 106.0575 101.9961 115.4764 119.1137 113.1803 99.0918 106.0158 101.9828 123.5995 123.7681 121.6578 122.1187 121.8768 122.0998 122.4479 117.7419 119.7532 120.8623 119.1863 119.9206 117.8597 120.7488 121.363 120.6469 117.7509 121.5674 120.0647 120.5474 119.3834 120.1931 120.2262 119.5778 120.2897 120.4096 119.2994 120.1122 120.2422 119.6405 119.4067 119.6084 120.9829 119.0491 120.2338 120.7134 119.1052 120.2533 120.635 119.1476 119.6464 121.198 110.0564 110.1827 105.6558 110.5786 110.2095 110.0486 110.4676 105.5537 109.6459 110.1714 110.5115 110.3815 110.1549 105.6435 110.0773 110.0606 110.5951 110.1988 105.5083 110.382 109.7058 110.1662 110.3944 110.5701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 33.0084 -149.7471 58.7032 -123.3179 42.3496 170.8811 -83.7455 58.7981 -67.3999 -176.0863 -178.1399 -50.4503 52.8056 -42.3902 -170.8566 83.7951 -57.5457 68.4502 177.0891 177.5737 50.0045 -53.2327 -116.3845 65.5296 -64.6875 117.4248 62.434 -59.7651 -178.6031 49.5191 168.5933 -72.5112 60.5484 179.3791 -61.6669 -170.1648 -51.1681 70.9191 178.0854 -2.6822 0.8945 -179.8731 -177.0013 3.4149 0.3204 -179.2634 178.8776 -1.7506 0.9134 -179.7147 -178.0524 2.7687 -0.0542 -179.233 -177.298 2.1863 0.7755 -179.7402 178.4461 -2.4768 0.4279 179.505 -177.4099 1.8928 0.396 179.6987 178.3191 -2.6898 0.452 179.4431 -1.4326 179.0905 179.3261 -0.1509 -1.0762 179.6245 179.5479 0.2486 -0.9735 179.953 178.6149 -0.4586 -0.6193 -179.5942 178.5645 -0.4104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00139 0.00188 0.00194 0.00235 0.00476 0.00512 0.00566 0.00624 0.00675 0.00797 0.01337 0.01489 0.01629 0.01740 0.01751 0.01783 0.01862 0.02076 0.02170 0.02216 0.02259 0.02323 0.02420 0.02480 0.02629 0.02648 0.02728 0.02776 0.02915 0.03226 0.03991 0.08343 0.08352 0.08368 0.08374 0.08377 0.08387 0.08390 0.08402 0.10672 0.10766 0.10800 0.10848 0.10909 0.10923 0.11392 0.11454 0.11817 0.11917 0.12165 0.12188 0.12496 0.12500 0.12513 0.12589 0.13320 0.13393 0.13809 0.13892 0.15259 0.15386 0.15430 0.15525 0.15779 0.16454 0.17358 0.17611 0.17888 0.18010 0.18521 0.18611 0.18637 0.18703 0.18743 0.18790 0.18841 0.18906 0.19052 0.19292 0.19488 0.20487 0.20913 0.21025 0.22156 0.23566 0.24234 0.24796 0.27643 0.27726 0.28988 0.29209 0.30869 0.30949 0.30987 0.31192 0.32549 0.32579 0.33768 0.33774 0.33945 0.33950 0.34314 0.34329 0.34375 0.34385 0.34790 0.35343 0.35345 0.35453 0.35475 0.35642 0.35759 0.35902 0.35966 0.35994 0.36133 0.36143 0.36761 0.37535 0.37582 0.38048 0.38707 0.39865 0.40101 0.41316 0.41942 0.44485 0.44604 0.46448 0.46589 0.46840 0.47328 0.51127 0.51224 Angle between quadratic step and forces= 68.98 degrees. 1 2 0.00030848 0.00000009 0.00000009 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.39562 3.39290 3.66344 3.66270 3.08910 3.02551 3.01751 3.09307 3.02434 3.01612 2.64153 2.63765 2.74689 2.75595 2.74676 2.75719 2.64437 2.64325 2.64527 2.63977 2.62538 2.62615 2.63260 2.62160 2.62856 2.04661 2.62640 2.04741 2.63198 2.04888 2.63393 2.04763 2.04721 2.04694 2.04716 2.04680 2.06247 2.06303 2.05628 2.06198 2.05639 2.06086 2.06291 2.05628 2.06252 2.05626 2.06202 2.06061 1.78861 2.01837 2.07845 1.97216 1.72951 1.85105 1.78017 2.01544 2.07893 1.97537 1.72948 1.85033 1.77994 2.15722 2.16016 2.12333 2.13137 2.12715 2.13104 2.13712 2.05498 2.09009 2.10944 2.08019 2.09301 2.05704 2.10746 2.11818 2.10569 2.05514 2.12175 2.09553 2.10395 2.08363 2.09777 2.09834 2.08703 2.09945 2.10154 2.08217 2.09635 2.09862 2.08812 2.08404 2.08756 2.11155 2.07780 2.09848 2.10685 2.07878 2.09882 2.10548 2.07952 2.08822 2.11530 1.92085 1.92305 1.84404 1.92996 1.92352 1.92071 1.92802 1.84226 1.91368 1.92285 1.92879 1.92652 1.92257 1.84383 1.92121 1.92092 1.93025 1.92333 1.84147 1.92653 1.91473 1.92276 1.92675 1.92981 0.57610 -2.61358 1.02456 -2.15230 0.73914 2.98244 -1.46164 1.02622 -1.17635 -3.07328 -3.10913 -0.88052 0.92163 -0.73985 -2.98201 1.46250 -1.00436 1.19468 3.09079 3.09925 0.87274 -0.92909 -2.03129 1.14371 -1.12901 2.04945 1.08968 -1.04310 -3.11721 0.86427 2.94251 -1.26556 1.05677 3.13076 -1.07629 -2.96994 -0.89305 1.23777 3.10818 -0.04681 0.01561 -3.13938 -3.08926 0.05960 0.00559 -3.12874 3.12200 -0.03055 0.01594 -3.13661 -3.10760 0.04832 -0.00095 -3.12821 -3.09443 0.03816 0.01354 -3.13706 3.11447 -0.04323 0.00747 3.13295 -3.09639 0.03304 0.00691 3.13633 3.11226 -0.04695 0.00789 3.13187 -0.02500 3.12572 3.12983 -0.00263 -0.01878 3.13504 3.13370 0.00434 -0.01699 3.14077 3.11742 -0.00800 -0.01081 -3.13451 3.11654 -0.00716 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 3.39562 3.39289 3.66345 3.66271 3.08910 3.02550 3.01752 3.09308 3.02434 3.01612 2.64154 2.63767 2.74689 2.75597 2.74677 2.75719 2.64436 2.64326 2.64527 2.63977 2.62537 2.62615 2.63260 2.62160 2.62857 2.04661 2.62640 2.04741 2.63198 2.04888 2.63393 2.04763 2.04721 2.04694 2.04716 2.04680 2.06247 2.06303 2.05628 2.06198 2.05639 2.06086 2.06291 2.05628 2.06251 2.05626 2.06202 2.06061 1.78861 2.01837 2.07845 1.97215 1.72952 1.85105 1.78017 2.01544 2.07892 1.97537 1.72949 1.85033 1.77993 2.15719 2.16013 2.12332 2.13136 2.12715 2.13103 2.13715 2.05496 2.09009 2.10943 2.08020 2.09301 2.05705 2.10745 2.11818 2.10567 2.05515 2.12176 2.09552 2.10396 2.08363 2.09776 2.09834 2.08703 2.09945 2.10155 2.08217 2.09635 2.09862 2.08813 2.08404 2.08757 2.11154 2.07779 2.09848 2.10685 2.07878 2.09881 2.10548 2.07951 2.08823 2.11531 1.92084 1.92305 1.84404 1.92996 1.92352 1.92071 1.92803 1.84226 1.91367 1.92285 1.92880 1.92653 1.92259 1.84383 1.92118 1.92091 1.93025 1.92334 1.84146 1.92652 1.91474 1.92276 1.92674 1.92982 0.57586 -2.61381 1.02479 -2.15209 0.73915 2.98245 -1.46162 1.02610 -1.17648 -3.07341 -3.10919 -0.88060 0.92156 -0.73979 -2.98195 1.46256 -1.00452 1.19453 3.09064 3.09906 0.87255 -0.92929 -2.03117 1.14383 -1.12921 2.04926 1.08971 -1.04307 -3.11718 0.86410 2.94234 -1.26573 1.05607 3.13006 -1.07699 -2.97029 -0.89341 1.23742 3.10818 -0.04680 0.01560 -3.13938 -3.08927 0.05959 0.00559 -3.12874 3.12197 -0.03057 0.01592 -3.13662 -3.10758 0.04833 -0.00093 -3.12820 -3.09444 0.03815 0.01353 -3.13706 3.11447 -0.04322 0.00746 3.13296 -3.09636 0.03307 0.00693 3.13636 3.11222 -0.04696 0.00786 3.13186 -0.02499 3.12573 3.12983 -0.00263 -0.01878 3.13504 3.13369 0.00432 -0.01698 3.14077 3.11743 -0.00801 -0.01080 -3.13452 3.11656 -0.00716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001706 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.745511e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7969 1.7954 1.9386 1.9382 1.6347 1.601 1.5968 1.6368 1.6004 1.5961 1.3978 1.3958 1.4536 1.4584 1.4535 1.459 1.3993 1.3987 1.3998 1.3969 1.3893 1.3897 1.3931 1.3873 1.391 1.083 1.3898 1.0834 1.3928 1.0842 1.3938 1.0836 1.0833 1.0832 1.0833 1.0831 1.0914 1.0917 1.0881 1.0912 1.0882 1.0906 1.0916 1.0881 1.0914 1.0881 1.0912 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.4795 115.6441 119.0862 112.9962 99.0938 106.0575 101.9961 115.4764 119.1137 113.1803 99.0918 106.0158 101.9828 123.5995 123.7681 121.6578 122.1187 121.8768 122.0998 122.4479 117.7419 119.7532 120.8623 119.1863 119.9206 117.8597 120.7488 121.363 120.6469 117.7509 121.5674 120.0647 120.5474 119.3834 120.1931 120.2262 119.5778 120.2897 120.4096 119.2994 120.1122 120.2422 119.6405 119.4067 119.6084 120.9829 119.0491 120.2338 120.7134 119.1052 120.2533 120.635 119.1476 119.6464 121.198 110.0564 110.1827 105.6558 110.5786 110.2095 110.0486 110.4676 105.5537 109.6459 110.1714 110.5115 110.3815 110.1549 105.6435 110.0773 110.0606 110.5951 110.1988 105.5083 110.382 109.7058 110.1662 110.3944 110.5701 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 33.0084 -149.7471 58.7032 -123.3179 42.3496 170.8811 -83.7455 58.7981 -67.3999 -176.0863 -178.1399 -50.4503 52.8056 -42.3902 -170.8566 83.7951 -57.5457 68.4502 177.0891 177.5737 50.0045 -53.2327 -116.3845 65.5296 -64.6875 117.4248 62.434 -59.7651 -178.6031 49.5191 168.5933 -72.5112 60.5484 179.3791 -61.6669 -170.1648 -51.1681 70.9191 178.0854 -2.6822 0.8945 -179.8731 -177.0013 3.4149 0.3204 -179.2634 178.8776 -1.7506 0.9134 -179.7147 -178.0524 2.7687 -0.0542 -179.233 -177.298 2.1863 0.7755 -179.7402 178.4461 -2.4768 0.4279 179.505 -177.4099 1.8928 0.396 179.6987 178.3191 -2.6898 0.452 179.4431 -1.4326 179.0905 179.3261 -0.1509 -1.0762 179.6245 179.5479 0.2486 -0.9735 179.953 178.6149 -0.4586 -0.6193 -179.5942 178.5645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3290.6000838934 47 47 47 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 -0.0541965381 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.037851 0.000000 7.028957 8.810081 0.000000 7.044161 1.938611 9.537514 0.000000 7.046722 9.413877 1.938219 10.365086 0.000000 5.966111 3.028756 8.723256 1.634681 9.661504 0.000000 5.959737 9.493945 3.027365 10.344749 1.636785 9.543761 0.000000 8.362817 3.056002 10.232507 1.601029 11.271058 2.462268 11.405195 0.000000 7.410260 2.954096 10.863938 1.596800 11.565992 2.581851 11.383743 2.485113 0.000000 8.357271 10.980937 3.055564 11.962000 1.600410 11.253791 2.463378 12.850187 13.163921 0.000000 7.434099 8.878210 2.956259 10.085998 1.596060 9.624053 2.582249 11.038535 11.272995 2.483823 0.000000 1.796884 5.435874 7.009136 5.283183 7.374904 4.171403 6.632533 6.569377 5.742333 8.853373 7.613238 0.000000 1.795443 7.320354 5.435260 7.662890 5.281926 6.650216 4.165413 8.928445 8.321490 6.565531 5.740401 2.801198 0.000000 4.569443 3.456396 7.961620 2.674905 8.747987 1.397838 8.456557 3.817321 3.382738 10.331605 8.782825 2.774329 5.309423 0.000000 4.565348 8.575086 3.456519 9.299386 2.677125 8.432748 1.395786 10.428553 10.248743 3.816968 3.384440 5.281823 2.770362 7.267891 0.000000 2.808043 5.039775 6.077935 4.896611 6.748648 3.662732 6.276118 5.992289 5.713353 8.279102 7.041804 1.399339 3.100593 2.400552 5.036208 0.000000 2.785966 6.713538 4.986689 7.396880 4.623893 6.628024 3.682200 8.704290 8.150339 5.995084 4.736670 3.279042 1.399815 5.376019 2.398471 3.391496 0.000000 2.743208 4.982910 8.279437 4.622734 8.629411 3.685852 7.908773 5.996733 4.737008 10.129303 8.722451 1.398746 4.049393 2.398765 6.562953 2.420195 4.383901 0.000000 2.760629 8.499936 5.040152 8.765764 4.897700 7.628798 3.659349 9.922324 9.498774 5.991005 5.713065 3.888919 1.396905 6.324826 2.398099 3.968886 2.421061 5.205968 0.000000 4.094222 4.063381 6.637318 3.682560 7.521306 2.387282 7.289109 4.645838 4.673862 9.092674 7.686650 2.417275 4.451404 1.389292 6.149942 1.390976 4.534708 2.790421 5.314851 0.000000 4.079186 7.414566 4.001299 