Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.02 7-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 59 60 315 (5D, 7F) def2SVP 105 105 C1[X(C10H23BO2P)] C1[X(C10H23BO2P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 193.89056099999993 0 2 AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.685,-.0948,.1315;-1.2978,.0899,1.9468;1.5404,2.0324,1.0925;1.9779,1.7644,-.1287;1.7799,1.363,1.935;.8264,2.8391,1.2839;1.6961,2.3687,-.9974;2.844,.5922,-.4693;3.3642,.0033,.6063;3.0262,.1949,-1.6068;4.1701,-1.1554,.3631;5.0067,-.9181,-.3221;4.5469,-1.4654,1.3447;3.5633,-1.9663,-.0916;-1.7835,1.0438,2.5228;-.4998,-.6818,2.4449;-1.9846,1.493,-.7563;-2.2189,1.2529,-1.8042;-1.0178,2.0144,-.7565;-3.0706,2.3688,-.1297;-3.1532,3.3147,-.6863;-4.0587,1.8861,-.1619;-2.8309,2.6065,.9192;-3.2344,-1.0649,-.2662;-3.4039,-1.0412,-1.3561;-4.0605,-.5187,.2134;-3.1775,-2.5015,.2581;-4.1542,-3.0054,.128;-2.4135,-3.0986,-.2723;-2.9253,-2.5118,1.3344;-.3939,-.913,-.8961;.2355,-.113,-1.3081;-.8996,-1.3815,-1.7608;.4913,-1.9184,-.1611;1.2268,-2.3449,-.8633;1.0396,-1.4333,.6507;-.0873,-2.746,.2695; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=PEt3_COOMe_add1.log chk=PEt3_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 31 11 12 12 1 1 1 12 16 16 12 1 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 30.9737634 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 3 0 0 1 1 1 0 0 0 0 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 1 2 2 3 3 3 4 4 8 8 9 11 11 11 14 17 17 17 20 20 20 24 24 24 27 27 27 31 31 31 34 34 34 2 17 24 31 15 16 4 5 6 7 8 9 10 11 12 13 14 35 18 19 20 21 22 23 25 26 27 28 29 30 32 33 34 35 36 37 1.8653 1.8437 1.8708 1.8418 1.2155 1.2167 1.3247 1.1023 1.0942 1.0951 1.4967 1.3321 1.2186 1.4323 1.1071 1.0961 1.1102 2.4896 1.1002 1.0985 1.5295 1.1006 1.1002 1.1019 1.1033 1.1003 1.5303 1.1067 1.1052 1.1056 1.0981 1.1058 1.5279 1.1027 1.0932 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 17 17 24 1 1 15 4 4 5 3 3 7 4 4 9 8 9 9 9 12 12 13 11 1 1 1 18 18 19 17 17 17 21 21 22 1 1 1 25 25 26 24 24 24 28 28 29 1 1 1 32 32 33 31 31 31 35 35 36 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 11 11 11 11 11 11 14 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 35 17 24 31 24 31 31 15 16 16 5 6 6 7 8 8 9 10 10 11 12 13 14 13 14 14 35 18 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 34 114.6504 115.4746 116.1975 102.0986 103.1712 103.3934 117.1244 118.1447 124.459 120.6588 121.7319 117.1187 122.3206 124.0145 113.6155 112.8556 123.6634 123.4529 116.1204 110.9115 105.6718 110.6649 110.8005 108.4232 110.3724 138.6773 107.7732 105.4133 114.284 106.9142 111.3454 110.6851 109.7678 111.9908 111.0443 107.1513 108.1988 108.5382 109.0283 105.7718 112.5289 107.733 111.3638 110.158 110.7541 111.6229 110.5321 107.9193 108.1477 107.7291 106.702 107.6908 115.47 106.1068 109.137 111.2409 109.5491 110.8451 112.2972 108.0558 108.0432 107.9156 111.7025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 24 24 31 31 2 2 2 24 24 24 31 31 31 2 2 2 17 17 17 31 31 31 2 2 2 17 17 17 24 24 24 5 5 6 6 3 3 7 7 4 10 8 8 8 9 12 13 11 1 1 1 18 18 18 19 19 19 1 1 1 25 25 25 26 26 26 1 1 1 32 32 32 33 33 33 31 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 8 8 9 9 9 11 11 11 14 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 34 34 34 2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 4 4 4 4 8 8 8 8 9 9 11 11 11 14 14 14 35 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 27 34 34 34 34 34 34 34 34 34 35 35 35 15 16 15 16 15 16 18 19 20 18 19 20 18 19 20 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 7 8 7 8 9 10 9 10 11 11 12 13 14 35 35 35 34 21 22 23 21 22 23 21 22 23 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 14 14 14 29.6822 -144.5982 -88.6173 97.1023 150.0262 -24.2542 -178.9544 67.1361 -54.6241 -53.3381 -167.2476 70.9922 53.7271 -60.1823 178.0574 175.6087 60.0014 -60.3189 50.5358 -65.0714 174.6082 -56.3577 -171.9649 67.7147 -93.1412 153.2974 28.3278 33.1951 -80.3663 154.6641 139.2762 25.7149 -99.2548 175.4059 -1.8755 3.6738 -173.6075 -13.2929 164.8366 169.2143 -12.6561 177.9931 -0.141 57.017 177.1515 -63.3606 1.92 -119.9311 118.5371 -41.9208 177.211 -63.9019 57.6161 -60.3863 58.5007 -179.9813 58.3934 177.2805 -61.2015 172.4402 -67.2852 52.5988 -64.7893 55.4853 175.3693 54.6822 174.9568 -65.1592 -179.8563 -60.7035 60.0872 -59.7079 59.445 -179.7644 57.0319 176.1847 -63.0246 122.388 1.5293 -114.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 329 A 315 A 523 329 1063.5754102457 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 33 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00179 0.00263 0.00264 0.00300 0.00377 0.00389 0.00440 0.00623 0.00662 0.00916 0.00995 0.01908 0.02195 0.03064 0.03409 0.03435 0.03500 0.03698 0.03871 0.04476 0.04680 0.04795 0.04836 0.04998 0.05121 0.05407 0.05449 0.05475 0.05563 0.05583 0.06495 0.07004 0.07293 0.07389 0.08481 0.08765 0.08882 0.09137 0.10761 0.11167 0.11501 0.12007 0.12433 0.12596 0.13063 0.14139 0.15122 0.15355 0.15796 0.15893 0.15992 0.15998 0.16002 0.16005 0.16025 0.16053 0.16161 0.16341 0.17234 0.18208 0.20302 0.20791 0.21610 0.22004 0.22405 0.22690 0.23057 0.23251 0.23535 0.23651 0.24370 0.25875 0.27514 0.29446 0.29511 0.30334 0.32614 0.32941 0.33027 0.33072 0.33101 0.33298 0.33339 0.33492 0.33549 0.33616 0.33655 0.33674 0.33690 0.33885 0.33913 0.34085 0.34253 0.34298 0.34428 0.34479 0.34822 0.35113 0.41510 0.48454 0.57582 0.64280 0.99365 1.97484 -3.95202264e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.53535 3.47091 3.50159 3.47704 2.28648 2.28242 2.53760 2.06127 2.06245 2.06573 2.78789 2.53604 2.28489 2.67381 2.07780 2.07076 2.07918 4.90564 2.08392 2.08014 2.88326 2.07841 2.07933 2.07775 2.08529 2.08201 2.88233 2.07819 2.07961 2.08052 2.08088 2.08352 2.88354 2.07846 2.07691 2.07784 1.98106 2.02545 2.00401 1.79267 1.81282 1.82178 2.03478 2.05688 2.16167 2.11738 2.11693 2.04691 2.12881 2.16809 1.98441 1.97680 2.16379 2.14240 2.03024 1.93737 1.85537 1.93510 1.92436 1.89230 1.91952 2.37897 1.87943 1.84017 1.99962 1.86623 1.94110 1.92994 1.92637 1.95270 1.93879 1.87455 1.88556 1.88322 1.89078 1.84735 1.98258 1.87192 1.94298 1.92266 1.93234 1.94809 1.93591 1.87502 1.88538 1.88458 1.85895 1.87656 2.01067 1.85800 1.90842 1.94347 1.91392 1.93080 1.96084 1.88978 1.88878 1.87775 1.91381 0.66173 -2.72966 -1.40940 1.48240 2.74361 -0.64778 3.11679 1.12897 -0.99707 -0.96572 -2.95354 1.20361 0.92863 -1.05919 3.09795 3.02970 1.02672 -1.08496 0.85800 -1.14497 3.02653 -1.02954 -3.03251 1.13899 -1.55520 2.74197 0.56400 0.61823 -1.36778 2.73744 2.49088 0.50488 -1.67310 -3.13002 0.08157 -0.05773 -3.12932 -0.21995 2.90140 2.98648 -0.17535 3.10852 -0.01311 1.00441 3.09733 -1.10002 -0.03656 -2.16751 2.01038 -0.59310 3.08433 -1.11254 0.99326 -1.06264 1.02368 3.12947 1.00807 3.09439 -1.08300 3.01994 -1.17537 0.92703 -1.12324 0.96464 3.06704 0.95106 3.03894 -1.14185 -3.11089 -1.02766 1.07114 -1.01869 1.06453 -3.11985 1.02963 3.11286 -1.07152 2.10297 -0.00527 -2.03580 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00018 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00009 0.00009 0.00008 0.00012 0.00012 0.00012 0.00012 0.00012 0.00011 0.00004 0.00002 0.00002 0.00006 0.00004 0.00004 0.00005 0.00003 0.00003 0.00003 0.00004 0.00004 3.53537 3.47090 3.50159 3.47703 2.28648 2.28243 2.53761 2.06127 2.06245 2.06573 2.78789 2.53605 2.28489 2.67381 2.07781 2.07077 2.07919 4.90509 2.08392 2.08014 2.88325 2.07841 2.07933 2.07775 2.08529 2.08201 2.88233 2.07819 2.07962 2.08052 2.08087 2.08352 2.88353 2.07846 2.07691 2.07785 1.98111 2.02539 2.00400 1.79268 1.81280 1.82181 2.03480 2.05680 2.16173 2.11738 2.11694 2.04689 2.12880 2.16809 1.98442 1.97680 2.16380 2.14240 2.03024 1.93736 1.85536 1.93515 1.92435 1.89229 1.91952 2.37899 1.87942 1.84018 1.99962 1.86622 1.94111 1.92994 1.92637 1.95271 1.93878 1.87456 1.88556 1.88321 1.89082 1.84733 1.98257 1.87192 1.94297 1.92266 1.93233 1.94809 1.93592 1.87502 1.88538 1.88458 1.85897 1.87656 2.01066 1.85798 1.90842 1.94348 1.91392 1.93080 1.96085 1.88977 1.88879 1.87775 1.91392 0.66180 -2.72960 -1.40934 1.48245 2.74369 -0.64771 3.11698 1.12916 -0.99688 -0.96557 -2.95338 1.20376 0.92881 -1.05901 3.09813 3.02957 1.02659 -1.08508 0.85785 -1.14513 3.02639 -1.02969 -3.03267 1.13885 -1.55540 2.74179 0.56382 0.61808 -1.36791 2.73730 2.49075 0.50475 -1.67322 -3.12998 0.08166 -0.05774 -3.12928 -0.22016 2.90116 2.98632 -0.17555 3.10846 -0.01314 1.00438 3.09728 -1.10006 -0.03624 -2.16720 2.01072 -0.59328 3.08440 -1.11247 0.99332 -1.06258 1.02374 3.12953 1.00813 3.09445 -1.08295 3.02003 -1.17529 0.92712 -1.12312 0.96476 3.06716 0.95118 3.03905 -1.14173 -3.11085 -1.02764 1.07117 -1.01864 1.06458 -3.11981 1.02968 3.11289 -1.07149 2.10300 -0.00523 -2.03576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000966 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.858658e-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 1 1 1 1 2 2 3 3 3 4 4 8 8 9 11 11 11 14 17 17 17 20 20 20 24 24 24 27 27 27 31 31 31 34 34 34 2 17 24 31 15 16 4 5 6 7 8 9 10 11 12 13 14 35 18 19 20 21 22 23 25 26 27 28 29 30 32 33 34 35 36 37 1.8708 1.8367 1.853 1.84 1.21 1.2078 1.3428 1.0908 1.0914 1.0931 1.4753 1.342 1.2091 1.4149 1.0995 1.0958 1.1003 2.596 1.1028 1.1008 1.5258 1.0998 1.1003 1.0995 1.1035 1.1018 1.5253 1.0997 1.1005 1.101 1.1012 1.1025 1.5259 1.0999 1.0991 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 17 17 24 1 1 15 4 4 5 3 3 7 4 4 9 8 9 9 9 12 12 13 11 1 1 1 18 18 19 17 17 17 21 21 22 1 1 1 25 25 26 24 24 24 28 28 29 1 1 1 32 32 33 31 31 31 35 35 36 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 11 11 11 11 11 11 14 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 35 17 24 31 24 31 31 15 16 16 5 6 6 7 8 8 9 10 10 11 12 13 14 13 14 14 35 18 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 34 113.5066 116.0498 114.8212 102.7126 103.8669 104.3803 116.5845 117.8504 123.8545 121.3167 121.291 117.2792 121.9716 124.2226 113.6983 113.2623 123.9763 122.7508 116.3244 111.003 106.3049 110.8732 110.2577 108.4211 109.9804 136.3052 107.6833 105.4339 114.5699 106.9268 111.2168 110.5776 110.3727 111.8816 111.0843 107.4041 108.0346 107.9005 108.3339 105.8452 113.5935 107.2531 111.3243 110.1603 110.7148 111.6173 110.9196 107.4307 108.0245 107.9784 106.51 107.5191 115.2031 106.4553 109.3442 111.3527 109.6594 110.6268 112.348 108.2766 108.2193 107.5871 109.6533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 24 24 31 31 2 2 2 24 24 24 31 31 31 2 2 2 17 17 17 31 31 31 2 2 2 17 17 17 24 24 24 5 5 6 6 3 3 7 7 4 10 8 8 8 9 12 13 11 1 1 1 18 18 18 19 19 19 1 1 1 25 25 25 26 26 26 1 1 1 32 32 32 33 33 33 31 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 8 8 9 9 9 11 11 11 14 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 34 34 2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 4 4 4 4 8 8 8 8 9 9 11 11 11 14 14 14 35 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 27 34 34 34 34 34 34 34 34 34 35 35 15 16 15 16 15 16 18 19 20 18 19 20 18 19 20 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 7 8 7 8 9 10 9 10 11 11 12 13 14 35 35 35 34 21 22 23 21 22 23 21 22 23 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 14 14 37.9144 -156.398 -80.7526 84.9351 157.1975 -37.1148 178.579 64.6852 -57.128 -55.3315 -169.2252 68.9616 53.2064 -60.6874 177.4995 173.5888 58.8269 -62.1639 49.16 -65.6018 173.4073 -58.9882 -173.7501 65.2591 -89.1066 157.1036 32.315 35.4221 -78.3678 156.8437 142.7171 28.9272 -95.8613 -179.3367 4.6738 -3.3074 -179.2969 -12.6021 166.238 171.113 -10.0469 178.105 -0.7514 57.5482 177.4641 -63.0265 -2.0949 -124.1892 115.1862 -33.9819 176.7192 -63.744 56.9094 -60.8846 58.6523 179.3056 57.7584 177.2953 -62.0514 173.0298 -67.3438 53.1151 -64.3566 55.2698 175.7287 54.4918 174.1182 -65.4229 -178.2409 -58.8806 61.3721 -58.3669 60.9933 -178.754 58.9935 178.3538 -61.3936 120.4915 -0.302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0307810344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.89056099999993 AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.685,-.0948,.1315;-1.2978,.0899,1.9468;1.5404,2.0324,1.0925;1.9779,1.7643,-.1287;1.7799,1.363,1.935;.8264,2.8391,1.2839;1.6961,2.3687,-.9974;2.844,.5922,-.4694;3.3642,.0033,.6063;3.0262,.1949,-1.6068;4.1701,-1.1554,.3631;5.0067,-.9181,-.3221;4.5469,-1.4654,1.3447;3.5633,-1.9663,-.0916;-1.7835,1.0438,2.5228;-.4998,-.6818,2.4449;-1.9846,1.493,-.7563;-2.2189,1.2529,-1.8042;-1.0178,2.0144,-.7565;-3.0706,2.3688,-.1297;-3.1532,3.3147,-.6863;-4.0587,1.8861,-.1619;-2.8309,2.6065,.9192;-3.2344,-1.0649,-.2662;-3.4039,-1.0412,-1.3562;-4.0605,-.5187,.2134;-3.1775,-2.5015,.2581;-4.1542,-3.0054,.128;-2.4135,-3.0986,-.2723;-2.9254,-2.5118,1.3344;-.3939,-.913,-.8961;.2355,-.113,-1.3081;-.8996,-1.3815,-1.7607;.4913,-1.9184,-.1611;1.2268,-2.3449,-.8633;1.0396,-1.4333,.6507;-.0873,-2.746,.2695; 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4.727079 5.248061 5.328037 6.182750 6.515221 7.382413 6.730946 6.594412 0.000000 2.658944 1.207803 3.266465 4.037883 2.802998 3.600921 4.809949 4.408969 4.120881 5.312185 5.010782 6.019097 5.097938 4.943887 2.133308 0.000000 1.836726 3.100747 3.831684 3.842738 4.572898 3.560392 3.542104 4.810932 5.642243 5.177176 6.750342 7.341760 7.438225 6.587087 3.319996 4.160260 0.000000 2.412498 4.020569 4.695729 4.448943 5.465393 4.528578 3.997114 5.233815 6.183885 5.356828 7.165380 7.685585 7.944708 6.880145 4.357284 4.985458 1.102764 0.000000 2.379359 3.283729 3.080415 2.937497 3.979879 2.833144 2.501197 4.033104 4.974134 4.425513 6.152853 6.643072 6.886438 6.121154 3.517739 4.265916 1.100764 1.770484 0.000000 2.834072 3.554669 4.545438 4.871928 5.250831 3.931785 4.568569 6.040545 6.782629 6.538175 7.991310 8.613176 8.587606 7.920087 3.242476 4.749535 1.525753 2.182162 2.172604 0.000000 3.799180 4.544306 5.036704 5.244035 5.869556 4.328699 4.738596 6.486102 7.354111 6.905256 8.592821 9.111906 9.250520 8.573585 4.172309 5.739839 2.169323 2.532590 2.502163 1.099848 0.000000 3.100225 3.930783 5.455858 5.808739 6.055664 4.893168 5.560127 6.880008 7.563288 7.341287 8.705113 9.388082 9.271734 8.536026 3.618313 5.077399 2.188615 2.541480 3.098672 1.100335 1.773237 0.000000 3.029982 3.112755 4.118250 4.730629 4.718649 3.362609 4.596166 5.991091 6.575623 6.671209 7.855461 8.524082 8.340945 7.898111 2.483914 4.312630 2.178026 3.098793 2.539912 1.099499 1.779700 1.778580 0.000000 1.852963 3.158824 5.474306 5.661568 5.723186 5.479371 5.773437 6.148089 6.568532 6.488180 7.348138 8.180042 7.842458 6.868732 3.710858 3.761987 2.881828 2.977275 3.820974 3.417587 4.390632 3.040705 3.831237 0.000000 2.436701 4.068376 6.022109 5.998870 6.406709 6.031365 5.938426 6.441288 7.029535 6.595602 7.757498 8.497540 8.364803 7.209401 4.617629 4.714833 2.938530 2.615961 3.910100 3.581078 4.372966 3.154292 4.263028 1.103489 0.000000 2.400449 3.310124 5.790650 6.158714 6.050869 5.599345 6.240428 6.837101 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7.065921 7.126343 8.118772 7.341393 6.613977 3.889002 3.109003 4.629380 4.971010 5.350827 5.117173 6.193361 4.803818 5.140931 2.176634 3.098936 2.554159 1.100963 1.780674 1.780764 0.000000 1.839968 3.126581 3.885542 3.511653 4.194750 4.391563 3.715335 3.523185 4.093357 3.655811 4.735706 5.433241 5.443259 4.217627 4.175343 3.372370 2.894644 2.978721 3.011512 4.306930 5.063783 4.666473 4.652251 2.917610 3.067570 3.856390 3.402051 4.415198 3.042500 3.722346 0.000000 2.397827 3.546155 3.424140 2.740140 3.938159 3.967154 2.768739 2.783609 3.653451 2.799693 4.396336 4.926962 5.242994 4.019110 4.478205 3.894731 2.819621 2.884884 2.555959 4.317917 4.890403 4.890432 4.678202 3.765640 3.800809 4.596433 4.454556 5.453492 4.132415 4.757726 1.101152 0.000000 2.412974 4.002879 4.930265 4.458459 5.292132 5.367825 4.489506 4.405391 5.052574 4.297696 5.543642 6.167066 6.294792 4.887138 4.991674 4.292077 3.217463 2.925561 3.533605 4.612168 5.306482 4.797148 5.161199 2.819828 2.603949 3.855604 3.266939 4.120777 2.752739 3.881853 1.102549 1.765210 0.000000 2.846926 3.398986 4.130284 3.847912 4.065259 4.881411 4.392975 3.398907 3.488471 3.610070 3.806966 4.655495 4.352057 3.141542 4.596984 3.077880 4.265883 4.485990 4.284546 5.576828 6.412185 5.917771 5.722245 3.786310 4.155111 4.737525 3.684966 4.721947 3.102522 3.707136 1.525905 2.157327 2.183835 0.000000 3.804061 4.459196 4.738233 4.191212 4.702407 5.588780 4.672656 3.392342 3.513547 3.273397 3.475598 4.178525 4.133037 2.595954 5.646495 4.106760 5.013457 5.076811 4.927202 6.422804 7.172285 6.797516 6.646793 4.667321 4.856086 5.680243 4.519412 5.483283 3.754724 4.645989 2.160409 2.476722 2.511857 1.099874 0.000000 3.054695 3.004830 3.378702 3.280029 3.119914 4.227351 4.048693 2.836818 2.635058 3.371146 3.119644 4.079161 3.540884 2.708251 4.169782 2.486687 4.449903 4.897206 4.297479 5.655764 6.492517 6.118745 5.602818 4.315940 4.855925 5.119576 4.275711 5.352989 3.883102 4.046326 2.172070 2.507898 3.095335 1.099055 1.782086 0.000000 3.102047 3.549270 4.914924 4.826186 4.718022 5.588285 5.401385 4.439291 4.355304 4.690606 4.562658 5.484907 4.923726 3.837290 4.740656 3.064714 4.759906 4.971468 4.986426 5.933446 6.864469 6.094549 6.057239 3.555141 4.028441 4.503059 3.028044 3.996699 2.356064 2.964089 2.193922 3.091388 2.567048 1.099547 1.781840 1.774039 0.000000 C10H23BO2P(2) 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 0 193.89056099999993 AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.6175,-.041,.0662;-1.0842,.2273,1.8393;1.3104,1.8201,1.1717;1.8264,1.6292,-.0533;1.6171,1.2044,2.0183;.6163,2.6378,1.3733;1.5348,2.2468,-.9069;2.7567,.5384,-.401;3.2565,-.0942,.6718;3.0327,.2213,-1.5347;4.1252,-1.1803,.4117;4.9825,-.8618,-.1988;4.4679,-1.5409,1.3881;3.5979,-1.9849,-.1224;-1.6191,1.135,2.4342;-.4532,-.6507,2.3777;-1.9316,1.5204,-.8485;-2.2123,1.2532,-1.8809;-.9569,2.0292,-.903;-2.9766,2.4305,-.2101;-3.0677,3.3672,-.7794;-3.9713,1.9606,-.1884;-2.7007,2.6856,.8232;-3.1967,-.9798,-.1753;-3.4493,-.9637,-1.2494;-3.9733,-.4028,.3517;-3.1469,-2.4066,.3614;-4.1392,-2.8776,.307;-2.4522,-3.0336,-.2177;-2.8207,-2.4199,1.4129;-.3935,-.9281,-.9827;.2612,-.1577,-1.4191;-.944,-1.3825,-1.823;.4592,-1.962,-.2532;1.1765,-2.4119,-.9551;1.0248,-1.491,.563;-.1458,-2.7692,.1845; 0.8636308 0.3382717 0.2882151 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= 329 329 329 329 329 MxSgAt= 37 MxSgA2= 37. 