8.278132 3.314784 7.571137 2.423092 9.496462 9.180457 4.652877 3.413598 4.561718 2.418255 6.418283 1.393114 4.401728 1.389830 5.709060 2.795640 5.434835 0.000000 4.052825 4.011802 8.708420 3.318290 9.259086 2.423136 8.746236 4.654593 3.417085 10.816912 9.267394 2.421061 5.165007 1.389697 7.462892 2.795708 5.331577 1.392786 6.296995 2.423032 6.553189 0.000000 4.064432 9.076927 4.077431 9.535161 3.689038 8.475457 2.382445 10.639445 10.408714 4.645228 4.677265 5.026751 2.418199 7.244791 1.387290 4.873178 2.794412 6.370335 1.393814 6.115233 2.426691 7.370684 0.000000 8.788064 3.627818 9.643896 2.668163 10.855709 3.078601 11.172161 1.453590 3.885113 12.394277 10.670675 7.012200 9.119437 4.350904 10.313566 6.169191 8.861026 6.707872 9.983116 4.786169 9.486357 5.465989 10.558657 0.000000 7.877219 4.348622 11.742410 2.674500 12.538622 3.082093 12.288710 2.992703 1.458388 14.135941 12.380347 6.246797 8.982623 3.924172 11.096087 6.281984 9.013169 5.162140 10.083035 5.258912 10.120238 3.847651 11.096381 4.369840 0.000000 8.779953 12.010606 3.620866 12.834024 2.670391 11.981695 3.093455 13.685074 14.027782 1.453525 3.885489 9.412691 7.021885 11.022827 4.363646 8.845625 6.719008 10.752916 6.182501 9.730724 5.477032 11.501876 4.799474 13.200125 14.903222 0.000000 7.898912 9.543942 4.350487 10.876616 2.674162 10.513032 3.077730 11.941118 11.951416 2.995318 1.459040 8.261008 6.233927 9.612736 3.917724 7.897587 5.149362 9.294814 6.271904 8.621853 3.840184 9.935644 5.248329 11.690376 13.108588 4.377227 0.000000 2.972270 5.759952 5.106397 5.757595 5.849810 4.526415 5.411353 6.748297 6.702663 7.350298 6.307012 2.161388 2.695041 3.379787 4.228234 1.083017 3.034727 3.405910 3.279083 2.141500 3.809232 3.878682 4.020368 6.732242 7.291348 7.846202 7.250913 0.000000 2.929654 5.902608 5.680939 6.703108 5.346475 6.113140 4.560960 8.094485 7.377949 6.759531 5.180430 3.058243 2.158775 4.899511 3.381062 3.315024 1.083444 3.894673 3.404296 4.275725 2.142900 4.756637 3.877847 8.367137 8.322446 7.609295 5.503323 3.278068 0.000000 2.860986 5.665759 9.070340 5.338627 9.251752 4.562000 8.390980 6.756349 5.173264 10.701783 9.316274 2.160397 4.393561 3.379407 7.023057 3.406195 4.782690 1.084220 5.561877 3.874495 6.160141 2.143217 6.788579 7.595244 5.512595 11.313685 9.754762 4.308340 4.254730 0.000000 2.888652 9.111009 5.754553 9.170473 5.759134 7.910513 4.527418 10.277825 9.828480 6.750375 6.702854 4.133302 2.156418 6.604770 3.380002 4.296743 3.404944 5.398680 1.083559 5.640970 3.879064 6.519696 2.147244 10.360687 10.267896 6.750000 7.285205 3.661073 4.302884 5.694474 0.000000 4.966048 4.160960 6.240378 3.815676 7.351314 2.594788 7.342559 4.472127 5.060499 8.911699 7.540130 3.405806 5.048815 2.142654 6.339587 2.158674 5.040219 3.873585 5.753374 1.083335 5.718215 3.397278 6.371649 4.283723 5.660073 9.544413 8.604012 2.480087 4.874627 4.957566 6.106697 0.000000 4.940559 7.256345 4.062930 8.348613 3.174185 7.832541 2.663475 9.559369 9.295489 4.495969 2.768235 5.226245 3.404621 6.782390 2.152613 5.006487 2.154702 6.249802 3.878773 5.860450 1.083194 6.969996 3.403875 9.519456 10.351771 5.555839 3.058923 4.497008 2.477886 6.709389 4.962179 6.069413 0.000000 4.898973 4.076789 9.750814 3.180916 10.271439 2.663840 9.752415 4.499545 2.774822 11.831840 10.204888 3.406358 6.127322 2.149838 8.466893 3.878974 6.262873 2.156641 7.292152 3.401625 7.503984 1.083310 8.392334 5.548355 3.065942 12.548156 10.817126 4.961920 5.600798 2.475441 7.489776 4.285012 7.868564 0.000000 4.923772 10.050713 4.178965 10.449204 3.823377 9.322850 2.590198 11.485980 11.352425 4.471565 5.063752 5.933110 3.407387 8.118434 2.141084 5.723334 3.877338 7.293817 2.163304 6.940364 3.400664 8.288048 1.083122 11.333042 11.988223 4.297709 5.649203 4.805871 4.960748 7.710650 2.490806 7.120417 4.286612 9.320781 0.000000 8.199609 4.002874 8.959484 2.955389 10.264649 2.751905 10.557103 2.095770 4.259915 11.793749 10.224997 6.453656 8.498381 3.899832 9.688672 5.501003 8.350323 6.298227 9.262088 4.127414 8.968286 5.142543 9.839751 1.091413 4.630904 12.512246 11.315643 5.986175 7.968539 7.253387 9.580962 3.509114 9.094522 5.390265 10.559880 0.000000 8.935557 3.258157 9.243290 2.938131 10.399567 3.573692 10.822599 2.097561 4.298751 11.917166 10.090586 7.199390 9.091370 4.687901 10.053062 6.308293 8.673548 6.984399 9.974905 4.980603 9.181346 5.820690 10.435951 1.091710 5.059922 12.803453 11.084325 6.796072 8.150976 7.884988 10.455982 4.417344 9.097897 5.971546 11.228933 1.794609 0.000000 9.787038 4.579344 10.535867 3.536273 11.819964 3.981498 12.183327 2.037311 4.499492 13.338711 11.651512 8.006387 10.156068 5.309873 11.344753 7.167249 9.931703 7.660047 10.986708 5.778245 10.548360 6.380113 11.564055 1.088137 4.754302 14.120519 12.697624 7.718327 9.450788 8.521255 11.325292 5.249609 10.583083 6.374319 12.308651 1.787667 1.786157 0.000000 7.238963 4.673767 11.261159 2.882581 12.115515 2.663593 11.813421 3.245548 2.104855 13.702214 12.090200 5.622586 8.400046 3.374213 10.590781 5.642689 8.574281 4.600496 9.419024 4.664682 9.710425 3.318464 10.476535 4.441561 1.091153 14.382975 12.872868 6.637413 7.983608 5.010920 9.518875 5.101280 10.044038 2.664967 11.321420 4.440392 5.230421 4.882418 0.000000 8.120220 4.968164 12.483761 3.530330 13.164758 3.979108 12.816699 4.004116 2.040136 14.755361 12.973506 6.612557 9.350973 4.596741 11.585668 6.857042 9.401161 5.387243 10.498379 5.976962 10.571676 4.205884 11.569746 5.415891 1.088197 15.533546 13.613105 7.908450 8.661121 5.526558 10.663146 6.503630 10.808697 3.238937 12.484772 5.710136 6.049262 5.781807 1.787087 0.000000 8.837999 4.760560 12.286907 3.033054 13.189343 3.592944 13.040589 2.759650 2.094197 14.788042 13.023103 7.161325 9.876118 4.668327 11.889485 7.055165 9.882644 6.155310 10.938609 5.918792 10.932451 4.805851 11.909121 4.069914 1.090559 15.558683 13.807215 8.014727 9.209890 6.566853 11.122962 6.154698 11.132282 4.109359 12.778276 4.462702 4.839992 4.212707 1.792722 1.788884 0.000000 8.945044 11.969470 3.258127 12.691959 2.946578 11.784214 3.604153 13.436233 13.945344 2.097109 4.296958 9.448141 7.232971 10.893669 4.720683 8.752303 7.014861 10.808652 6.349370 9.555690 5.844550 11.477285 5.025548 12.860799 14.772136 1.091644 5.063612 7.712316 7.917618 11.445578 6.841811 9.270533 5.985659 12.541610 4.469534 12.127112 12.490760 13.735904 14.218894 15.458906 15.374520 0.000000 9.771559 12.945434 4.580642 13.834439 3.537218 13.022753 3.985732 14.685932 15.033279 2.037095 4.497066 10.448299 8.006493 12.070846 5.312578 9.906719 7.661307 11.777331 7.171030 10.788440 6.382878 12.538496 5.779705 14.184472 15.937676 1.088137 4.755096 8.917707 8.525079 12.312909 7.728264 10.596902 6.374405 13.576690 5.251000 13.517324 13.751189 15.099654 15.436555 16.561612 16.592718 1.786235 0.000000 8.179195 12.038720 3.978620 12.783217 2.953366 11.857839 2.766569 13.705983 13.895220 2.095990 4.265689 8.984177 6.457440 10.811785 3.909197 8.540477 6.307511 10.335360 5.504968 9.541497 5.156304 11.185506 4.128236 13.311181 14.717263 1.091436 4.650081 7.549530 7.265362 10.826543 5.993707 9.458669 5.404730 12.230079 3.504458 12.596087 12.982223 14.256053 14.155845 15.299896 15.423452 1.794754 1.787569 0.000000 8.181625 9.096480 4.971326 10.565658 3.531472 10.363859 3.987822 11.634454 11.621435 3.999077 2.040051 8.392094 6.626183 9.539386 4.610914 8.042146 5.401566 9.308389 6.870114 8.649752 4.222905 9.858074 5.987279 11.415171 12.849331 5.415787 1.088128 7.507819 5.546043 9.760961 7.923830 8.634536 3.257433 10.675976 6.510186 11.137501 10.743126 12.416853 12.702503 13.335023 13.527264 6.043081 5.771866 5.728017 0.000000 7.238659 9.580942 4.674953 10.844750 2.891552 10.415684 2.667023 12.006471 11.818862 3.272831 2.104383 7.794677 5.591038 9.408880 3.361215 7.593895 4.563208 8.828923 5.622316 8.452997 3.294942 9.595413 4.646909 11.865423 12.933171 4.481105 1.091175 6.974123 4.969040 9.196210 6.625252 8.562595 2.638229 10.470728 5.089946 11.467491 11.330412 12.903395 12.664087 13.375542 13.696427 5.266590 4.915659 4.493428 1.786992 0.000000 8.839242 10.578698 4.760198 11.915123 3.021479 11.537225 3.566284 12.940414 13.017464 2.745847 2.095415 9.269529 7.132333 10.647256 4.642278 8.882578 6.130364 10.338556 7.025081 9.617538 4.786048 10.994053 5.885182 12.632547 14.172295 4.055764 1.090430 8.181169 6.548806 10.795964 7.988219 9.556033 4.095044 11.888750 6.117883 12.242377 12.007338 13.620935 13.925945 14.690718 14.857492 4.823251 4.193054 4.456965 1.788860 1.793270 0.000000 C16H20O6P2S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0292,3.5644,.1206;4.1503,-1.9434,1.6079;-4.057,-1.8916,-1.5946;5.271,-1.1396,.2455;-5.0882,-1.2762,-.0732;4.4856,-.2703,-.8944;-4.9698,.3225,.2573;6.1354,-2.0889,-.7111;6.3878,-.1705,.8484;-6.6827,-1.4099,-.1079;-4.7215,-2.0345,1.2825;1.3298,2.3558,-.1558;-1.4478,2.544,.1545;3.4372,.6096,-.6104;-3.7704,1.0354,.2215;1.1316,1.2014,-.9215;-1.5841,1.5087,1.0867;2.5947,2.6273,.3759;-2.4873,2.8204,-.7368;2.1848,.3185,-1.1365;-2.7432,.7424,1.1158;3.657,1.7578,.1409;-3.659,2.0665,-.6999;5.5111,-3.0979,-1.5507;7.3137,.5691,-.0017;-7.4815,-.7995,-1.1577;-5.343,-1.6891,2.5566;.1581,.9795,-1.3411;-.7828,1.2931,1.7833;2.7573,3.5125,.9806;-2.3825,3.6125,-1.4688;2.0443,-.5869,-1.7145;-2.8551,-.0646,1.8296;4.6391,1.9631,.5494;-4.4734,2.2614,-1.387;4.8466,-2.6233,-2.2749;4.9605,-3.812,-.9353;6.3288,-3.6001,-2.0636;6.7717,1.0927,-.7909;7.8045,1.2847,.6549;8.0452,-.1166,-.4306;-7.1963,-1.2041,-2.1307;-8.513,-1.0625,-.9319;-7.3567,.2846,-1.1411;-4.7805,-2.2341,3.3119;-5.2709,-.6151,2.7358;-6.3857,-2.0081,2.5555; 0.2387615 0.0509596 0.0456750 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= 754 RedAO= T EigKep= 1.04D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.03D-07 NBFU= 752 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= 750 750 750 750 750 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.99165121526 -2950.99165121564 -0.000000000377 -2950.99165122 2 2.943885777255e+03 -1.355514148929e+04 4.369717036102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14714 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 650000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.64D-14 1.00D-09 XBig12= 3.88D+02 7.43D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.64D-14 1.00D-09 XBig12= 6.60D+01 1.22D+00. 141 vectors produced by pass 2 Test12= 7.64D-14 1.00D-09 XBig12= 5.67D-01 1.01D-01. 141 vectors produced by pass 3 Test12= 7.64D-14 1.00D-09 XBig12= 3.22D-03 4.12D-03. 