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 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= 329 329 329 329 329 MxSgAt= 37 MxSgA2= 37. 1 0.7538 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 P B C C H H H C O O C H H H H H C H H C H H H C H H C H H H C H H C H H H 31 11 13 13 1 1 1 13 17 17 13 1 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 -0.06894 0.07895 0.00671 0.00680 0.00073 0.00063 -0.00049 -0.00220 -0.00014 0.00227 -0.00003 0.00002 0.00000 0.00002 -0.00939 -0.00955 0.02673 0.00089 -0.00000 -0.00138 0.00050 0.00014 0.00021 0.08399 0.00148 -0.00079 0.00451 0.00004 0.00009 -0.00011 0.01239 -0.00032 0.00054 -0.00031 0.00008 -0.00006 0.00027 -124.85019 113.23866 7.53794 7.64058 3.26175 2.81102 -2.20137 -2.46941 0.08611 -1.37352 -0.03071 0.10406 0.00686 0.08798 -41.97907 -42.67631 30.04983 3.97327 -0.00658 -1.55341 2.23117 0.62439 0.93155 94.41728 6.59430 -3.51808 5.07515 0.18136 0.39397 -0.48630 13.92546 -1.41631 2.41915 -0.34510 0.36695 -0.27732 1.20557 -44.54965 40.40637 2.68973 2.72635 1.16387 1.00304 -0.78550 -0.88115 0.03072 -0.49011 -0.01096 0.03713 0.00245 0.03139 -14.97918 -15.22797 10.72253 1.41776 -0.00235 -0.55429 0.79614 0.22280 0.33240 33.69043 2.35301 -1.25534 1.81094 0.06471 0.14058 -0.17353 4.96895 -0.50538 0.86321 -0.12314 0.13094 -0.09896 0.43018 -41.64554 37.77235 2.51439 2.54862 1.08800 0.93765 -0.73430 -0.82371 0.02872 -0.45816 -0.01024 0.03471 0.00229 0.02935 -14.00271 -14.23529 10.02355 1.32534 -0.00219 -0.51816 0.74424 0.20828 0.31073 31.49421 2.19962 -1.17350 1.69289 0.06050 0.13141 -0.16221 4.64503 -0.47243 0.80694 -0.11511 0.12240 -0.09251 0.40213 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 0.050981 0.164546 -0.008951 0.022036 0.006476 0.000484 -0.000099 0.001945 0.002890 0.019911 0.001143 0.000810 0.001010 0.000888 -0.002681 0.013916 -0.009396 -0.002866 -0.003137 -0.000941 -0.000820 0.000931 -0.000610 0.037370 -0.002198 0.009537 -0.004469 0.000285 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0.0523 0.8234 0.5496 -0.1409 -0.0755 -0.0038 0.0792 -16.318 -0.811 17.13 -5.823 -0.289 6.112 -5.443 -0.271 5.714 1 P 31 -0.5731 0.8187 -0.0352 0.1949 0.1779 0.9645 0.7959 0.5459 -0.2616 -0.1864 -0.1808 0.3672 -31.915 -30.958 62.873 -11.388 -11.047 22.435 -10.646 -10.326 20.972 2 B 11 0.7907 0.5652 0.235 -0.5254 0.8237 -0.2133 -0.3142 0.0452 0.9483 -0.0192 0.0067 0.0126 -2.583 0.896 1.687 -0.922 0.32 0.602 -0.862 0.299 0.563 3 C 13 -0.5398 0.8316 -0.131 -0.1871 0.0332 0.9818 0.8207 0.5544 0.1377 -0.0223 -0.0211 0.0435 -2.998 -2.836 5.834 -1.07 -1.012 2.082 -1.0 -0.946 1.946 4 C 13 -0.2376 0.7433 -0.6254 -0.235 0.5807 0.7795 0.9425 0.3321 0.0367 -0.0042 -0.0035 0.0078 -2.258 -1.893 4.151 -0.806 -0.675 1.481 -0.753 -0.631 1.384 5 H 1 0.7409 -0.6588 -0.1307 0.2023 0.0334 0.9788 0.6404 0.7516 -0.158 -0.0039 -0.0028 0.0067 -2.1 -1.488 3.588 -0.749 -0.531 1.28 -0.7 -0.496 1.197 6 H 1 -0.2947 0.7548 0.586 0.8932 -3.0E-4 0.4496 -0.3395 -0.6559 0.6742 -0.0037 -3.0E-4 0.004 -1.967 -0.16 2.127 -0.702 -0.057 0.759 -0.656 -0.053 0.709 7 H 1 0.3538 0.8705 0.342 0.3434 -0.461 0.8182 0.87 -0.1721 -0.4621 -0.0018 -0.0012 0.0031 -0.244 -0.167 0.411 -0.087 -0.06 0.147 -0.081 -0.056 0.137 8 C 13 0.0934 -0.0614 0.9937 -0.2723 0.9585 0.0848 0.9577 0.2785 -0.0728 -0.0024 -9.0E-4 0.0032 0.173 0.062 -0.235 0.062 0.022 -0.084 0.058 0.021 -0.078 9 O 17 -0.3767 0.7811 -0.498 -0.1083 0.4968 0.8611 0.92 0.3783 -0.1025 -0.0137 -0.0123 0.026 0.988 0.892 -1.88 0.353 0.318 -0.671 0.33 0.297 -0.627 10 O 17 0.3219 0.6802 0.6586 -0.0929 -0.6696 0.7369 0.9422 -0.2983 -0.1524 -8.0E-4 -6.0E-4 0.0014 -0.105 -0.081 0.186 -0.037 -0.029 0.066 -0.035 -0.027 0.062 11 C 13 0.3394 0.7314 0.5914 -0.0051 -0.6273 0.7787 0.9406 -0.2674 -0.2092 -5.0E-4 -5.0E-4 0.001 -0.285 -0.241 0.525 -0.102 -0.086 0.187 -0.095 -0.08 0.175 12 H 1 0.2357 0.6751 0.699 -0.2444 -0.655 0.715 0.9406 -0.3393 0.0106 -6.0E-4 -6.0E-4 0.0012 -0.346 -0.305 0.651 -0.124 -0.109 0.232 -0.116 -0.102 0.217 13 H 1 0.4413 0.3742 0.8156 0.2837 0.8041 -0.5224 0.8513 -0.4619 -0.2487 -8.0E-4 -7.0E-4 0.0015 -0.441 -0.373 0.814 -0.157 -0.133 0.29 -0.147 -0.124 0.271 14 H 1 0.4834 -0.3142 0.817 0.8104 0.5136 -0.282 -0.331 0.7985 0.5029 -0.0357 0.0032 0.0325 -19.056 1.709 17.347 -6.8 0.61 6.19 -6.356 0.57 5.786 15 H 1 -0.1079 0.5447 0.8316 0.7802 0.5648 -0.2687 -0.6161 0.6199 -0.486 -0.0357 0.0034 0.0323 -19.044 1.824 17.22 -6.795 0.651 6.145 -6.352 0.608 5.744 16 H 1 -0.4172 0.5164 0.7478 0.8502 0.5126 0.1204 -0.3211 0.686 -0.6529 -0.015 -0.0134 0.0284 -2.013 -1.804 3.817 -0.718 -0.644 1.362 -0.671 -0.602 1.273 17 C 13 0.9737 0.0888 -0.2097 -0.0326 0.9656 0.2579 0.2254 -0.2443 0.9431 -0.0033 -0.0021 0.0054 -1.766 -1.116 2.882 -0.63 -0.398 1.028 -0.589 -0.372 0.961 18 H 1 -0.5643 0.6683 0.4847 0.805 0.3151 0.5027 -0.1833 -0.6738 0.7158 -0.0058 -0.0024 0.0082 -3.105 -1.284 4.39 -1.108 -0.458 1.566 -1.036 -0.428 1.464 19 H 1 -0.6819 0.0453 0.7301 0.5637 0.6687 0.4849 -0.4662 0.7422 -0.4815 -0.003 -0.002 0.005 -0.399 -0.275 0.673 -0.142 -0.098 0.24 -0.133 -0.092 0.225 20 C 13 0.89 0.4559 -0.0103 -0.2197 0.4484 0.8664 -0.3996 0.7688 -0.4993 -0.0015 -0.0014 0.0029 -0.823 -0.748 1.571 -0.294 -0.267 0.561 -0.275 -0.249 0.524 21 H 1 0.2836 0.7763 0.563 -0.6682 -0.2611 0.6967 0.6878 -0.5738 0.4447 -0.0022 -0.002 0.0042 -1.193 -1.069 2.262 -0.426 -0.382 0.807 -0.398 -0.357 0.755 22 H 1 -0.0042 0.2652 0.9642 0.8638 0.4867 -0.1301 -0.5038 0.8323 -0.2311 -0.0039 -0.0032 0.0071 -2.07 -1.729 3.799 -0.739 -0.617 1.355 -0.691 -0.577 1.267 23 H 1 -0.4815 0.8727 -0.0811 -0.3438 -0.103 0.9334 0.8062 0.4773 0.3496 -0.0403 -0.0386 0.0789 -5.412 -5.175 10.587 -1.931 -1.846 3.778 -1.805 -1.726 3.531 24 C 13 -0.5754 0.8107 0.1083 0.7306 0.569 -0.3776 0.3677 0.1381 0.9196 -0.007 -0.0021 0.0091 -3.733 -1.108 4.84 -1.332 -0.395 1.727 -1.245 -0.369 1.615 25 H 1 0.1392 0.8824 -0.4495 -0.0662 0.4612 0.8848 0.9881 -0.0934 0.1226 -0.008 -0.0019 0.0099 -4.28 -1.022 5.302 -1.527 -0.365 1.892 -1.428 -0.341 1.769 26 H 1 0.8317 -0.5503 -0.0741 0.4315 0.7246 -0.5373 0.3494 0.4149 0.8401 -0.0077 -9.0E-4 0.0086 -1.039 -0.12 1.16 -0.371 -0.043 0.414 -0.347 -0.04 0.387 27 C 13 0.7329 -0.5216 -0.4369 0.1433 -0.5094 0.8485 0.6651 0.6845 0.2986 -0.0027 -0.0013 0.004 -1.444 -0.685 2.129 -0.515 -0.244 0.76 -0.482 -0.228 0.71 28 H 1 -0.6329 -0.2891 0.7183 0.7626 -0.3928 0.5139 0.1336 0.873 0.4691 -0.0026 -0.0019 0.0045 -1.413 -0.99 2.403 -0.504 -0.353 0.857 -0.471 -0.33 0.802 29 H 1 0.8575 -0.4367 -0.2721 0.0975 -0.3814 0.9193 0.5052 0.8148 0.2844 -0.0073 -0.0031 0.0104 -3.903 -1.642 5.545 -1.393 -0.586 1.979 -1.302 -0.548 1.85 30 H 1 -0.0649 0.8104 -0.5822 0.833 0.3653 0.4156 -0.5495 0.458 0.6988 -0.0096 -0.0086 0.0181 -1.285 -1.148 2.433 -0.459 -0.409 0.868 -0.429 -0.383 0.811 31 C 13 -0.4981 0.7714 -0.3961 0.6988 0.6276 0.3434 -0.5134 0.1057 0.8516 -0.0042 -0.0024 0.0066 -2.244 -1.275 3.519 -0.801 -0.455 1.256 -0.749 -0.425 1.174 32 H 1 0.0148 0.8967 -0.4424 0.9925 0.0405 0.1153 -0.1213 0.4408 0.8894 -0.0032 -0.0016 0.0048 -1.695 -0.84 2.536 -0.605 -0.3 0.905 -0.566 -0.28 0.846 33 H 1 0.2041 -0.5053 0.8384 0.9025 0.429 0.0389 -0.3794 0.7487 0.5436 -0.005 2.0E-4 0.0049 -0.673 0.022 0.651 -0.24 0.008 0.232 -0.224 0.007 0.217 34 C 13 0.0148 -0.6454 0.7637 0.8269 0.4374 0.3535 -0.5622 0.6263 0.5401 -0.0017 -0.0014 0.0032 -0.929 -0.763 1.693 -0.332 -0.272 0.604 -0.31 -0.255 0.565 35 H 1 -0.156 -0.5715 0.8056 0.6975 0.5137 0.4995 0.6994 -0.6399 -0.3185 -0.0044 -0.0037 0.0081 -2.346 -1.956 4.302 -0.837 -0.698 1.535 -0.783 -0.652 1.435 36 H 1 -3.61188912e-01 -1.73982938e-01 -7.76681828e-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 15 5 6 6 1 1 1 6 8 8 6 1 1 1 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 1 6 1 1 6 1 1 1 -0.005829606 -0.001466400 -0.004363829 0.006167323 0.002345914 0.001329857 -0.010737078 -0.007927362 0.015856906 0.009629368 -0.005567660 -0.015617258 0.000488138 0.006348813 -0.003957326 0.003367863 0.001194940 0.000114151 0.000316289 -0.000828460 0.000818226 -0.004093911 0.000493862 -0.015199729 0.006952303 -0.008754012 -0.001878039 -0.002634767 0.006845410 0.017663807 -0.004257069 0.002317401 -0.003313817 -0.004162438 -0.000441121 0.003653873 0.000096597 -0.000171727 -0.000885329 0.003390291 0.005421179 0.003188866 -0.000121230 -0.002817429 -0.000847207 -0.003588077 0.001692950 -0.001100981 -0.002297107 -0.001149810 0.004227737 -0.000675332 -0.000544735 -0.001399224 0.001452589 0.001159194 0.000394251 0.002469314 0.000704975 -0.001653711 -0.000228985 0.000156061 0.000815292 0.000240055 -0.000458275 0.000743360 -0.000884105 -0.000657833 -0.001524416 0.005063424 -0.001269848 0.002828111 0.000380420 0.000665685 0.000225950 -0.000868536 0.000326233 0.000163237 -0.001344827 -0.000261581 0.000260154 0.004265580 0.001575930 0.000317073 -0.002471046 0.001349383 0.000977020 -0.000974744 -0.000113950 -0.002595790 0.000376548 -0.003030411 0.000177579 0.000982762 0.001723237 -0.000679741 0.000697325 0.000688732 0.002063729 -0.000636383 -0.001488647 -0.005773205 -0.001221012 0.000700429 0.000765246 0.001368111 0.001933665 0.003303631 -0.000678047 -0.000694733 0.000901546 0.017663807 0.004297897 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7593 0.7535 0.7541 0.7551 0.7533 0.7561 0.7556 0.7555 0.7575 0.7575 0.7577 0.7576 0.7576 0.7580 0.7583 0.7586 0.7589 0.7591 0.7592 0.7595 0.7597 0.7597 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 0.7598 open 1 1 1 -910.827795844931 -910.827796338306 -0.000000493375 -910.827796367236 -0.000000028930 -910.827796368177 -0.000000000942 -910.827796368683 -0.000000000506 -910.827796368767 -0.000000000084 -910.827796368794 -0.000000000027 -910.827796368791 0.000000000003 -910.827796369 8 0.7598 9.033149322099e+02 -4.287201262251e+03 1.395426090925e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572638962 LenY= 1572530280 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7598 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 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 P B C C H H H C O O C H H H H H C H H C H H H C H H C H H H C H H C H H H 31 11 13 13 1 1 1 13 17 17 13 1 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 -0.06117 0.08388 0.00496 0.02500 0.00232 0.00231 -0.00197 -0.00848 -0.00041 0.01049 -0.00023 0.00013 0.00000 0.00012 -0.00874 -0.00907 0.01631 0.00040 -0.00001 -0.00093 0.00046 0.00014 0.00018 0.08132 0.00180 -0.00069 0.00266 0.00009 0.00007 -0.00005 0.00762 -0.00033 0.00007 -0.00036 0.00013 -0.00006 0.00026 -110.77580 120.30783 5.57062 28.10150 10.36102 10.33998 -8.79629 -9.52967 0.25152 -6.35802 -0.26028 0.58626 0.01281 0.53697 -39.05808 -40.52513 18.34022 1.80911 -0.04175 -1.04691 2.06788 0.61403 0.82311 91.41982 8.03077 -3.07149 2.99275 0.41058 0.32751 -0.22325 8.56547 -1.49527 0.31473 -0.40896 0.56001 -0.26395 1.17244 -39.52756 42.92882 1.98774 10.02731 3.69707 3.68956 -3.13874 -3.40042 0.08975 -2.26870 -0.09288 0.20919 0.00457 0.19161 -13.93689 -14.46037 6.54425 0.64554 -0.01490 -0.37356 0.73787 0.21910 0.29370 32.62087 2.86558 -1.09598 1.06789 0.14650 0.11687 -0.07966 3.05637 -0.53355 0.11230 -0.14593 0.19982 -0.09419 0.41836 -36.95083 40.13037 1.85816 9.37365 3.45606 3.44905 -2.93413 -3.17876 0.08390 -2.12081 -0.08682 0.19556 0.00427 0.17911 -13.02837 -13.51773 6.11764 0.60346 -0.01393 -0.34921 0.68977 0.20482 0.27456 30.49437 2.67878 -1.02454 0.99828 0.13695 0.10925 -0.07447 2.85713 -0.49877 0.10498 -0.13641 0.18680 -0.08805 0.39108 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 0.022410 0.164436 -0.034073 0.056443 0.008715 0.000717 -0.002156 0.004018 0.005929 0.070226 0.001153 0.001108 0.001013 0.000663 0.000702 0.007787 -0.005924 -0.001841 -0.002523 -0.000191 -0.000415 0.001338 0.000178 0.038690 -0.001297 0.009570 -0.002880 0.000343 -0.001683 -0.002030 0.000297 -0.001017 -0.001363 0.000226 -0.000360 0.000968 -0.001646 0.015301 -0.031016 -0.009549 0.013542 -0.002500 0.001594 0.001229 -0.002960 0.002351 -0.013154 -0.000351 -0.000483 -0.000335 0.000138 0.012005 0.007866 0.003001 -0.001727 0.000011 0.001296 0.000846 -0.000283 0.003139 -0.010441 -0.004690 -0.006268 -0.000088 0.000919 0.002836 0.004740 -0.004817 -0.002762 -0.001511 0.001587 0.000694 0.002037 0.003177 -0.037711 -0.133420 0.043621 -0.069985 -0.006215 -0.002311 0.000927 -0.001057 -0.008280 -0.057071 -0.000802 -0.000626 -0.000678 -0.000801 -0.012707 -0.015654 0.002922 0.003568 0.002513 -0.001105 -0.000430 -0.001055 -0.003317 -0.028249 0.005987 -0.003303 0.002968 -0.001262 -0.001153 -0.002710 0.004520 0.003779 0.002874 -0.001813 -0.000334 -0.003005 -0.001530 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 0.013049 0.224983 -0.053598 0.112371 0.005660 0.008286 0.002310 -0.001998 0.008374 0.075990 -0.000842 -0.000758 -0.000825 -0.001154 -0.003329 -0.007097 -0.006559 -0.000430 0.000783 -0.002556 -0.001444 -0.002328 -0.004466 0.045880 0.002897 -0.001159 0.004236 0.002663 0.000822 0.005896 -0.003683 0.001168 0.000119 -0.000509 -0.001245 -0.005086 -0.001762 -0.058228 -0.116015 -0.014633 0.038070 -0.001490 -0.000672 0.004082 -0.003169 0.000463 -0.000910 -0.000159 -0.000170 0.000154 -0.000474 -0.021811 0.009211 0.007499 0.002071 0.000411 0.002071 0.000939 0.001780 0.001157 0.025299 0.004566 0.000284 0.002816 0.001088 0.000758 0.001901 -0.009156 -0.002831 -0.000293 -0.001495 -0.001293 -0.002797 -0.001178 -0.034023 -0.076123 -0.005785 0.030455 0.002021 -0.002616 -0.009470 0.000547 0.000182 0.000534 -0.000284 -0.000073 -0.000223 0.000064 0.021064 -0.027618 -0.013674 -0.001541 -0.005921 -0.002305 -0.001487 -0.001332 -0.001795 0.015741 0.000734 0.002414 0.002017 0.000374 0.002254 0.001084 0.007416 0.002216 0.003002 0.004046 0.001774 0.002889 0.002161 0.4595 0.2449 0.8537 -0.5257 0.8498 0.0392 0.7159 0.4668 -0.5192 -0.0788 0.0057 0.0732 -17.038 1.223 15.815 -6.08 0.437 5.643 -5.683 0.408 5.275 1 P 31 -0.5475 0.8368 0.0042 0.2323 0.1472 0.9614 0.8039 0.5273 -0.275 -0.1786 -0.1731 0.3517 -30.576 -29.639 60.215 -10.91 -10.576 21.486 -10.199 -9.887 20.085 2 B 11 0.7792 0.6147 0.1223 -0.5581 0.7694 -0.3108 -0.2852 0.1739 0.9426 -0.0786 0.0317 0.047 -10.554 4.249 6.304 -3.766 1.516 2.25 -3.52 1.417 2.103 3 C 13 -0.4548 0.2676 0.8494 -0.4736 0.7351 -0.4852 0.7542 0.623 0.2076 -0.0808 -0.079 0.1597 -10.839 -10.596 21.435 -3.868 -3.781 7.649 -3.616 -3.534 7.15 4 C 13 0.2552 -0.5475 0.7969 -0.2832 0.7457 0.603 0.9245 0.3796 -0.0353 -0.0081 -0.003 0.0111 -4.312 -1.609 5.921 -1.538 -0.574 2.113 -1.438 -0.537 1.975 5 H 1 -0.675 0.6902 0.2607 0.3202 -0.0443 0.9463 0.6647 0.7222 -0.1911 -0.0075 -0.0024 0.0099 -4.0 -1.289 5.289 -1.427 -0.46 1.887 -1.334 -0.43 1.764 6 H 1 -0.4674 0.6008 0.6485 0.8781 0.4009 0.2614 0.1029 -0.6916 0.7149 -0.0108 1.0E-4 0.0107 -5.756 0.06 5.696 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -910.8277964 0.759773 0. 0.750053 6.278E-9 3.456E-6 3.678013,4.2244046,-7.9024176,-3.4706565,8.4763805,0.0200956 C01 [X(C10H23B1O2P1)] -0.8622172 -0.2988804 -0.6905133 -0.000003805 -0.000007701 -0.000008780 0.000001060 0.000002793 0.000005934 -0.000006144 -0.000000974 -0.000000358 0.000004643 0.000000737 -0.000003756 0.000000352 0.000004048 0.000000762 -0.000003068 -0.000001881 0.000003655 -0.000000177 0.000003446 -0.000000529 -0.000006813 0.000003506 0.000016269 0.000001804 0.000010219 0.000000847 0.000003555 -0.000005170 -0.000011836 -0.000002537 -0.000004591 0.000001988 0.000001335 0.000002933 -0.000002026 0.000000215 0.000003942 0.000001187 0.000001204 -0.000004849 -0.000005017 -0.000001796 0.000002387 -0.000000059 0.000003278 -0.000003618 -0.000001651 -0.000000849 0.000000936 0.000000944 0.000000037 -0.000000818 0.000000576 -0.000000200 -0.000001798 -0.000000654 0.000000124 -0.000001571 -0.000001536 -0.000001010 -0.000001083 -0.000001253 -0.000001025 -0.000000953 0.000000483 -0.000000684 -0.000000707 0.000000697 0.000000167 0.000000539 -0.000002946 -0.000001692 -0.000001845 0.000000647 0.000001307 -0.000000290 0.000001484 0.000001324 -0.000000227 0.000000278 -0.000000706 -0.000001524 -0.000000696 0.000003195 -0.000001099 0.000000113 0.000000824 -0.000001483 0.000000762 0.000003300 0.000004385 0.000008279 -0.000002397 -0.000003161 -0.000003142 0.000001673 0.000000755 -0.000002448 -0.000002505 0.000000378 -0.000000038 0.000003881 0.000003403 0.000002132 0.000001103 0.000000808 -0.000002022 0.000001029 0.000000124 0.000001712 193.89056099999993 AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.6117,-.0423,.0291;-1.1327,.1428,1.8281;1.2773,1.7674,1.3087;1.8304,1.6347,.0923;1.5597,1.1129,2.1343;.5755,2.5741,1.5274;1.5632,2.2914,-.7398;2.7733,.5622,-.278;3.2419,-.1196,.7786;3.0841,.299,-1.4164;4.1206,-1.1916,.4942;4.9951,-.844,-.0745;4.4344,-1.5974,1.4625;3.6115,-1.9706,-.0928;-1.6874,1.0211,2.4485;-.5163,-.7589,2.3435;-1.9016,1.5601,-.8205;-2.1505,1.3414,-1.8723;-.927,2.0717,-.8215;-2.9675,2.4383,-.1719;-3.0436,3.4006,-.6991;-3.9614,1.9669,-.2023;-2.7235,2.6448,.8801;-3.1807,-.9701,-.3039;-3.4008,-.9038,-1.3832;-3.9742,-.4191,.2259;-3.1439,-2.4205,.1666;-4.133,-2.8893,.0601;-2.4306,-3.019,-.4201;-2.8495,-2.4829,1.2256;-.3546,-.878,-1.0229;.3112,-.0875,-1.4026;-.8785,-1.293,-1.8998;.4781,-1.9444,-.3172;1.2173,-2.3601,-1.0175;1.0177,-1.5118,.537;-.138,-2.7717,.0636; Gaussian 16 GINC-BERON04 GRUFOR coments ES64L-G16RevC.02 105 C1[X(C10H23BO2P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.89056099999993 AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.6117,-.0423,.0291;-1.1327,.1428,1.8281;1.2773,1.7674,1.3087;1.8304,1.6347,.0923;1.5597,1.1129,2.1343;.5755,2.5741,1.5274;1.5632,2.2914,-.7398;2.7733,.5622,-.278;3.2419,-.1196,.7786;3.0841,.299,-1.4164;4.1206,-1.1916,.4942;4.9951,-.844,-.0745;4.4344,-1.5974,1.4625;3.6115,-1.9706,-.0928;-1.6874,1.0211,2.4485;-.5163,-.7589,2.3435;-1.9016,1.5601,-.8205;-2.1505,1.3414,-1.8723;-.927,2.0717,-.8215;-2.9675,2.4383,-.1719;-3.0436,3.4006,-.6991;-3.9614,1.9669,-.2023;-2.7235,2.6448,.8801;-3.1807,-.9701,-.3039;-3.4008,-.9038,-1.3832;-3.9742,-.4191,.2259;-3.1439,-2.4205,.1666;-4.133,-2.8893,.0601;-2.4306,-3.019,-.4201;-2.8495,-2.4829,1.2256;-.3546,-.878,-1.0229;.3112,-.0875,-1.4026;-.8785,-1.293,-1.8998;.4781,-1.9444,-.3172;1.2173,-2.3601,-1.0175;1.0177,-1.5118,.537;-.138,-2.7717,.0636; coments 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 31 11 12 12 1 1 1 12 16 16 12 1 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 30.9737634 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 3 0 0 1 1 1 0 0 0 0 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 12.9400000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "PEt3_COOMe_add1.