141 vectors produced by pass 4 Test12= 7.64D-14 1.00D-09 XBig12= 1.59D-05 2.64D-04. 126 vectors produced by pass 5 Test12= 7.64D-14 1.00D-09 XBig12= 3.33D-08 1.05D-05. 52 vectors produced by pass 6 Test12= 7.64D-14 1.00D-09 XBig12= 5.00D-11 4.48D-07. 5 vectors produced by pass 7 Test12= 7.64D-14 1.00D-09 XBig12= 6.97D-14 2.94D-08. 1 vectors produced by pass 8 Test12= 7.64D-14 1.00D-09 XBig12= 1.08D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 889 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 426.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 507.901 6.234 408.964 3.655 1.728 363.982 534.470 7.656 457.393 -3.879 1.817 431.603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT172066.800S 2024-01-15T22:56:02.000 -88.86123 -88.81735 -88.81605 -77.21422 -77.21280 -19.17801 -19.17608 -19.16960 -19.16936 -19.16874 -19.16834 -10.25381 -10.24898 -10.22854 -10.22784 -10.22756 -10.22741 -10.21687 -10.21622 -10.19166 -10.19133 -10.18888 -10.18879 -10.18774 -10.18758 -10.18702 -10.18578 -7.94724 -7.90533 -7.90403 -6.69435 -6.69295 -5.91127 -5.90731 -5.90109 -5.86990 -5.86860 -5.86192 -5.86174 -5.86062 -5.86043 -4.85698 -4.85635 -4.85556 -4.85498 -4.85436 -4.85297 -1.11458 -1.11316 -1.06336 -1.06145 -1.05018 -1.04927 -0.88414 -0.87286 -0.81013 -0.78085 -0.77061 -0.76788 -0.76520 -0.75217 -0.71438 -0.71263 -0.70447 -0.70171 -0.70004 -0.64676 -0.63504 -0.63005 -0.61877 -0.58289 -0.57759 -0.55090 -0.54952 -0.53128 -0.53041 -0.51215 -0.49614 -0.49271 -0.49205 -0.48707 -0.47461 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1.45926 1.48545 1.48739 1.50276 1.50746 1.51696 1.52338 1.53079 1.53890 1.54007 1.54199 1.55865 1.56152 1.56730 1.56977 1.57222 1.57324 1.58044 1.58315 1.58755 1.59037 1.59453 1.59798 1.61076 1.61400 1.62115 1.62320 1.63857 1.64423 1.65519 1.66018 1.67305 1.67631 1.68761 1.69094 1.69164 1.69422 1.69906 1.70111 1.70422 1.71599 1.72647 1.73226 1.73513 1.73739 1.74757 1.75184 1.76126 1.76721 1.77841 1.78097 1.79109 1.79794 1.80808 1.81093 1.81337 1.81718 1.83471 1.85471 1.86227 1.87392 1.87974 1.90994 1.91057 1.91356 1.91463 1.91867 1.92285 1.92667 1.93360 1.94061 1.95076 1.95340 1.95872 1.96782 1.97681 1.98700 1.98868 2.00068 2.01172 2.01416 2.02044 2.02967 2.04838 2.05102 2.06006 2.07101 2.07595 2.08889 2.09669 2.10525 2.11219 2.13857 2.14504 2.14989 2.15620 2.15658 2.17431 2.17696 2.18603 2.20551 2.20942 2.22668 2.23768 2.26081 2.26808 2.32352 2.32697 2.35621 2.37225 2.40523 2.41091 2.42376 2.43504 2.43604 2.43859 2.44790 2.45003 2.49250 2.49579 2.49846 2.49976 2.51174 2.51406 2.51709 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5.46678 5.46817 5.64717 5.65047 7.22514 7.22687 7.98532 7.99121 8.02811 13.93900 13.94534 13.96120 13.96510 14.02827 14.02993 17.36040 17.36503 17.38218 17.38845 17.40548 17.49111 17.49274 17.55927 17.59186 23.56554 23.59025 23.90117 23.90179 23.91447 23.91623 23.92133 23.92705 23.95562 23.96069 24.03986 24.04233 24.09247 24.09729 24.17791 24.18035 49.88106 49.88417 49.89013 49.89111 49.92958 49.93292 163.33939 163.34075 189.18471 189.19136 189.20839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.195937 -0.169289 -0.173857 0.053486 0.101782 -0.205958 -0.195901 -0.235817 -0.113019 -0.233923 -0.109562 0.343769 1.207159 -0.454768 -0.455812 0.031638 -0.573698 -0.397772 -0.333909 -0.458013 0.179529 0.399591 -0.450204 -0.260047 -0.391341 -0.269718 -0.398754 0.196342 0.183180 0.174256 0.178720 0.168583 0.187087 0.184438 0.171172 0.194148 0.196975 0.187301 0.195243 0.189199 0.193884 0.196944 0.187996 0.193433 0.190414 0.197012 0.194016 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 S S S P P O O O O O O C C C C C C C C C C C C C C C C -0.195937 -0.169289 -0.173857 0.053486 0.101782 -0.205958 -0.195901 -0.235817 -0.113019 -0.233923 -0.109562 0.343769 1.207159 -0.454768 -0.455812 0.227981 -0.390518 -0.223515 -0.155189 -0.289430 0.366616 0.584029 -0.279032 0.318377 0.186985 0.308655 0.182688 0.00000 -7.83827940e-01 1.30513510e+00 -6.80801267e-01 5.07901213e+02 6.23435720e+00 4.08964022e+02 3.65514583e+00 1.72806329e+00 3.63982307e+02 -2.1048 -0.0020 -0.0011 0.0020 5.5102 7.3560 14.2482 15.8235 21.1968 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8362 14.9313 20.5403 33.4511 40.1714 42.9308 51.6849 56.1571 61.3829 70.8253 75.8837 80.4197 93.9969 110.0094 115.9693 121.6635 127.3833 130.5963 137.2399 155.9945 159.4366 182.7251 187.1243 219.9999 228.7084 250.8497 268.5853 281.3419 295.2638 318.0867 331.4370 349.2757 354.5983 378.6669 405.5049 417.4194 420.2271 424.2838 434.9755 441.6785 446.9675 472.2661 476.0782 519.9457 546.1166 579.7982 583.7475 643.9943 645.4812 650.5617 656.5711 711.2071 725.9428 763.3426 764.9275 788.0146 789.7238 801.2946 802.0287 829.8816 831.1683 845.5171 852.4772 895.9539 897.9220 958.2041 963.1814 981.4338 985.3819 1005.9639 1006.3971 1028.1926 1030.5244 1035.4720 1036.3429 1088.8941 1104.4130 1135.3980 1139.6418 1163.9666 1167.3514 1169.3889 1169.4628 1187.5923 1190.1025 1191.1761 1192.8650 1197.3578 1199.7471 1221.8866 1224.0344 1302.9958 1317.3211 1327.7575 1330.8933 1425.7201 1431.4933 1468.4501 1471.4202 1472.2985 1472.7936 1479.1782 1480.9746 1481.3195 1481.8827 1482.1440 1482.4228 1484.0593 1485.8709 1514.6033 1517.6501 1611.8523 1616.2225 1623.7656 1625.4959 3045.7710 3046.1388 3051.5313 3051.8852 3127.9858 3128.1576 3136.7508 3136.8205 3157.5286 3157.7884 3159.6271 3159.8256 3178.7482 3185.8767 3187.2884 3187.7755 3200.9392 3201.7390 3203.1296 3204.2189 9.8053 5.6005 5.7359 4.7315 6.0609 6.0743 3.7486 3.4718 3.0203 1.6347 2.4166 2.7211 2.4048 1.7607 1.7965 1.4020 2.2914 1.5247 4.5671 3.6568 3.8016 4.8969 4.8092 7.6582 8.4410 7.3953 7.5468 8.1917 7.3390 6.2316 6.8281 6.6738 6.6212 8.6674 7.1683 7.3555 3.1197 3.2619 6.7024 6.4899 8.0882 8.2816 7.1121 3.4836 3.4545 6.8346 7.3365 8.1017 7.5533 8.8537 8.8991 4.1690 4.1897 8.4847 8.1431 9.4258 9.4432 8.0846 8.2367 1.2473 1.2461 1.6788 1.7272 8.3899 8.6707 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2.7912 3.7406 3.7917 2.3477 2.4395 1.0397 1.0290 1.0000 1.0042 1.0119 1.0130 1.1300 1.1515 1.1163 1.1116 1.1225 1.1188 2.4001 2.3123 8.2972 11.6934 1.3591 1.3355 3.3895 3.4836 1.4396 1.4430 1.4387 1.4453 1.3475 1.3487 1.3525 1.3545 1.3518 1.3549 1.3552 1.3600 2.9124 2.9907 10.3002 10.4436 9.1961 9.1163 5.6269 5.6285 5.6443 5.6448 6.3944 6.3941 6.4288 6.4286 6.5001 6.5015 6.5174 6.5174 6.4913 6.5183 6.5235 6.5202 6.6137 6.6164 6.6155 6.6255 0.2639 5.6545 2.3140 1.1189 0.6153 0.4500 1.2246 2.4246 10.7762 3.1492 2.6645 2.5477 9.1175 5.1490 1.8357 2.4630 4.1119 0.4088 4.1741 3.7440 0.7559 0.7707 1.6256 4.0277 4.9857 6.4163 16.7832 2.5754 13.9363 7.7911 35.3340 14.2316 5.1094 48.9153 0.0400 58.3306 1.5938 6.7784 31.3066 3.8792 54.8081 15.2284 5.2983 23.0774 41.6946 37.9431 38.5355 52.2849 16.7501 105.9943 101.1410 2.9371 5.2621 163.5862 207.8002 260.5187 217.8040 339.1682 217.9405 1.3244 0.6094 203.1966 89.3548 381.4610 445.8846 4.5275 1.8601 0.4546 0.7081 679.5865 682.9248 337.1604 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Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 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oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Temephos CONF513 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3290.6000838934 47 47 47 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 -0.0541965381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.037851 0.000000 7.028957 8.810081 0.000000 7.044161 1.938611 9.537514 0.000000 7.046722 9.413877 1.938219 10.365086 0.000000 5.966111 3.028756 8.723256 1.634681 9.661504 0.000000 5.959737 9.493945 3.027365 10.344749 1.636785 9.543761 0.000000 8.362817 3.056002 10.232507 1.601029 11.271058 2.462268 11.405195 0.000000 7.410260 2.954096 10.863938 1.596800 11.565992 2.581851 11.383743 2.485113 0.000000 8.357271 10.980937 3.055564 11.962000 1.600410 11.253791 2.463378 12.850187 13.163921 0.000000 7.434099 8.878210 2.956259 10.085998 1.596060 9.624053 2.582249 11.038535 11.272995 2.483823 0.000000 1.796884 5.435874 7.009136 5.283183 7.374904 4.171403 6.632533 6.569377 5.742333 8.853373 7.613238 0.000000 1.795443 7.320354 5.435260 7.662890 5.281926 6.650216 4.165413 8.928445 8.321490 6.565531 5.740401 2.801198 0.000000 4.569443 3.456396 7.961620 2.674905 8.747987 1.397838 8.456557 3.817321 3.382738 10.331605 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AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0292,3.5644,.1206;4.1503,-1.9434,1.6079;-4.057,-1.8916,-1.5946;5.271,-1.1396,.2455;-5.0882,-1.2762,-.0732;4.4856,-.2703,-.8944;-4.9698,.3225,.2573;6.1354,-2.0889,-.7111;6.3878,-.1705,.8484;-6.6827,-1.4099,-.1079;-4.7215,-2.0345,1.2825;1.3298,2.3558,-.1558;-1.4478,2.544,.1545;3.4372,.6096,-.6104;-3.7704,1.0354,.2215;1.1316,1.2014,-.9215;-1.5841,1.5087,1.0867;2.5947,2.6273,.3759;-2.4873,2.8204,-.7368;2.1848,.3185,-1.1365;-2.7432,.7424,1.1158;3.657,1.7578,.1409;-3.659,2.0665,-.6999;5.5111,-3.0979,-1.5507;7.3137,.5691,-.0017;-7.4815,-.7995,-1.1577;-5.343,-1.6891,2.5566;.1581,.9795,-1.3411;-.7828,1.2931,1.7833;2.7573,3.5125,.9806;-2.3825,3.6125,-1.4688;2.0443,-.5869,-1.7145;-2.8551,-.0646,1.8296;4.6391,1.9631,.5494;-4.4734,2.2614,-1.387;4.8466,-2.6233,-2.2749;4.9605,-3.812,-.9353;6.3288,-3.6001,-2.0636;6.7717,1.0927,-.7909;7.8045,1.2847,.6549;8.0452,-.1166,-.4306;-7.1963,-1.2041,-2.1307;-8.513,-1.0625,-.9319;-7.3567,.2846,-1.1411;-4.7805,-2.2341,3.3119;-5.2709,-.6151,2.7358;-6.3857,-2.0081,2.5555; 0.2387615 0.0509596 0.0456750 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= 754 RedAO= T EigKep= 1.04D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.03D-07 NBFU= 752 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= 750 750 750 750 750 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.99165121534 -2950.99165122 1 2.943885777273e+03 -1.355514148937e+04 4.369717036171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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. PT1516.700S 2024-01-15T22:57:12.000 -88.86123 -88.81735 -88.81605 -77.21422 -77.21280 -19.17801 -19.17608 -19.16960 -19.16936 -19.16874 -19.16834 -10.25381 -10.24898 -10.22854 -10.22784 -10.22756 -10.22741 -10.21687 -10.21622 -10.19166 -10.19133 -10.18888 -10.18879 -10.18774 -10.18758 -10.18702 -10.18578 -7.94724 -7.90533 -7.90403 -6.69435 -6.69295 -5.91127 -5.90731 -5.90109 -5.86990 -5.86860 -5.86192 -5.86174 -5.86062 -5.86043 -4.85698 -4.85635 -4.85556 -4.85498 -4.85436 -4.85297 -1.11458 -1.11316 -1.06336 -1.06145 -1.05018 -1.04927 -0.88414 -0.87286 -0.81013 -0.78085 -0.77061 -0.76788 -0.76520 -0.75217 -0.71438 -0.71263 -0.70447 -0.70171 -0.70004 -0.64676 -0.63504 -0.63005 -0.61877 -0.58289 -0.57759 -0.55090 -0.54952 -0.53128 -0.53041 -0.51215 -0.49614 -0.49271 -0.49205 -0.48707 -0.47461 -0.47157 -0.47014 -0.46472 -0.46394 -0.46216 -0.45884 -0.45101 -0.44968 -0.44591 -0.43824 -0.43690 -0.42969 -0.40381 -0.40323 -0.39634 -0.39313 -0.38062 -0.37752 -0.37087 -0.36498 -0.36401 -0.35767 -0.35570 -0.34894 -0.34758 -0.33718 -0.33535 -0.33524 -0.32532 -0.32462 -0.29387 -0.27579 -0.27139 -0.26607 -0.25860 -0.25731 -0.25620 -0.25554 -0.22005 -0.03893 -0.03599 -0.02806 -0.02157 -0.00358 0.00150 0.00789 0.01115 0.01357 0.01495 0.01696 0.01855 0.02637 0.02917 0.03233 0.03383 0.03406 0.03762 0.04001 0.04104 0.04479 0.04610 0.04773 0.04896 0.05180 0.05437 0.05921 0.06080 0.06232 0.06636 0.06891 0.07155 0.07456 0.07693 0.07978 0.08083 0.08527 0.08576 0.08891 0.09364 0.09470 0.09701 0.09954 0.10187 0.10427 0.10598 0.10718 0.10848 0.11420 0.11530 0.11764 0.11848 0.12550 0.12652 0.12736 0.12958 0.13288 0.13452 0.13538 0.13606 0.13887 0.14311 0.14542 0.14810 0.14864 0.15152 0.15408 0.15777 0.16038 0.16325 0.16762 0.17150 0.17163 0.17366 0.17594 0.17865 0.18103 0.18372 0.18746 0.19040 0.19403 0.19767 0.20220 0.20405 0.20505 0.20892 0.20976 0.21097 0.21247 0.21544 0.21614 0.21751 0.21869 0.22309 0.22638 0.22700 0.22868 0.23035 0.23274 0.23594 0.23799 0.24006 0.24149 0.24293 0.24675 0.24905 0.25164 0.25357 0.25464 0.26056 0.26281 0.26745 0.27039 0.27460 0.27632 0.27773 0.28120 0.28357 0.28610 0.28895 0.29234 0.29585 0.29854 0.29929 0.30175 0.30467 0.30940 0.31183 0.31394 0.31583 0.31880 0.32088 0.32209 0.32348 0.32537 0.32831 0.33295 0.33434 0.33747 0.33883 0.34435 0.34567 0.34826 0.35265 0.35370 0.35550 0.36206 0.36293 0.36607 0.37002 0.37601 0.37779 0.38106 0.38264 0.38492 0.39123 0.39500 0.39805 0.40144 0.40794 0.41212 0.41401 0.41700 0.42389 0.43259 0.44061 0.44914 0.45204 0.46100 0.46129 0.46321 0.47401 0.47614 0.48613 0.49452 0.50223 0.50343 0.51300 0.51824 0.52266 0.52407 0.53465 0.53668 0.54649 0.54964 0.55400 0.55556 0.55956 0.56439 0.56627 0.57720 0.58538 0.58830 0.59114 0.59335 0.59628 0.60222 0.60928 0.61118 0.61431 0.61607 0.62127 0.63626 0.63957 0.64699 0.65158 0.65533 0.65949 0.66293 0.66765 0.67073 0.67297 0.67447 0.68264 0.68316 0.68610 0.68882 0.69587 0.70238 0.70637 0.71099 0.71396 0.71888 0.72316 0.72425 0.72609 0.73638 0.74191 0.74443 0.74803 0.75587 0.76205 0.77702 0.77945 0.78317 0.79247 0.79396 0.80341 0.81207 0.81989 0.83447 0.83837 0.83962 0.84661 0.84883 0.85082 0.85541 0.85914 0.86472 0.86624 0.86940 0.87401 0.87524 0.87945 0.88399 0.89225 0.89537 0.91242 0.91658 0.92142 0.92467 0.92951 0.93699 0.94330 0.94798 0.95116 0.95910 0.96944 0.97237 0.97332 0.98185 0.98287 0.98736 0.99568 1.00003 1.00294 1.01060 1.01548 1.01828 1.02614 1.03052 1.03627 1.03890 1.04155 1.05403 1.06032 1.06472 1.07714 1.07855 1.08481 1.10325 1.10862 1.11310 1.11983 1.12118 1.12218 1.12928 1.13584 1.15297 1.15621 1.16373 1.16589 1.19801 1.20140 1.21169 1.21445 1.21891 1.24061 1.24393 1.25306 1.25640 1.25953 1.26961 1.27061 1.27386 1.29866 1.30739 1.31129 1.31662 1.32352 1.33222 1.36879 1.37129 1.38051 1.38730 1.41991 1.42218 1.45353 1.45509 1.45741 1.45926 1.48545 1.48739 1.50276 1.50746 1.51696 1.52338 1.53079 1.53890 1.54007 1.54199 1.55865 1.56152 1.56730 1.56977 1.57222 1.57324 1.58044 1.58315 1.58755 1.59037 1.59453 1.59798 1.61076 1.61400 1.62115 1.62320 1.63857 1.64423 1.65519 1.66018 1.67305 1.67631 1.68761 1.69094 1.69164 1.69422 1.69906 1.70111 1.70422 1.71599 1.72647 1.73226 1.73513 1.73739 1.74757 1.75184 1.76126 1.76721 1.77841 1.78097 1.79109 1.79794 1.80808 1.81093 1.81337 1.81718 1.83471 1.85471 1.86227 1.87392 1.87974 1.90994 1.91057 1.91356 1.91463 1.91867 1.92285 1.92667 1.93360 1.94061 1.95076 1.95340 1.95872 1.96782 1.97681 1.98700 1.98868 2.00068 2.01172 2.01416 2.02044 2.02967 2.04838 2.05102 2.06006 2.07101 2.07595 2.08889 2.09669 2.10525 2.11219 2.13857 2.14504 2.14989 2.15620 2.15658 2.17431 2.17696 2.18603 2.20551 2.20942 2.22668 2.23768 2.26081 2.26808 2.32352 2.32697 2.35621 2.37225 2.40523 2.41091 2.42376 2.43504 2.43604 2.43859 2.44790 2.45003 2.49250 2.49579 2.49846 2.49976 2.51174 2.51406 2.51709 2.51807 2.54384 2.54526 2.57087 2.57329 2.61835 2.62186 2.63265 2.64072 2.64471 2.64935 2.65313 2.66916 2.67493 2.67979 2.68933 2.69299 2.70237 2.71125 2.72532 2.73371 2.74135 2.74697 2.76352 2.76716 2.76977 2.77850 2.78156 2.79669 2.80565 2.80946 2.81475 2.81877 2.82890 2.84599 2.85217 2.85561 2.87943 2.88685 2.89574 2.91459 2.92791 2.93628 2.94216 2.94470 2.94526 2.95062 2.95624 2.96414 2.97348 2.98658 3.00055 3.00954 3.03085 3.03939 3.04836 3.05091 3.07084 3.07294 3.09013 3.09196 3.10146 3.10308 3.10561 3.11814 3.17041 3.17506 3.20202 3.21691 3.21995 3.25530 3.28486 3.28706 3.34615 3.35860 3.41112 3.41446 3.41990 3.42116 3.43753 3.44736 3.50380 3.51035 3.60712 3.61945 3.63457 3.63837 3.78320 3.78476 3.79035 3.79095 3.80560 3.80660 3.81030 3.81214 3.81639 3.81696 3.96981 3.97193 3.99102 3.99948 4.01062 4.01177 4.14025 4.14251 4.14685 4.14872 4.16471 4.17667 4.83599 4.83938 5.01208 5.01262 5.02934 5.02989 5.04619 5.04771 5.09291 5.09353 5.09450 5.09923 5.22274 5.22356 5.43750 5.43862 5.46678 5.46817 5.64717 5.65047 7.22514 7.22687 7.98532 7.99121 8.02811 13.93900 13.94534 13.96120 13.96510 14.02827 14.02993 17.36040 17.36503 17.38218 17.38845 17.40548 17.49111 17.49274 17.55927 17.59186 23.56554 23.59025 23.90117 23.90179 23.91447 23.91623 23.92133 23.92705 23.95562 23.96069 24.03986 24.04233 24.09247 24.09729 24.17791 24.18035 49.88106 49.88417 49.89013 49.89111 49.92958 49.93292 163.33939 163.34075 189.18471 189.19136 189.20839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.195937 -0.169289 -0.173857 0.053486 0.101782 -0.205958 -0.195901 -0.235817 -0.113019 -0.233923 -0.109562 0.343769 1.207159 -0.454768 -0.455812 0.031638 -0.573698 -0.397772 -0.333909 -0.458013 0.179529 0.399591 -0.450204 -0.260047 -0.391341 -0.269718 -0.398754 0.196342 0.183180 0.174256 0.178720 0.168583 0.187087 0.184438 0.171172 0.194148 0.196975 0.187301 0.195243 0.189199 0.193884 0.196944 0.187996 0.193433 0.190414 0.197012 0.194016 -0.00000 -1.9923 3.3173 -1.7304 4.2389 -128.9237 -202.7814 -191.0544 -0.0560 -29.1820 2.7378 45.3295 -28.5282 -16.8013 -0.0560 -29.1820 2.7378 -117.7898 -45.6224 17.1956 70.0094 79.2248 -104.8808 -69.4506 -25.2265 -21.6060 110.5824 -18425.3981 -4521.2269 -1473.9167 499.5507 -486.6329 -209.7834 46.2316 -297.7622 -24.6718 -4505.1920 -3963.0970 -959.0701 129.8065 -165.7954 28.6657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Temephos CONF513 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2950.9916512 RMSD=3.101e-09 Dipole=0.6018878,-1.2351534,-0.9451886 Quadrupole=40.322095,-20.7222967,-19.5997983,-2.8387475,10.5963478,-2.3760239 PG=C01 [X(C16H20O6P2S3)] 0 -0.0104800055 -3.4576959101 -0.285681014 0 -3.625119529 1.8915134106 2.5164040722 0 3.7692789189 2.127323462 -2.2674010187 0 -5.0141727176 1.2268041059 1.3387338653 0 5.0708133315 1.3642917647 -1.0506500314 0 -4.4931068999 0.4699385504 -0.0132377703 0 4.9854554993 -0.2585806413 -0.8555520495 0 -6.0314475352 2.266868026 0.6703691334 0 -6.0086356149 0.2069968156 2.060403444 0 6.6284440695 1.4961810621 -1.3937280485 0 5.0006593105 1.9885041575 0.4166070147 0 -1.3127905067 -2.2242989404 -0.1783964676 0 1.4656474211 -2.4496407028 -0.4544648394 0 -3.4289398306 -0.4362519915 -0.0310837327 0 3.7875727759 -0.961228792 -0.7156174227 0 -1.2465233653 -1.0016162436 -0.8557491945 0 1.8093563543 -1.5100631358 0.5245853233 0 -2.4509762529 -2.5425919198 0.5697439577 0 2.2987193475 -2.6412354999 -1.5592837879 0 -2.3013984953 -0.0990682493 -0.7693856535 0 2.9675696806 -0.7534938427 0.3912733375 0 -3.5191576999 -1.6513634398 0.6372154419 0 3.4705624225 -1.8977688062 -1.6887414572 0 -5.5659286443 3.3508036665 -0.1789246056 0 -7.1025212118 -0.4440190412 1.3487228916 0 7.1864983185 0.9882968553 -2.6360499749 0 5.8573035559 1.5193894668 1.5005303873 0 -0.3723528519 -0.7429134154 -1.4404069274 0 1.1692001702 -1.3607304388 1.3858349502 0 -2.5087087925 -3.4817563508 1.1084193539 0 2.0314761709 -3.3582427589 -2.3264741985 0 -2.2595734008 0.8577457829 -1.2757187465 0 3.2384641486 -0.0198401956 1.1407254213 0 -4.4036587927 -1.8924950976 1.2143409175 0 4.1259362919 -2.0273757409 -2.5412904305 0 -5.0710983945 2.9468440461 -1.0638781176 0 -4.8872683835 4.0002883313 0.3773308601 0 -6.4585666005 3.9027140298 -0.4663861943 0 -6.7418497067 -0.8901070874 0.4205332555 0 -7.467482145 -1.2185955096 2.0202930943 0 -7.8897201199 0.2821607109 1.1430529257 0 6.7209785851 1.4861372716 -3.4887707543 0 8.2479117777 1.2251523589 -2.5993911098 0 7.043335885 -0.0919863382 -2.6970937832 0 5.4701053923 1.9901499612 2.4019091333 0 5.7986291316 0.4333433032 1.5884199159 0 6.8854476165 1.8340961402 1.31910074 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0105,-3.4577,-.2857;-3.6251,1.8915,2.5164;3.7693,2.1273,-2.2674;-5.0142,1.2268,1.3387;5.0708,1.3643,-1.0507;-4.4931,.4699,-.0132;4.9855,-.2586,-.8556;-6.0314,2.2669,.6704;-6.0086,.207,2.0604;6.6284,1.4962,-1.3937;5.0007,1.9885,.4166;-1.3128,-2.2243,-.1784;1.4656,-2.4496,-.4545;-3.4289,-.4363,-.0311;3.7876,-.9612,-.7156;-1.2465,-1.0016,-.8557;1.8094,-1.5101,.5246;-2.451,-2.5426,.5697;2.2987,-2.6412,-1.5593;-2.3014,-.0991,-.7694;2.9676,-.7535,.3913;-3.5192,-1.6514,.6372;3.4706,-1.8978,-1.6887;-5.5659,3.3508,-.1789;-7.1025,-.444,1.3487;7.1865,.9883,-2.6361;5.8573,1.5194,1.5005;-.3724,-.7429,-1.4404;1.1692,-1.3607,1.3858;-2.5087,-3.4818,1.1084;2.0315,-3.3582,-2.3265;-2.2596,.8577,-1.2757;3.2385,-.0198,1.1407;-4.4037,-1.8925,1.2143;4.1259,-2.0274,-2.5413;-5.0711,2.9468,-1.0639;-4.8873,4.0003,.3773;-6.4586,3.9027,-.4664;-6.7419,-.8901,.4205;-7.4675,-1.2186,2.0203;-7.8897,.2822,1.1431;6.721,1.4861,-3.4888;8.2479,1.2252,-2.5994;7.0433,-.092,-2.6971;5.4701,1.9902,2.4019;5.7986,.4333,1.5884;6.8854,1.8341,1.3191; oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Temephos CONF513 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3290.6000838934 47 47 47 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 -0.0541965381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.037851 0.000000 7.028957 8.810081 0.000000 7.044161 1.938611 9.537514 0.000000 7.046722 9.413877 1.938219 10.365086 0.000000 5.966111 3.028756 8.723256 1.634681 9.661504 