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 1 1 1 1 2 2 3 3 3 4 4 8 8 9 11 11 11 14 17 17 17 20 20 20 24 24 24 27 27 27 31 31 31 34 34 34 2 17 24 31 15 16 4 5 6 7 8 9 10 11 12 13 14 35 18 19 20 21 22 23 25 26 27 28 29 30 32 33 34 35 36 37 1.8708 1.8367 1.853 1.84 1.21 1.2078 1.3428 1.0908 1.0914 1.0931 1.4753 1.342 1.2091 1.4149 1.0995 1.0958 1.1003 2.596 1.1028 1.1008 1.5258 1.0998 1.1003 1.0995 1.1035 1.1018 1.5253 1.0997 1.1005 1.101 1.1012 1.1025 1.5259 1.0999 1.0991 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 17 17 24 1 1 15 4 4 5 3 3 7 4 4 9 8 9 9 9 12 12 13 11 1 1 1 18 18 19 17 17 17 21 21 22 1 1 1 25 25 26 24 24 24 28 28 29 1 1 1 32 32 33 31 31 31 35 35 36 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 11 11 11 11 11 11 14 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 35 17 24 31 24 31 31 15 16 16 5 6 6 7 8 8 9 10 10 11 12 13 14 13 14 14 35 18 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 34 113.5066 116.0498 114.8212 102.7126 103.8669 104.3803 116.5845 117.8504 123.8545 121.3167 121.291 117.2792 121.9716 124.2226 113.6983 113.2623 123.9763 122.7508 116.3244 111.003 106.3049 110.8732 110.2577 108.4211 109.9804 136.3052 107.6833 105.4339 114.5699 106.9268 111.2168 110.5776 110.3727 111.8816 111.0843 107.4041 108.0346 107.9005 108.3339 105.8452 113.5935 107.2531 111.3243 110.1603 110.7148 111.6173 110.9196 107.4307 108.0245 107.9784 106.51 107.5191 115.2031 106.4553 109.3442 111.3527 109.6594 110.6268 112.348 108.2766 108.2193 107.5871 109.6533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 24 24 31 31 2 2 2 24 24 24 31 31 31 2 2 2 17 17 17 31 31 31 2 2 2 17 17 17 24 24 24 5 5 6 6 3 3 7 7 4 10 8 8 8 9 12 13 11 1 1 1 18 18 18 19 19 19 1 1 1 25 25 25 26 26 26 1 1 1 32 32 32 33 33 33 31 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 8 8 9 9 9 11 11 11 14 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 34 34 34 2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 4 4 4 4 8 8 8 8 9 9 11 11 11 14 14 14 35 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 27 34 34 34 34 34 34 34 34 34 35 35 35 15 16 15 16 15 16 18 19 20 18 19 20 18 19 20 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 7 8 7 8 9 10 9 10 11 11 12 13 14 35 35 35 34 21 22 23 21 22 23 21 22 23 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 14 14 14 37.9144 -156.398 -80.7526 84.9351 157.1975 -37.1148 178.579 64.6852 -57.128 -55.3315 -169.2252 68.9616 53.2064 -60.6874 177.4995 173.5888 58.8269 -62.1639 49.16 -65.6018 173.4073 -58.9882 -173.7501 65.2591 -89.1066 157.1036 32.315 35.4221 -78.3678 156.8437 142.7171 28.9272 -95.8613 -179.3367 4.6738 -3.3074 -179.2969 -12.6021 166.238 171.113 -10.0469 178.105 -0.7514 57.5482 177.4641 -63.0265 -2.0949 -124.1892 115.1862 -33.9819 176.7192 -63.744 56.9094 -60.8846 58.6523 179.3056 57.7584 177.2953 -62.0514 173.0298 -67.3438 53.1151 -64.3566 55.2698 175.7287 54.4918 174.1182 -65.4229 -178.2409 -58.8806 61.3721 -58.3669 60.9933 -178.754 58.9935 178.3538 -61.3936 120.4915 -0.302 -116.6429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00124 0.00161 0.00204 0.00235 0.00257 0.00264 0.00355 0.00383 0.00433 0.00618 0.00764 0.01437 0.02070 0.02667 0.02768 0.02906 0.03046 0.03304 0.03425 0.03478 0.03656 0.03686 0.03726 0.04097 0.04317 0.04494 0.04525 0.04583 0.04628 0.04782 0.05381 0.06066 0.06360 0.06372 0.06655 0.07034 0.07128 0.07352 0.07839 0.08181 0.08573 0.08810 0.09492 0.09970 0.10136 0.10193 0.10533 0.10625 0.12193 0.12200 0.12734 0.13081 0.13774 0.14342 0.14551 0.15199 0.15885 0.15991 0.16082 0.16687 0.16980 0.17983 0.18296 0.19009 0.19414 0.20467 0.21357 0.22245 0.23091 0.23752 0.23929 0.25082 0.26103 0.31203 0.31507 0.31833 0.33586 0.33791 0.33849 0.34139 0.34252 0.34328 0.34379 0.34427 0.34432 0.34468 0.34542 0.34628 0.34735 0.34781 0.34905 0.35006 0.35160 0.35434 0.36453 0.36895 0.37159 0.37891 0.41447 0.49844 0.55418 0.69202 0.90856 1.45133 Angle between quadratic step and forces= 78.33 degrees. 1 2 0.00029532 0.00000022 0.00000004 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 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 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 3.53535 3.47091 3.50159 3.47704 2.28648 2.28242 2.53760 2.06127 2.06245 2.06573 2.78789 2.53604 2.28489 2.67381 2.07780 2.07076 2.07918 4.90564 2.08392 2.08014 2.88326 2.07841 2.07933 2.07775 2.08529 2.08201 2.88233 2.07819 2.07961 2.08052 2.08088 2.08352 2.88354 2.07846 2.07691 2.07784 1.98106 2.02545 2.00401 1.79267 1.81282 1.82178 2.03478 2.05688 2.16167 2.11738 2.11693 2.04691 2.12881 2.16809 1.98441 1.97680 2.16379 2.14240 2.03024 1.93737 1.85537 1.93510 1.92436 1.89230 1.91952 2.37897 1.87943 1.84017 1.99962 1.86623 1.94110 1.92994 1.92637 1.95270 1.93879 1.87455 1.88556 1.88322 1.89078 1.84735 1.98258 1.87192 1.94298 1.92266 1.93234 1.94809 1.93591 1.87502 1.88538 1.88458 1.85895 1.87656 2.01067 1.85800 1.90842 1.94347 1.91392 1.93080 1.96084 1.88978 1.88878 1.87775 1.91381 0.66173 -2.72966 -1.40940 1.48240 2.74361 -0.64778 3.11679 1.12897 -0.99707 -0.96572 -2.95354 1.20361 0.92863 -1.05919 3.09795 3.02970 1.02672 -1.08496 0.85800 -1.14497 3.02653 -1.02954 -3.03251 1.13899 -1.55520 2.74197 0.56400 0.61823 -1.36778 2.73744 2.49088 0.50488 -1.67310 -3.13002 0.08157 -0.05773 -3.12932 -0.21995 2.90140 2.98648 -0.17535 3.10852 -0.01311 1.00441 3.09733 -1.10002 -0.03656 -2.16751 2.01038 -0.59310 3.08433 -1.11254 0.99326 -1.06264 1.02368 3.12947 1.00807 3.09439 -1.08300 3.01994 -1.17537 0.92703 -1.12324 0.96464 3.06704 0.95106 3.03894 -1.14185 -3.11089 -1.02766 1.07114 -1.01869 1.06453 -3.11985 1.02963 3.11286 -1.07152 2.10297 -0.00527 -2.03580 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00002 -0.00110 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00004 0.00000 -0.00006 0.00004 -0.00001 0.00004 -0.00004 -0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00017 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00005 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00009 0.00018 0.00012 0.00016 0.00010 0.00015 0.00009 