0.000000 5.959737 9.493945 3.027365 10.344749 1.636785 9.543761 0.000000 8.362817 3.056002 10.232507 1.601029 11.271058 2.462268 11.405195 0.000000 7.410260 2.954096 10.863938 1.596800 11.565992 2.581851 11.383743 2.485113 0.000000 8.357271 10.980937 3.055564 11.962000 1.600410 11.253791 2.463378 12.850187 13.163921 0.000000 7.434099 8.878210 2.956259 10.085998 1.596060 9.624053 2.582249 11.038535 11.272995 2.483823 0.000000 1.796884 5.435874 7.009136 5.283183 7.374904 4.171403 6.632533 6.569377 5.742333 8.853373 7.613238 0.000000 1.795443 7.320354 5.435260 7.662890 5.281926 6.650216 4.165413 8.928445 8.321490 6.565531 5.740401 2.801198 0.000000 4.569443 3.456396 7.961620 2.674905 8.747987 1.397838 8.456557 3.817321 3.382738 10.331605 8.782825 2.774329 5.309423 0.000000 4.565348 8.575086 3.456519 9.299386 2.677125 8.432748 1.395786 10.428553 10.248743 3.816968 3.384440 5.281823 2.770362 7.267891 0.000000 2.808043 5.039775 6.077935 4.896611 6.748648 3.662732 6.276118 5.992289 5.713353 8.279102 7.041804 1.399339 3.100593 2.400552 5.036208 0.000000 2.785966 6.713538 4.986689 7.396880 4.623893 6.628024 3.682200 8.704290 8.150339 5.995084 4.736670 3.279042 1.399815 5.376019 2.398471 3.391496 0.000000 2.743208 4.982910 8.279437 4.622734 8.629411 3.685852 7.908773 5.996733 4.737008 10.129303 8.722451 1.398746 4.049393 2.398765 6.562953 2.420195 4.383901 0.000000 2.760629 8.499936 5.040152 8.765764 4.897700 7.628798 3.659349 9.922324 9.498774 5.991005 5.713065 3.888919 1.396905 6.324826 2.398099 3.968886 2.421061 5.205968 0.000000 4.094222 4.063381 6.637318 3.682560 7.521306 2.387282 7.289109 4.645838 4.673862 9.092674 7.686650 2.417275 4.451404 1.389292 6.149942 1.390976 4.534708 2.790421 5.314851 0.000000 4.079186 7.414566 4.001299 8.278132 3.314784 7.571137 2.423092 9.496462 9.180457 4.652877 3.413598 4.561718 2.418255 6.418283 1.393114 4.401728 1.389830 5.709060 2.795640 5.434835 0.000000 4.052825 4.011802 8.708420 3.318290 9.259086 2.423136 8.746236 4.654593 3.417085 10.816912 9.267394 2.421061 5.165007 1.389697 7.462892 2.795708 5.331577 1.392786 6.296995 2.423032 6.553189 0.000000 4.064432 9.076927 4.077431 9.535161 3.689038 8.475457 2.382445 10.639445 10.408714 4.645228 4.677265 5.026751 2.418199 7.244791 1.387290 4.873178 2.794412 6.370335 1.393814 6.115233 2.426691 7.370684 0.000000 8.788064 3.627818 9.643896 2.668163 10.855709 3.078601 11.172161 1.453590 3.885113 12.394277 10.670675 7.012200 9.119437 4.350904 10.313566 6.169191 8.861026 6.707872 9.983116 4.786169 9.486357 5.465989 10.558657 0.000000 7.877219 4.348622 11.742410 2.674500 12.538622 3.082093 12.288710 2.992703 1.458388 14.135941 12.380347 6.246797 8.982623 3.924172 11.096087 6.281984 9.013169 5.162140 10.083035 5.258912 10.120238 3.847651 11.096381 4.369840 0.000000 8.779953 12.010606 3.620866 12.834024 2.670391 11.981695 3.093455 13.685074 14.027782 1.453525 3.885489 9.412691 7.021885 11.022827 4.363646 8.845625 6.719008 10.752916 6.182501 9.730724 5.477032 11.501876 4.799474 13.200125 14.903222 0.000000 7.898912 9.543942 4.350487 10.876616 2.674162 10.513032 3.077730 11.941118 11.951416 2.995318 1.459040 8.261008 6.233927 9.612736 3.917724 7.897587 5.149362 9.294814 6.271904 8.621853 3.840184 9.935644 5.248329 11.690376 13.108588 4.377227 0.000000 2.972270 5.759952 5.106397 5.757595 5.849810 4.526415 5.411353 6.748297 6.702663 7.350298 6.307012 2.161388 2.695041 3.379787 4.228234 1.083017 3.034727 3.405910 3.279083 2.141500 3.809232 3.878682 4.020368 6.732242 7.291348 7.846202 7.250913 0.000000 2.929654 5.902608 5.680939 6.703108 5.346475 6.113140 4.560960 8.094485 7.377949 6.759531 5.180430 3.058243 2.158775 4.899511 3.381062 3.315024 1.083444 3.894673 3.404296 4.275725 2.142900 4.756637 3.877847 8.367137 8.322446 7.609295 5.503323 3.278068 0.000000 2.860986 5.665759 9.070340 5.338627 9.251752 4.562000 8.390980 6.756349 5.173264 10.701783 9.316274 2.160397 4.393561 3.379407 7.023057 3.406195 4.782690 1.084220 5.561877 3.874495 6.160141 2.143217 6.788579 7.595244 5.512595 11.313685 9.754762 4.308340 4.254730 0.000000 2.888652 9.111009 5.754553 9.170473 5.759134 7.910513 4.527418 10.277825 9.828480 6.750375 6.702854 4.133302 2.156418 6.604770 3.380002 4.296743 3.404944 5.398680 1.083559 5.640970 3.879064 6.519696 2.147244 10.360687 10.267896 6.750000 7.285205 3.661073 4.302884 5.694474 0.000000 4.966048 4.160960 6.240378 3.815676 7.351314 2.594788 7.342559 4.472127 5.060499 8.911699 7.540130 3.405806 5.048815 2.142654 6.339587 2.158674 5.040219 3.873585 5.753374 1.083335 5.718215 3.397278 6.371649 4.283723 5.660073 9.544413 8.604012 2.480087 4.874627 4.957566 6.106697 0.000000 4.940559 7.256345 4.062930 8.348613 3.174185 7.832541 2.663475 9.559369 9.295489 4.495969 2.768235 5.226245 3.404621 6.782390 2.152613 5.006487 2.154702 6.249802 3.878773 5.860450 1.083194 6.969996 3.403875 9.519456 10.351771 5.555839 3.058923 4.497008 2.477886 6.709389 4.962179 6.069413 0.000000 4.898973 4.076789 9.750814 3.180916 10.271439 2.663840 9.752415 4.499545 2.774822 11.831840 10.204888 3.406358 6.127322 2.149838 8.466893 3.878974 6.262873 2.156641 7.292152 3.401625 7.503984 1.083310 8.392334 5.548355 3.065942 12.548156 10.817126 4.961920 5.600798 2.475441 7.489776 4.285012 7.868564 0.000000 4.923772 10.050713 4.178965 10.449204 3.823377 9.322850 2.590198 11.485980 11.352425 4.471565 5.063752 5.933110 3.407387 8.118434 2.141084 5.723334 3.877338 7.293817 2.163304 6.940364 3.400664 8.288048 1.083122 11.333042 11.988223 4.297709 5.649203 4.805871 4.960748 7.710650 2.490806 7.120417 4.286612 9.320781 0.000000 8.199609 4.002874 8.959484 2.955389 10.264649 2.751905 10.557103 2.095770 4.259915 11.793749 10.224997 6.453656 8.498381 3.899832 9.688672 5.501003 8.350323 6.298227 9.262088 4.127414 8.968286 5.142543 9.839751 1.091413 4.630904 12.512246 11.315643 5.986175 7.968539 7.253387 9.580962 3.509114 9.094522 5.390265 10.559880 0.000000 8.935557 3.258157 9.243290 2.938131 10.399567 3.573692 10.822599 2.097561 4.298751 11.917166 10.090586 7.199390 9.091370 4.687901 10.053062 6.308293 8.673548 6.984399 9.974905 4.980603 9.181346 5.820690 10.435951 1.091710 5.059922 12.803453 11.084325 6.796072 8.150976 7.884988 10.455982 4.417344 9.097897 5.971546 11.228933 1.794609 0.000000 9.787038 4.579344 10.535867 3.536273 11.819964 3.981498 12.183327 2.037311 4.499492 13.338711 11.651512 8.006387 10.156068 5.309873 11.344753 7.167249 9.931703 7.660047 10.986708 5.778245 10.548360 6.380113 11.564055 1.088137 4.754302 14.120519 12.697624 7.718327 9.450788 8.521255 11.325292 5.249609 10.583083 6.374319 12.308651 1.787667 1.786157 0.000000 7.238963 4.673767 11.261159 2.882581 12.115515 2.663593 11.813421 3.245548 2.104855 13.702214 12.090200 5.622586 8.400046 3.374213 10.590781 5.642689 8.574281 4.600496 9.419024 4.664682 9.710425 3.318464 10.476535 4.441561 1.091153 14.382975 12.872868 6.637413 7.983608 5.010920 9.518875 5.101280 10.044038 2.664967 11.321420 4.440392 5.230421 4.882418 0.000000 8.120220 4.968164 12.483761 3.530330 13.164758 3.979108 12.816699 4.004116 2.040136 14.755361 12.973506 6.612557 9.350973 4.596741 11.585668 6.857042 9.401161 5.387243 10.498379 5.976962 10.571676 4.205884 11.569746 5.415891 1.088197 15.533546 13.613105 7.908450 8.661121 5.526558 10.663146 6.503630 10.808697 3.238937 12.484772 5.710136 6.049262 5.781807 1.787087 0.000000 8.837999 4.760560 12.286907 3.033054 13.189343 3.592944 13.040589 2.759650 2.094197 14.788042 13.023103 7.161325 9.876118 4.668327 11.889485 7.055165 9.882644 6.155310 10.938609 5.918792 10.932451 4.805851 11.909121 4.069914 1.090559 15.558683 13.807215 8.014727 9.209890 6.566853 11.122962 6.154698 11.132282 4.109359 12.778276 4.462702 4.839992 4.212707 1.792722 1.788884 0.000000 8.945044 11.969470 3.258127 12.691959 2.946578 11.784214 3.604153 13.436233 13.945344 2.097109 4.296958 9.448141 7.232971 10.893669 4.720683 8.752303 7.014861 10.808652 6.349370 9.555690 5.844550 11.477285 5.025548 12.860799 14.772136 1.091644 5.063612 7.712316 7.917618 11.445578 6.841811 9.270533 5.985659 12.541610 4.469534 12.127112 12.490760 13.735904 14.218894 15.458906 15.374520 0.000000 9.771559 12.945434 4.580642 13.834439 3.537218 13.022753 3.985732 14.685932 15.033279 2.037095 4.497066 10.448299 8.006493 12.070846 5.312578 9.906719 7.661307 11.777331 7.171030 10.788440 6.382878 12.538496 5.779705 14.184472 15.937676 1.088137 4.755096 8.917707 8.525079 12.312909 7.728264 10.596902 6.374405 13.576690 5.251000 13.517324 13.751189 15.099654 15.436555 16.561612 16.592718 1.786235 0.000000 8.179195 12.038720 3.978620 12.783217 2.953366 11.857839 2.766569 13.705983 13.895220 2.095990 4.265689 8.984177 6.457440 10.811785 3.909197 8.540477 6.307511 10.335360 5.504968 9.541497 5.156304 11.185506 4.128236 13.311181 14.717263 1.091436 4.650081 7.549530 7.265362 10.826543 5.993707 9.458669 5.404730 12.230079 3.504458 12.596087 12.982223 14.256053 14.155845 15.299896 15.423452 1.794754 1.787569 0.000000 8.181625 9.096480 4.971326 10.565658 3.531472 10.363859 3.987822 11.634454 11.621435 3.999077 2.040051 8.392094 6.626183 9.539386 4.610914 8.042146 5.401566 9.308389 6.870114 8.649752 4.222905 9.858074 5.987279 11.415171 12.849331 5.415787 1.088128 7.507819 5.546043 9.760961 7.923830 8.634536 3.257433 10.675976 6.510186 11.137501 10.743126 12.416853 12.702503 13.335023 13.527264 6.043081 5.771866 5.728017 0.000000 7.238659 9.580942 4.674953 10.844750 2.891552 10.415684 2.667023 12.006471 11.818862 3.272831 2.104383 7.794677 5.591038 9.408880 3.361215 7.593895 4.563208 8.828923 5.622316 8.452997 3.294942 9.595413 4.646909 11.865423 12.933171 4.481105 1.091175 6.974123 4.969040 9.196210 6.625252 8.562595 2.638229 10.470728 5.089946 11.467491 11.330412 12.903395 12.664087 13.375542 13.696427 5.266590 4.915659 4.493428 1.786992 0.000000 8.839242 10.578698 4.760198 11.915123 3.021479 11.537225 3.566284 12.940414 13.017464 2.745847 2.095415 9.269529 7.132333 10.647256 4.642278 8.882578 6.130364 10.338556 7.025081 9.617538 4.786048 10.994053 5.885182 12.632547 14.172295 4.055764 1.090430 8.181169 6.548806 10.795964 7.988219 9.556033 4.095044 11.888750 6.117883 12.242377 12.007338 13.620935 13.925945 14.690718 14.857492 4.823251 4.193054 4.456965 1.788860 1.793270 0.000000 C16H20O6P2S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0292,3.5644,.1206;4.1503,-1.9434,1.6079;-4.057,-1.8916,-1.5946;5.271,-1.1396,.2455;-5.0882,-1.2762,-.0732;4.4856,-.2703,-.8944;-4.9698,.3225,.2573;6.1354,-2.0889,-.7111;6.3878,-.1705,.8484;-6.6827,-1.4099,-.1079;-4.7215,-2.0345,1.2825;1.3298,2.3558,-.1558;-1.4478,2.544,.1545;3.4372,.6096,-.6104;-3.7704,1.0354,.2215;1.1316,1.2014,-.9215;-1.5841,1.5087,1.0867;2.5947,2.6273,.3759;-2.4873,2.8204,-.7368;2.1848,.3185,-1.1365;-2.7432,.7424,1.1158;3.657,1.7578,.1409;-3.659,2.0665,-.6999;5.5111,-3.0979,-1.5507;7.3137,.5691,-.0017;-7.4815,-.7995,-1.1577;-5.343,-1.6891,2.5566;.1581,.9795,-1.3411;-.7828,1.2931,1.7833;2.7573,3.5125,.9806;-2.3825,3.6125,-1.4688;2.0443,-.5869,-1.7145;-2.8551,-.0646,1.8296;4.6391,1.9631,.5494;-4.4734,2.2614,-1.387;4.8466,-2.6233,-2.2749;4.9605,-3.812,-.9353;6.3288,-3.6001,-2.0636;6.7717,1.0927,-.7909;7.8045,1.2847,.6549;8.0452,-.1166,-.4306;-7.1963,-1.2041,-2.1307;-8.513,-1.0625,-.9319;-7.3567,.2846,-1.1411;-4.7805,-2.2341,3.3119;-5.2709,-.6151,2.7358;-6.3857,-2.0081,2.5555; 0.2387615 0.0509596 0.0456750 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= 754 RedAO= T EigKep= 1.04D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.03D-07 NBFU= 752 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= 750 750 750 750 750 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.99165121534 -2950.99165122 1 2.943885777273e+03 -1.355514148937e+04 4.369717036171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1705 297.29 0.0754 0.000 121 122 0.69376 -2950.83838862 2 Singlet-A 4.2776 289.84 0.1595 0.000 121 123 0.68370 3 Singlet-A 4.5142 274.66 0.1242 0.000 121 124 0.65193 121 125 -0.17951 4 Singlet-A 4.6956 264.04 0.0886 0.000 121 124 0.17447 121 125 0.64821 5 Singlet-A 5.2181 237.60 0.0424 0.000 114 122 -0.14498 114 123 -0.15595 115 122 -0.15408 116 123 0.24585 116 125 0.10071 117 122 -0.18745 119 122 0.37797 119 123 -0.12177 120 122 -0.30381 120 123 0.13482 121 125 -0.11727 6 Singlet-A 5.2710 235.22 0.0066 0.000 118 122 0.56419 118 123 0.14520 118 124 0.12534 119 122 -0.20645 119 123 -0.17716 120 123 0.13724 7 Singlet-A 5.3235 232.90 0.0014 0.000 119 123 -0.10916 120 123 0.10698 121 126 0.61695 121 127 0.10542 121 130 -0.15456 8 Singlet-A 5.3509 231.71 0.0168 0.000 114 122 0.12211 115 122 0.11604 117 122 -0.18867 117 123 -0.20531 118 122 0.24670 119 122 0.11794 119 123 0.32229 120 122 -0.20133 120 123 -0.29230 121 126 0.17628 9 Singlet-A 5.3584 231.38 0.0057 0.000 119 122 0.33357 119 124 -0.15701 120 122 0.45503 120 123 -0.12996 120 124 -0.32521 121 126 0.10641 10 Singlet-A 5.4034 229.46 0.0064 0.000 118 122 -0.16680 118 123 0.59167 118 125 0.17475 119 123 -0.18924 PT60333.800S 2024-01-15T23:39:29.000 -88.86123 -88.81735 -88.81605 -77.21422 -77.21280 -19.17801 -19.17608 -19.16960 -19.16936 -19.16874 -19.16834 -10.25381 -10.24898 -10.22854 -10.22784 -10.22756 -10.22741 -10.21687 -10.21622 -10.19166 -10.19133 -10.18888 -10.18879 -10.18774 -10.18758 -10.18702 -10.18578 -7.94724 -7.90533 -7.90403 -6.69435 -6.69295 -5.91127 -5.90731 -5.90109 -5.86990 -5.86860 -5.86192 -5.86174 -5.86062 -5.86043 -4.85698 -4.85635 -4.85556 -4.85498 -4.85436 -4.85297 -1.11458 -1.11316 -1.06336 -1.06145 -1.05018 -1.04927 -0.88414 -0.87286 -0.81013 -0.78085 -0.77061 -0.76788 -0.76520 -0.75217 -0.71438 -0.71263 -0.70447 -0.70171 -0.70004 -0.64676 -0.63504 -0.63005 -0.61877 -0.58289 -0.57759 -0.55090 -0.54952 -0.53128 -0.53041 -0.51215 -0.49614 -0.49271 -0.49205 -0.48707 -0.47461 -0.47157 -0.47014 -0.46472 -0.46394 -0.46216 -0.45884 -0.45101 -0.44968 -0.44591 -0.43824 -0.43690 -0.42969 -0.40381 -0.40323 -0.39634 -0.39313 -0.38062 -0.37752 -0.37087 -0.36498 -0.36401 -0.35767 -0.35570 -0.34894 -0.34758 -0.33718 -0.33535 -0.33524 -0.32532 -0.32462 -0.29387 -0.27579 -0.27139 -0.26607 -0.25860 -0.25731 -0.25620 -0.25554 -0.22005 -0.03893 -0.03599 -0.02806 -0.02157 -0.00358 0.00150 0.00789 0.01115 0.01357 0.01495 0.01696 0.01855 0.02637 0.02917 0.03233 0.03383 0.03406 0.03762 0.04001 0.04104 0.04479 0.04610 0.04773 0.04896 0.05180 0.05437 0.05921 0.06080 0.06232 0.06636 0.06891 0.07155 0.07456 0.07693 0.07978 0.08083 0.08527 0.08576 0.08891 0.09364 0.09470 0.09701 0.09954 0.10187 0.10427 0.10598 0.10718 0.10848 0.11420 0.11530 0.11764 0.11848 0.12550 0.12652 0.12736 0.12958 0.13288 0.13452 0.13538 0.13606 0.13887 0.14311 0.14542 0.14810 0.14864 0.15152 0.15408 0.15777 0.16038 0.16325 0.16762 0.17150 0.17163 0.17366 0.17594 0.17865 0.18103 0.18372 0.18746 0.19040 0.19403 0.19767 0.20220 0.20405 0.20505 0.20892 0.20976 0.21097 0.21247 0.21544 0.21614 0.21751 0.21869 0.22309 0.22638 0.22700 0.22868 0.23035 0.23274 0.23594 0.23799 0.24006 0.24149 0.24293 0.24675 0.24905 0.25164 0.25357 0.25464 0.26056 0.26281 0.26745 0.27039 0.27460 0.27632 0.27773 0.28120 0.28357 0.28610 0.28895 0.29234 0.29585 0.29854 0.29929 0.30175 0.30467 0.30940 0.31183 0.31394 0.31583 0.31880 0.32088 0.32209 0.32348 0.32537 0.32831 0.33295 0.33434 0.33747 0.33883 0.34435 0.34567 0.34826 0.35265 0.35370 0.35550 0.36206 0.36293 0.36607 0.37002 0.37601 0.37779 0.38106 0.38264 0.38492 0.39123 0.39500 0.39805 0.40144 0.40794 0.41212 0.41401 0.41700 0.42389 0.43259 0.44061 0.44914 0.45204 0.46100 0.46129 0.46321 0.47401 0.47614 0.48613 0.49452 0.50223 0.50343 0.51300 0.51824 0.52266 0.52407 0.53465 0.53668 0.54649 0.54964 0.55400 0.55556 0.55956 0.56439 0.56627 0.57720 0.58538 0.58830 0.59114 0.59335 0.59628 0.60222 0.60928 0.61118 0.61431 0.61607 0.62127 0.63626 0.63957 0.64699 0.65158 0.65533 0.65949 0.66293 0.66765 0.67073 0.67297 0.67447 0.68264 0.68316 0.68610 0.68882 0.69587 0.70238 0.70637 0.71099 0.71396 0.71888 0.72316 0.72425 0.72609 0.73638 0.74191 0.74443 0.74803 0.75587 0.76205 0.77702 0.77945 0.78317 0.79247 0.79396 0.80341 0.81207 0.81989 0.83447 0.83837 0.83962 0.84661 0.84883 0.85082 0.85541 0.85914 0.86472 0.86624 0.86940 0.87401 0.87524 0.87945 0.88399 0.89225 0.89537 0.91242 0.91658 0.92142 0.92467 0.92951 0.93699 0.94330 0.94798 0.95116 0.95910 0.96944 0.97237 0.97332 0.98185 0.98287 0.98736 0.99568 1.00003 1.00294 1.01060 1.01548 1.01828 1.02614 1.03052 1.03627 1.03890 1.04155 1.05403 1.06032 1.06472 1.07714 1.07855 1.08481 1.10325 1.10862 1.11310 1.11983 1.12118 1.12218 1.12928 1.13584 1.15297 1.15621 1.16373 1.16589 1.19801 1.20140 1.21169 1.21445 1.21891 1.24061 1.24393 1.25306 1.25640 1.25953 1.26961 1.27061 1.27386 1.29866 1.30739 1.31129 1.31662 1.32352 1.33222 1.36879 1.37129 1.38051 1.38730 1.41991 1.42218 1.45353 1.45509 1.45741 1.45926 1.48545 1.48739 1.50276 1.50746 1.51696 1.52338 1.53079 1.53890 1.54007 1.54199 1.55865 1.56152 1.56730 1.56977 1.57222 1.57324 1.58044 1.58315 1.58755 1.59037 1.59453 1.59798 1.61076 1.61400 1.62115 1.62320 1.63857 1.64423 1.65519 1.66018 1.67305 1.67631 1.68761 1.69094 1.69164 1.69422 1.69906 1.70111 1.70422 1.71599 1.72647 1.73226 1.73513 1.73739 1.74757 1.75184 1.76126 1.76721 1.77841 1.78097 1.79109 1.79794 1.80808 1.81093 1.81337 1.81718 1.83471 1.85471 1.86227 1.87392 1.87974 1.90994 1.91057 1.91356 1.91463 1.91867 1.92285 1.92667 1.93360 1.94061 1.95076 1.95340 1.95872 1.96782 1.97681 1.98700 1.98868 2.00068 2.01172 2.01416 2.02044 2.02967 2.04838 2.05102 2.06006 2.07101 2.07595 2.08889 2.09669 2.10525 2.11219 2.13857 2.14504 2.14989 2.15620 2.15658 2.17431 2.17696 2.18603 2.20551 2.20942 2.22668 2.23768 2.26081 2.26808 2.32352 2.32697 2.35621 2.37225 2.40523 2.41091 2.42376 2.43504 2.43604 2.43859 2.44790 2.45003 2.49250 2.49579 2.49846 2.49976 2.51174 2.51406 2.51709 2.51807 2.54384 2.54526 2.57087 2.57329 2.61835 2.62186 2.63265 2.64072 2.64471 2.64935 2.65313 2.66916 2.67493 2.67979 2.68933 2.69299 2.70237 2.71125 2.72532 2.73371 2.74135 2.74697 2.76352 2.76716 2.76977 2.77850 2.78156 2.79669 2.80565 2.80946 2.81475 2.81877 2.82890 2.84599 2.85217 2.85561 2.87943 2.88685 2.89574 2.91459 2.92791 2.93628 2.94216 2.94470 2.94526 2.95062 2.95624 2.96414 2.97348 2.98658 3.00055 3.00954 3.03085 3.03939 3.04836 3.05091 3.07084 3.07294 3.09013 3.09196 3.10146 3.10308 3.10561 3.11814 3.17041 3.17506 3.20202 3.21691 3.21995 3.25530 3.28486 3.28706 3.34615 3.35860 3.41112 3.41446 3.41990 3.42116 3.43753 3.44736 3.50380 3.51035 3.60712 3.61945 3.63457 3.63837 3.78320 3.78476 3.79035 3.79095 3.80560 3.80660 3.81030 3.81214 3.81639 3.81696 3.96981 3.97193 3.99102 3.99948 4.01062 4.01177 4.14025 4.14251 4.14685 4.14872 4.16471 4.17667 4.83599 4.83938 5.01208 5.01262 5.02934 5.02989 5.04619 5.04771 5.09291 5.09353 5.09450 5.09923 5.22274 5.22356 5.43750 5.43862 5.46678 5.46817 5.64717 5.65047 7.22514 7.22687 7.98532 7.99121 8.02811 13.93900 13.94534 13.96120 13.96510 14.02827 14.02993 17.36040 17.36503 17.38218 17.38845 17.40548 17.49111 17.49274 17.55927 17.59186 23.56554 23.59025 23.90117 23.90179 23.91447 23.91623 23.92133 23.92705 23.95562 23.96069 24.03986 24.04233 24.09247 24.09729 24.17791 24.18035 49.88106 49.88417 49.89013 49.89111 49.92958 49.93292 163.33939 163.34075 189.18471 189.19136 189.20839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.195937 -0.169289 -0.173857 0.053486 0.101782 -0.205958 -0.195901 -0.235817 -0.113019 -0.233923 -0.109562 0.343769 1.207159 -0.454768 -0.455812 0.031638 -0.573698 -0.397772 -0.333909 -0.458013 0.179529 0.399591 -0.450204 -0.260047 -0.391341 -0.269718 -0.398754 0.196342 0.183180 0.174256 0.178720 0.168583 0.187087 0.184438 0.171172 0.194148 0.196975 0.187301 0.195243 0.189199 0.193884 0.196944 0.187996 0.193433 0.190414 0.197012 0.194016 -0.00000 -1.9923 3.3173 -1.7304 4.2389 -128.9237 -202.7814 -191.0544 -0.0560 -29.1820 2.7378 45.3295 -28.5282 -16.8013 -0.0560 -29.1820 2.7378 -117.7898 -45.6224 17.1956 70.0094 79.2248 -104.8808 -69.4506 -25.2265 -21.6060 110.5824 -18425.3981 -4521.2269 -1473.9167 499.5507 -486.6329 -209.7834 46.2316 -297.7622 -24.6718 -4505.1920 -3963.0970 -959.0701 129.8065 -165.7954 28.6657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Temephos CONF513 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2950.9916512 RMSD=3.110e-09 PG=C01 [X(C16H20O6P2S3)] 0 -0.0104800055 -3.4576959101 -0.285681014 0 -3.625119529 1.8915134106 2.5164040722 0 3.7692789189 2.127323462 -2.2674010187 0 -5.0141727176 1.2268041059 1.3387338653 0 5.0708133315 1.3642917647 -1.0506500314 0 -4.4931068999 0.4699385504 -0.0132377703 0 4.9854554993 -0.2585806413 -0.8555520495 0 -6.0314475352 2.266868026 0.6703691334 0 -6.0086356149 0.2069968156 2.060403444 0 6.6284440695 1.4961810621 -1.3937280485 0 5.0006593105 1.9885041575 0.4166070147 0 -1.3127905067 -2.2242989404 -0.1783964676 0 1.4656474211 -2.4496407028 -0.4544648394 0 -3.4289398306 -0.4362519915 -0.0310837327 0 3.7875727759 -0.961228792 -0.7156174227 0 -1.2465233653 -1.0016162436 -0.8557491945 0 1.8093563543 -1.5100631358 0.5245853233 0 -2.4509762529 -2.5425919198 0.5697439577 0 2.2987193475 -2.6412354999 -1.5592837879 0 -2.3013984953 -0.0990682493 -0.7693856535 0 2.9675696806 -0.7534938427 0.3912733375 0 -3.5191576999 -1.6513634398 0.6372154419 0 3.4705624225 -1.8977688062 -1.6887414572 0 -5.5659286443 3.3508036665 -0.1789246056 0 -7.1025212118 -0.4440190412 1.3487228916 0 7.1864983185 0.9882968553 -2.6360499749 0 5.8573035559 1.5193894668 1.5005303873 0 -0.3723528519 -0.7429134154 -1.4404069274 0 1.1692001702 -1.3607304388 1.3858349502 0 -2.5087087925 -3.4817563508 1.1084193539 0 2.0314761709 -3.3582427589 -2.3264741985 0 -2.2595734008 0.8577457829 -1.2757187465 0 3.2384641486 -0.0198401956 1.1407254213 0 -4.4036587927 -1.8924950976 1.2143409175 0 4.1259362919 -2.0273757409 -2.5412904305 0 -5.0710983945 2.9468440461 -1.0638781176 0 -4.8872683835 4.0002883313 0.3773308601 0 -6.4585666005 3.9027140298 -0.4663861943 0 -6.7418497067 -0.8901070874 0.4205332555 0 -7.467482145 -1.2185955096 2.0202930943 0 -7.8897201199 0.2821607109 1.1430529257 0 6.7209785851 1.4861372716 -3.4887707543 0 8.2479117777 1.2251523589 -2.5993911098 0 7.043335885 -0.0919863382 -2.6970937832 0 5.4701053923 1.9901499612 2.4019091333 0 5.7986291316 0.4333433032 1.5884199159 0 6.8854476165 1.8340961402 1.31910074 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0105,-3.4577,-.2857;-3.6251,1.8915,2.5164;3.7693,2.1273,-2.2674;-5.0142,1.2268,1.3387;5.0708,1.3643,-1.0507;-4.4931,.4699,-.0132;4.9855,-.2586,-.8556;-6.0314,2.2669,.6704;-6.0086,.207,2.0604;6.6284,1.4962,-1.3937;5.0007,1.9885,.4166;-1.3128,-2.2243,-.1784;1.4656,-2.4496,-.4545;-3.4289,-.4363,-.0311;3.7876,-.9612,-.7156;-1.2465,-1.0016,-.8557;1.8094,-1.5101,.5246;-2.451,-2.5426,.5697;2.2987,-2.6412,-1.5593;-2.3014,-.0991,-.7694;2.9676,-.7535,.3913;-3.5192,-1.6514,.6372;3.4706,-1.8978,-1.6887;-5.5659,3.3508,-.1789;-7.1025,-.444,1.3487;7.1865,.9883,-2.6361;5.8573,1.5194,1.5005;-.3724,-.7429,-1.4404;1.1692,-1.3607,1.3858;-2.5087,-3.4818,1.1084;2.0315,-3.3582,-2.3265;-2.2596,.8577,-1.2757;3.2385,-.0198,1.1407;-4.4037,-1.8925,1.2143;4.1259,-2.0274,-2.5413;-5.0711,2.9468,-1.0639;-4.8873,4.0003,.3773;-6.4586,3.9027,-.4664;-6.7419,-.8901,.4205;-7.4675,-1.2186,2.0203;-7.8897,.2822,1.1431;6.721,1.4861,-3.4888;8.2479,1.2252,-2.5994;7.0433,-.092,-2.6971;5.4701,1.9902,2.4019;5.7986,.4333,1.5884;6.8854,1.8341,1.3191; oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/octanol/CONF513/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Temephos CONF513 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1435 A 1273 A 1273 1856 1435 121 121 3290.6000838934 47 47 47 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 -0.0541965381 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.037851 0.000000 7.028957 8.810081 0.000000 7.044161 1.938611 9.537514 0.000000 7.046722 9.413877 1.938219 10.365086 0.000000 5.966111 3.028756 8.723256 1.634681 9.661504 0.000000 5.959737 9.493945 3.027365 10.344749 1.636785 9.543761 0.000000 8.362817 3.056002 10.232507 1.601029 11.271058 2.462268 11.405195 0.000000 7.410260 2.954096 10.863938 1.596800 11.565992 2.581851 11.383743 2.485113 0.000000 8.357271 10.980937 3.055564 11.962000 1.600410 11.253791 2.463378 12.850187 13.163921 0.000000 7.434099 8.878210 2.956259 10.085998 1.596060 9.624053 2.582249 11.038535 11.272995 2.483823 0.000000 1.796884 5.435874 7.009136 5.283183 7.374904 4.171403 6.632533 6.569377 5.742333 8.853373 7.613238 0.000000 1.795443 7.320354 5.435260 7.662890 5.281926 6.650216 4.165413 8.928445 8.321490 6.565531 5.740401 2.801198 0.000000 4.569443 3.456396 7.961620 2.674905 8.747987 1.397838 8.456557 3.817321 3.382738 10.331605 8.782825 2.774329 5.309423 0.000000 4.565348 8.575086 3.456519 9.299386 2.677125 8.432748 1.395786 10.428553 10.248743 3.816968 3.384440 5.281823 2.770362 7.267891 0.000000 2.808043 5.039775 6.077935 4.896611 6.748648 3.662732 6.276118 5.992289 5.713353 8.279102 7.041804 1.399339 3.100593 2.400552 5.036208 0.000000 2.785966 6.713538 4.986689 7.396880 4.623893 6.628024 3.682200 8.704290 8.150339 5.995084 4.736670 3.279042 1.399815 5.376019 2.398471 3.391496 0.000000 2.743208 4.982910 8.279437 4.622734 8.629411 3.685852 7.908773 5.996733 4.737008 10.129303 8.722451 1.398746 4.049393 2.398765 6.562953 2.420195 4.383901 0.000000 2.760629 8.499936 5.040152 8.765764 4.897700 7.628798 3.659349 9.922324 9.498774 5.991005 5.713065 3.888919 1.396905 6.324826 2.398099 3.968886 2.421061 5.205968 0.000000 4.094222 4.063381 6.637318 3.682560 7.521306 2.387282 7.289109 4.645838 4.673862 9.092674 7.686650 2.417275 4.451404 1.389292 6.149942 1.390976 4.534708 2.790421 5.314851 0.000000 4.079186 7.414566 4.001299 8.278132 3.314784 7.571137 2.423092 9.496462 9.180457 4.652877 3.413598 4.561718 2.418255 6.418283 1.393114 4.401728 1.389830 5.709060 2.795640 5.434835 0.000000 4.052825 4.011802 8.708420 3.318290 9.259086 2.423136 8.746236 4.654593 3.417085 10.816912 9.267394 2.421061 5.165007 1.389697 7.462892 2.795708 5.331577 1.392786 6.296995 2.423032 6.553189 0.000000 4.064432 9.076927 4.077431 9.535161 3.689038 8.475457 2.382445 10.639445 10.408714 4.645228 4.677265 5.026751 2.418199 7.244791 1.387290 4.873178 2.794412 6.370335 1.393814 6.115233 2.426691 7.370684 0.000000 8.788064 3.627818 9.643896 2.668163 10.855709 3.078601 11.172161 1.453590 3.885113 12.394277 10.670675 7.012200 9.119437 4.350904 10.313566 6.169191 8.861026 6.707872 9.983116 4.786169 9.486357 5.465989 10.558657 0.000000 7.877219 4.348622 11.742410 2.674500 12.538622 3.082093 12.288710 2.992703 1.458388 14.135941 12.380347 6.246797 8.982623 3.924172 11.096087 6.281984 9.013169 5.162140 10.083035 5.258912 10.120238 3.847651 11.096381 4.369840 0.000000 8.779953 12.010606 3.620866 12.834024 2.670391 11.981695 3.093455 13.685074 14.027782 1.453525 3.885489 9.412691 7.021885 11.022827 4.363646 8.845625 6.719008 10.752916 6.182501 9.730724 5.477032 11.501876 4.799474 13.200125 14.903222 0.000000 7.898912 9.543942 4.350487 10.876616 2.674162 10.513032 3.077730 11.941118 11.951416 2.995318 1.459040 8.261008 6.233927 9.612736 3.917724 7.897587 5.149362 9.294814 6.271904 8.621853 3.840184 9.935644 5.248329 11.690376 13.108588 4.377227 0.000000 2.972270 5.759952 5.106397 5.757595 5.849810 4.526415 5.411353 6.748297 6.702663 7.350298 6.307012 2.161388 2.695041 3.379787 4.228234 1.083017 3.034727 3.405910 3.279083 2.141500 3.809232 3.878682 4.020368 6.732242 7.291348 7.846202 7.250913 0.000000 2.929654 5.902608 5.680939 6.703108 5.346475 6.113140 4.560960 8.094485 7.377949 6.759531 5.180430 3.058243 2.158775 4.899511 3.381062 3.315024 1.083444 3.894673 3.404296 4.275725 2.142900 4.756637 3.877847 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13.696427 5.266590 4.915659 4.493428 1.786992 0.000000 8.839242 10.578698 4.760198 11.915123 3.021479 11.537225 3.566284 12.940414 13.017464 2.745847 2.095415 9.269529 7.132333 10.647256 4.642278 8.882578 6.130364 10.338556 7.025081 9.617538 4.786048 10.994053 5.885182 12.632547 14.172295 4.055764 1.090430 8.181169 6.548806 10.795964 7.988219 9.556033 4.095044 11.888750 6.117883 12.242377 12.007338 13.620935 13.925945 14.690718 14.857492 4.823251 4.193054 4.456965 1.788860 1.793270 0.000000 C16H20O6P2S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0292,3.5644,.1206;4.1503,-1.9434,1.6079;-4.057,-1.8916,-1.5946;5.271,-1.1396,.2455;-5.0882,-1.2762,-.0732;4.4856,-.2703,-.8944;-4.9698,.3225,.2573;6.1354,-2.0889,-.7111;6.3878,-.1705,.8484;-6.6827,-1.4099,-.1079;-4.7215,-2.0345,1.2825;1.3298,2.3558,-.1558;-1.4478,2.544,.1545;3.4372,.6096,-.6104;-3.7704,1.0354,.2215;1.1316,1.2014,-.9215;-1.5841,1.5087,1.0867;2.5947,2.6273,.3759;-2.4873,2.8204,-.7368;2.1848,.3185,-1.1365;-2.7432,.7424,1.1158;3.657,1.7578,.1409;-3.659,2.0665,-.6999;5.5111,-3.0979,-1.5507;7.3137,.5691,-.0017;-7.4815,-.7995,-1.1577;-5.343,-1.6891,2.5566;.1581,.9795,-1.3411;-.7828,1.2931,1.7833;2.7573,3.5125,.9806;-2.3825,3.6125,-1.4688;2.0443,-.5869,-1.7145;-2.8551,-.0646,1.8296;4.6391,1.9631,.5494;-4.4734,2.2614,-1.387;4.8466,-2.6233,-2.2749;4.9605,-3.812,-.9353;6.3288,-3.6001,-2.0636;6.7717,1.0927,-.7909;7.8045,1.2847,.6549;8.0452,-.1166,-.4306;-7.1963,-1.2041,-2.1307;-8.513,-1.0625,-.9319;-7.3567,.2846,-1.1411;-4.7805,-2.2341,3.3119;-5.2709,-.6151,2.7358;-6.3857,-2.0081,2.5555; 0.2387615 0.0509596 0.0456750 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= 1273 RedAO= T EigKep= 1.08D-06 NBF= 1273 NBsUse= 1269 1.00D-06 EigRej= 9.67D-07 NBFU= 1269 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= 1349 1349 1349 1349 1349 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.99753392875 -2951.14977950553 -0.152245576773 -2951.14535739050 0.004422115026 -2951.15427491349 -0.008917522992 -2951.15436477497 -0.000089861472 -2951.15437368129 -0.000008906321 -2951.15437565661 -0.000001975321 -2951.15437574544 -0.000000088829 -2951.15437576191 -0.000000016478 -2951.15437576282 -0.000000000904 -2951.15437576255 0.000000000273 -2951.15437576324 -0.000000000698 -2951.15437576 12 2.943284827326e+03 -1.355591162196e+04 4.370925394155e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242566945 LenY= 4240506285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.23664 0.24024 0.24100 0.24380 0.24778 0.25210 0.25488 0.25744 0.25998 0.26483 0.26600 0.26786 0.27102 0.27131 0.27528 0.27740 0.27953 0.28170 0.28287 0.28389 0.28859 0.28926 0.29252 0.29460 0.29539 0.29685 0.30013 0.30340 0.30398 0.30644 0.30942 0.31180 0.31599 0.31706 0.31962 0.32180 0.32362 0.32386 0.32594 0.32939 0.33093 0.33362 0.33734 0.33988 0.34107 0.34316 0.34468 0.34711 0.34841 0.35176 0.35403 0.36166 0.36411 0.36766 0.36902 0.37246 0.37427 0.37525 0.38000 0.38205 0.38471 0.38556 0.38889 0.39582 0.39798 0.40076 0.40444 0.40807 0.40844 0.41174 0.41941 0.41984 0.42224 0.42597 0.43005 0.43195 0.43572 0.43767 0.43870 0.44515 0.44608 0.44769 0.45293 0.45510 0.45714 0.46001 0.46502 0.47099 0.47151 0.47233 0.47940 0.48516 0.48684 0.48856 0.49340 0.49603 0.49848 0.50153 0.50358 0.50759 0.51039 0.51187 0.51761 0.51808 0.52140 0.52681 0.52895 0.53366 0.53458 0.53612 0.53917 0.54545 0.54975 0.55405 0.55718 0.55856 0.56220 0.56395 0.56553 0.57355 0.57534 0.57790 0.57837 0.58357 0.58449 0.58644 0.58852 0.59318 0.59589 0.59635 0.60412 0.60721 0.60932 0.61253 0.61385 0.61638 0.61940 0.62082 0.62760 0.62972 0.63370 0.63535 0.63843 0.64336 0.64974 0.65320 0.65686 0.65948 0.66167 0.66333 0.67246 0.67813 0.67910 0.68490 0.68588 0.69026 0.69410 0.69587 0.70023 0.70500 0.70744 0.70828 0.71315 0.71758 0.71918 0.71997 0.72929 0.72970 0.73467 0.73669 0.74109 0.74421 0.75021 0.75387 0.75944 0.76123 0.76297 0.76895 0.77330 0.77922 0.78216 0.78307 0.78695 0.79103 0.79956 0.80536 0.80817 0.81179 0.81413 0.81570 0.82115 0.82235 0.82684 0.83166 0.83525 0.83765 0.83926 0.84036 0.84286 0.84791 0.85216 0.85694 0.86274 0.86726 0.87361 0.87660 0.88115 0.88361 0.88893 0.89736 0.89783 0.90531 0.90822 0.91289 0.92083 0.92361 0.92919 0.93256 0.94024 0.94210 0.94684 0.95206 0.95704 0.95857 0.96064 0.96953 0.97630 0.97897 0.97946 0.98429 0.98557 0.99458 1.00215 1.00635 1.00773 1.00976 1.01205 1.01462 1.02024 1.02246 1.03078 1.03395 1.03741 1.04120 1.04957 1.05382 1.06083 1.06271 1.07022 1.07395 1.07815 1.08251 1.08496 1.09439 1.09589 1.09913 1.10086 1.10923 1.11032 1.11083 1.11439 1.11586 1.11743 1.12155 1.12390 1.12625 1.13083 1.13344 1.13790 1.13948 1.14293 1.14351 1.14481 1.15014 1.15609 1.16054 1.16164 1.16700 1.16808 1.16935 1.17277 1.17468 1.18050 1.18552 1.18706 1.18953 1.19400 1.19809 1.20034 1.20451 1.20916 1.21065 1.21385 1.21857 1.22172 1.22216 1.22409 1.22685 1.23059 1.23380 1.23782 1.24530 1.25009 1.25083 1.25663 1.26345 1.26607 1.27509 1.27915 1.28180 1.28299 1.29363 1.29692 1.29823 1.30113 1.30317 1.30604 1.31000 1.31386 1.31850 1.32119 1.32422 1.32505 1.32763 1.33466 1.34010 1.34288 1.34452 1.34586 1.35545 1.35603 1.35915 1.36188 1.36301 1.36810 1.36974 1.37370 1.38208 1.38468 1.38666 1.38813 1.38989 1.39511 1.39912 1.40209 1.40665 1.41204 1.41496 1.41781 1.42111 1.42471 1.43180 1.43460 1.43901 1.44323 1.44578 1.45484 1.46097 1.46542 1.46821 1.47562 1.48007 1.48185 1.48646 1.48944 1.49258 1.50130 1.50901 1.51728 1.51930 1.52325 1.52900 1.53102 1.54292 1.54548 1.54914 1.55460 1.56064 1.56498 1.56653 1.57949 1.59259 1.60536 1.61151 1.61501 1.63000 1.63138 1.63507 1.63820 1.64199 1.65225 1.66218 1.66509 1.68147 1.68905 1.69333 1.69804 1.70533 1.70998 1.72166 1.72335 1.72948 1.73725 1.74056 1.74248 1.74468 1.75572 1.76128 1.77230 1.77907 1.78875 1.79393 1.79689 1.80823 1.81416 1.82569 1.82824 1.84234 1.84828 1.85426 1.85879 1.86506 1.86962 1.87866 1.88246 1.88516 1.89187 1.89496 1.89762 1.90495 1.90597 1.91499 1.92070 1.92463 1.93258 1.94158 1.95266 1.95569 1.95883 1.96044 1.96489 1.97303 1.97993 1.98569 1.99655 1.99876 1.99988 2.01029 2.01390 2.01894 2.02522 2.02855 2.03192 2.03326 2.03890 2.04545 2.05083 2.05706 2.06052 2.06237 2.07321 2.07498 2.08030 2.09136 2.09405 2.09617 2.10118 2.10323 2.11769 2.12057 2.12473 2.14075 2.15042 2.15152 2.15631 2.16454 2.17540 2.18391 2.19163 2.19620 2.20714 2.21740 2.23024 2.23169 2.23936 2.24497 2.25101 2.25649 2.26791 2.27475 2.27668 2.28179 2.28477 2.29821 2.31186 2.31716 2.32244 2.34923 2.35274 2.35372 2.36418 2.37955 2.38646 2.39683 2.40623 2.41873 2.42789 2.42963 2.43874 2.44490 2.45106 2.45496 2.45946 2.47748 2.48141 2.50960 2.51245 2.51393 2.51950 2.54970 2.56070 2.57298 2.57530 2.58149 2.59132 2.65583 2.66407 2.67236 2.68441 2.69008 2.69316 2.71387 2.71853 2.73558 2.74840 2.75981 2.77488 2.79030 2.79277 2.79746 2.80664 2.80851 2.81015 2.81327 2.81768 2.82141 2.83420 2.84552 2.84835 2.85293 2.85896 2.86094 2.87640 2.88113 2.88859 2.89849 2.90292 2.90501 2.91625 2.92219 2.92754 2.93764 2.93954 2.94235 2.94664 2.94935 2.95331 2.96002 2.96263 2.96580 2.97567 2.98113 2.98420 3.00063 3.00260 3.01033 3.01305 3.02804 3.03228 3.04051 3.04106 3.06080 3.06282 3.06608 3.07063 3.09318 3.09991 3.10147 3.10850 3.11055 3.11300 3.11918 3.13729 3.14724 3.16472 3.18442 3.21118 3.21501 3.22526 3.25160 3.25479 3.25659 3.26535 3.27606 3.27991 3.29196 3.29381 3.29919 3.30684 3.30824 3.31242 3.32156 3.33081 3.33299 3.33606 3.33731 3.34300 3.34576 3.35207 3.35828 3.36156 3.37448 3.37688 3.38073 3.38899 3.39406 3.39938 3.40338 3.41896 3.43567 3.44113 3.45015 3.45637 3.48097 3.49446 3.51113 3.51469 3.51798 3.52916 3.53193 3.53739 3.53807 3.54144 3.54311 3.54770 3.55291 3.56244 3.57068 3.58069 3.58740 3.59205 3.60018 3.60153 3.60509 3.61131 3.61714 3.62016 3.63384 3.63804 3.64256 3.64649 3.65216 3.65316 3.67077 3.68258 3.69312 3.69790 3.70069 3.71051 3.72123 3.72258 3.74642 3.75194 3.75421 3.76566 3.77136 3.77516 3.78590 3.78701 3.79206 3.79616 3.80869 3.81379 3.82295 3.83559 3.84911 3.85119 3.87857 3.88067 3.93178 3.93768 3.94054 3.94296 3.94924 3.95459 3.99336 4.01040 4.07420 4.07807 4.10219 4.10977 4.14812 4.15786 4.17280 4.17682 4.17964 4.18755 4.20512 4.20951 4.22825 4.23412 4.25200 4.25282 4.26077 4.26575 4.26962 4.27320 4.27764 4.28185 4.28410 4.28501 4.28624 4.29030 4.30423 4.30853 4.31186 4.32741 4.33476 4.33901 4.34119 4.34449 4.34882 4.35265 4.35664 4.36422 4.39844 4.39986 4.40463 4.41026 4.42091 4.42157 4.42470 4.42857 4.43438 4.43725 4.43956 4.45250 4.46009 4.46925 4.47728 4.47899 4.50277 4.50490 4.51525 4.51891 4.52340 4.52767 4.53117 4.53944 4.54546 4.55034 4.55233 4.55836 4.57007 4.58558 4.59250 4.60267 4.62042 4.62686 4.70837 4.71171 4.72473 4.72883 4.73659 4.73905 4.75635 4.76053 4.76114 4.76497 4.79479 4.80619 4.82393 4.84807 4.85330 4.85894 4.86275 4.87793 4.88159 4.92327 4.95807 4.97723 4.98562 5.01381 5.01653 5.04618 5.04824 5.08034 5.08536 5.09466 5.10994 5.11050 5.12408 5.12780 5.13800 5.17553 5.18462 5.18897 5.19975 5.22802 5.23111 5.23280 5.23822 5.24462 5.24584 5.25721 5.27294 5.27925 5.29026 5.29280 5.31035 5.31323 5.37582 5.38875 5.39472 5.41160 5.41887 5.42489 5.43126 5.44487 5.45424 5.47910 5.50014 5.50075 5.54685 5.54842 5.55367 5.55416 5.57435 5.57567 5.60017 5.60088 5.63234 5.63321 5.66287 5.66391 5.67670 5.68386 5.71574 5.74681 5.75317 5.75917 5.76401 5.79609 5.79828 5.81563 5.81583 5.82980 5.83091 5.84572 5.84920 5.87679 5.89169 5.91507 5.91750 5.95482 5.95679 5.96964 5.97016 5.99285 5.99494 6.14023 6.16413 6.22038 6.22529 6.29944 6.30169 6.35611 6.35717 6.36951 6.37114 6.42100 6.42272 6.64376 6.65354 6.70166 6.70542 7.08818 7.09620 7.11970 7.13102 7.15381 7.16456 7.17462 7.19123 7.21015 7.22949 7.26844 7.27022 7.27491 7.27692 7.28090 7.29193 7.30531 7.31904 7.32580 7.32868 7.33271 7.33825 7.34385 7.34593 7.34885 7.35780 7.36786 7.39432 7.43807 7.44734 7.45765 7.46893 7.48185 7.49238 7.55666 7.56462 7.57802 7.59481 7.62097 7.62538 7.66534 7.68542 7.76047 7.85514 7.85826 7.88686 7.89504 7.90357 7.91009 7.91124 7.91830 7.92395 7.92878 7.93360 7.93776 7.93851 7.94016 7.94363 7.95305 7.97032 8.00950 8.01090 8.10948 8.11048 8.12647 8.12725 8.15681 8.16393 8.20997 8.21294 8.24962 8.25074 8.26538 8.27866 8.28210 8.28824 8.30940 8.43501 8.45457 8.46026 8.59583 8.62507 8.72513 9.37082 9.37829 14.22347 14.22449 14.25407 14.25668 14.28606 14.28739 14.37092 14.37179 14.38391 14.38534 14.40716 14.40803 14.42627 14.42656 14.43419 14.43536 14.44908 14.45065 14.46721 14.46832 14.47814 14.47989 14.60295 14.60571 14.68468 14.68629 14.77545 14.77710 14.80406 14.80465 14.87390 14.87569 14.89545 14.89601 15.01977 15.02066 17.50609 17.50933 17.52807 17.53353 17.71806 17.81171 17.81286 17.95812 18.04299 23.91128 23.94172 24.25583 24.25711 24.26426 24.26498 24.93978 24.94725 24.95159 24.95915 25.35687 25.35938 25.40909 25.41070 25.79396 25.79705 50.12893 50.12950 50.14265 50.14343 50.21431 50.21562 164.34274 164.34425 189.39110 189.39674 189.72679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.535043 -0.662642 -0.670615 1.041038 1.096580 -0.739175 -0.740205 -0.557379 -0.478167 -0.555688 -0.474439 0.658556 1.129875 0.846090 0.698074 -0.392977 -0.202728 -0.420746 -0.616223 -0.245211 -0.396130 -0.322994 -0.478577 -0.090384 -0.150971 -0.086765 -0.172077 0.183273 0.160567 0.156459 0.158869 0.160868 0.179898 0.177504 0.161910 0.185107 0.180435 0.166858 0.207419 0.170048 0.178846 0.180726 0.167373 0.183267 0.171382 0.208253 0.179861 -0.00000 -1.8844 3.1140 -1.5704 3.9641 -125.9128 -201.8848 -190.1437 0.2167 -29.5521 2.4520 46.7343 -29.2377 -17.4966 0.2167 -29.5521 2.4520 -106.5676 -49.3732 16.9094 65.1788 71.2819 -96.4887 -65.0340 -25.0652 -19.8995 109.3244 -18189.9318 -4512.3022 -1475.6402 483.4498 -501.7575 -196.1618 41.1001 -290.9808 -24.7827 -4468.4236 -3942.4632 -958.8553 125.9301 -167.2461 30.0053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2024-01-16T00:00:00.000 0 Single Point Temephos CONF513octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2951.1543758 RMSD=3.176e-09 Dipole=0.5747294,-1.1615429,-0.8676743 Quadrupole=41.4218204,-21.2916967,-20.1301237,-2.630047,10.5656955,-2.2080633 PG=C01 [X(C16H20O6P2S3)] 0 -0.0104800055 -3.4576959101 -0.285681014 0 -3.625119529 1.8915134106 2.5164040722 0 3.7692789189 2.127323462 -2.2674010187 0 -5.0141727176 1.2268041059 1.3387338653 0 5.0708133315 1.3642917647 -1.0506500314 0 -4.4931068999 0.4699385504 -0.0132377703 0 4.9854554993 -0.2585806413 -0.8555520495 0 -6.0314475352 2.266868026 0.6703691334 0 -6.0086356149 0.2069968156 2.060403444 0 6.6284440695 1.4961810621 -1.3937280485 0 5.0006593105 1.9885041575 0.4166070147 0 -1.3127905067 -2.2242989404 -0.1783964676 0 1.4656474211 -2.4496407028 -0.4544648394 0 -3.4289398306 -0.4362519915 -0.0310837327 0 3.7875727759 -0.961228792 -0.7156174227 0 -1.2465233653 -1.0016162436 -0.8557491945 0 1.8093563543 -1.5100631358 0.5245853233 0 -2.4509762529 -2.5425919198 0.5697439577 0 2.2987193475 -2.6412354999 -1.5592837879 0 -2.3013984953 -0.0990682493 -0.7693856535 0 2.9675696806 -0.7534938427 0.3912733375 0 -3.5191576999 -1.6513634398 0.6372154419 0 3.4705624225 -1.8977688062 -1.6887414572 0 -5.5659286443 3.3508036665 -0.1789246056 0 -7.1025212118 -0.4440190412 1.3487228916 0 7.1864983185 0.9882968553 -2.6360499749 0 5.8573035559 1.5193894668 1.5005303873 0 -0.3723528519 -0.7429134154 -1.4404069274 0 1.1692001702 -1.3607304388 1.3858349502 0 -2.5087087925 -3.4817563508 1.1084193539 0 2.0314761709 -3.3582427589 -2.3264741985 0 -2.2595734008 0.8577457829 -1.2757187465 0 3.2384641486 -0.0198401956 1.1407254213 0 -4.4036587927 -1.8924950976 1.2143409175 0 4.1259362919 -2.0273757409 -2.5412904305 0 -5.0710983945 2.9468440461 -1.0638781176 0 -4.8872683835 4.0002883313 0.3773308601 0 -6.4585666005 3.9027140298 -0.4663861943 0 -6.7418497067 -0.8901070874 0.4205332555 0 -7.467482145 -1.2185955096 2.0202930943 0 -7.8897201199 0.2821607109 1.1430529257 0 6.7209785851 1.4861372716 -3.4887707543 0 8.2479117777 1.2251523589 -2.5993911098 0 7.043335885 -0.0919863382 -2.6970937832 0 5.4701053923 1.9901499612 2.4019091333 0 5.7986291316 0.4333433032 1.5884199159 0 6.8854476165 1.8340961402 1.31910074