0.00021 0.00023 0.00022 0.00021 0.00023 0.00022 0.00026 0.00028 0.00027 -0.00012 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 -0.00015 -0.00017 -0.00015 -0.00024 -0.00021 -0.00022 -0.00027 -0.00023 -0.00024 -0.00023 -0.00020 -0.00021 0.00006 0.00022 -0.00003 0.00012 -0.00045 -0.00049 -0.00031 -0.00034 -0.00017 -0.00013 -0.00006 -0.00007 -0.00004 0.00066 0.00067 0.00067 -0.00064 0.00015 0.00015 0.00014 0.00015 0.00016 0.00015 0.00015 0.00016 0.00015 0.00022 0.00022 0.00021 0.00024 0.00024 0.00023 0.00025 0.00025 0.00024 0.00012 0.00007 0.00006 0.00016 0.00011 0.00010 0.00010 0.00005 0.00004 0.00020 0.00023 0.00024 0.00005 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00002 -0.00110 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00004 0.00000 -0.00006 0.00004 -0.00001 0.00004 -0.00004 -0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00002 0.00017 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00005 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00003 0.00003 -0.00001 0.00009 0.00018 0.00012 0.00016 0.00010 0.00015 0.00009 0.00021 0.00023 0.00022 0.00021 0.00023 0.00022 0.00026 0.00028 0.00027 -0.00012 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 -0.00015 -0.00017 -0.00015 -0.00024 -0.00021 -0.00022 -0.00027 -0.00023 -0.00024 -0.00023 -0.00020 -0.00021 0.00006 0.00022 -0.00003 0.00012 -0.00045 -0.00049 -0.00031 -0.00034 -0.00017 -0.00013 -0.00006 -0.00007 -0.00004 0.00066 0.00067 0.00067 -0.00064 0.00015 0.00015 0.00014 0.00015 0.00016 0.00015 0.00015 0.00016 0.00015 0.00022 0.00022 0.00021 0.00024 0.00024 0.00023 0.00025 0.00025 0.00024 0.00012 0.00007 0.00006 0.00016 0.00011 0.00010 0.00010 0.00005 0.00004 0.00020 0.00023 0.00024 3.53540 3.47091 3.50157 3.47702 2.28648 2.28243 2.53762 2.06127 2.06245 2.06573 2.78788 2.53603 2.28491 2.67383 2.07781 2.07076 2.07920 4.90454 2.08392 2.08014 2.88325 2.07841 2.07933 2.07775 2.08529 2.08202 2.88233 2.07819 2.07962 2.08052 2.08087 2.08352 2.88353 2.07846 2.07691 2.07785 1.98106 2.02544 2.00397 1.79269 1.81282 1.82182 2.03479 2.05682 2.16171 2.11737 2.11697 2.04687 2.12880 2.16807 1.98443 1.97682 2.16379 2.14239 2.03024 1.93735 1.85535 1.93514 1.92437 1.89228 1.91954 2.37914 1.87942 1.84015 1.99964 1.86622 1.94111 1.92995 1.92636 1.95271 1.93878 1.87456 1.88557 1.88321 1.89082 1.84733 1.98256 1.87193 1.94297 1.92267 1.93233 1.94808 1.93592 1.87503 1.88539 1.88457 1.85898 1.87658 2.01067 1.85795 1.90842 1.94347 1.91392 1.93080 1.96086 1.88975 1.88882 1.87774 1.91390 0.66191 -2.72954 -1.40924 1.48250 2.74376 -0.64768 3.11700 1.12920 -0.99685 -0.96551 -2.95331 1.20383 0.92888 -1.05892 3.09822 3.02957 1.02658 -1.08509 0.85787 -1.14512 3.02639 -1.02969 -3.03268 1.13883 -1.55544 2.74177 0.56379 0.61796 -1.36801 2.73719 2.49065 0.50468 -1.67331 -3.12996 0.08179 -0.05776 -3.12920 -0.22040 2.90091 2.98618 -0.17569 3.10835 -0.01325 1.00435 3.09726 -1.10006 -0.03590 -2.16684 2.01105 -0.59373 3.08448 -1.11239 0.99340 -1.06248 1.02384 3.12962 1.00823 3.09454 -1.08285 3.02016 -1.17515 0.92724 -1.12300 0.96488 3.06727 0.95131 3.03919 -1.14161 -3.11077 -1.02759 1.07121 -1.01854 1.06465 -3.11974 1.02973 3.11291 -1.07148 2.10317 -0.00504 -2.03556 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001225 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.854048e-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 1 1 1 1 2 2 3 3 3 4 4 8 8 9 11 11 11 14 17 17 17 20 20 20 24 24 24 27 27 27 31 31 31 34 34 34 2 17 24 31 15 16 4 5 6 7 8 9 10 11 12 13 14 35 18 19 20 21 22 23 25 26 27 28 29 30 32 33 34 35 36 37 1.8708 1.8367 1.853 1.84 1.21 1.2078 1.3428 1.0908 1.0914 1.0931 1.4753 1.342 1.2091 1.4149 1.0995 1.0958 1.1003 2.596 1.1028 1.1008 1.5258 1.0998 1.1003 1.0995 1.1035 1.1018 1.5253 1.0997 1.1005 1.101 1.1012 1.1025 1.5259 1.0999 1.0991 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 17 17 24 1 1 15 4 4 5 3 3 7 4 4 9 8 9 9 9 12 12 13 11 1 1 1 18 18 19 17 17 17 21 21 22 1 1 1 25 25 26 24 24 24 28 28 29 1 1 1 32 32 33 31 31 31 35 35 36 14 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 8 8 8 9 11 11 11 11 11 11 14 17 17 17 17 17 17 20 20 20 20 20 20 24 24 24 24 24 24 27 27 27 27 27 27 31 31 31 31 31 31 34 34 34 34 34 34 35 17 24 31 24 31 31 15 16 16 5 6 6 7 8 8 9 10 10 11 12 13 14 13 14 14 35 18 19 20 19 20 20 21 22 23 22 23 23 25 26 27 26 27 27 28 29 30 29 30 30 32 33 34 33 34 34 35 36 37 36 37 37 34 113.5066 116.0498 114.8212 102.7126 103.8669 104.3803 116.5845 117.8504 123.8545 121.3167 121.291 117.2792 121.9716 124.2226 113.6983 113.2623 123.9763 122.7508 116.3244 111.003 106.3049 110.8732 110.2577 108.4211 109.9804 136.3052 107.6833 105.4339 114.5699 106.9268 111.2168 110.5776 110.3727 111.8816 111.0843 107.4041 108.0346 107.9005 108.3339 105.8452 113.5935 107.2531 111.3243 110.1603 110.7148 111.6173 110.9196 107.4307 108.0245 107.9784 106.51 107.5191 115.2031 106.4553 109.3442 111.3527 109.6594 110.6268 112.348 108.2766 108.2193 107.5871 109.6533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 24 24 31 31 2 2 2 24 24 24 31 31 31 2 2 2 17 17 17 31 31 31 2 2 2 17 17 17 24 24 24 5 5 6 6 3 3 7 7 4 10 8 8 8 9 12 13 11 1 1 1 18 18 18 19 19 19 1 1 1 25 25 25 26 26 26 1 1 1 32 32 32 33 33 33 31 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 8 8 9 9 9 11 11 11 14 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 34 34 2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 31 31 31 31 31 31 31 31 31 4 4 4 4 8 8 8 8 9 9 11 11 11 14 14 14 35 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 27 34 34 34 34 34 34 34 34 34 35 35 15 16 15 16 15 16 18 19 20 18 19 20 18 19 20 25 26 27 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 7 8 7 8 9 10 9 10 11 11 12 13 14 35 35 35 34 21 22 23 21 22 23 21 22 23 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 14 14 37.9144 -156.398 -80.7526 84.9351 157.1975 -37.1148 178.579 64.6852 -57.128 -55.3315 -169.2252 68.9616 53.2064 -60.6874 177.4995 173.5888 58.8269 -62.1639 49.16 -65.6018 173.4073 -58.9882 -173.7501 65.2591 -89.1066 157.1036 32.315 35.4221 -78.3678 156.8437 142.7171 28.9272 -95.8613 -179.3367 4.6738 -3.3074 -179.2969 -12.6021 166.238 171.113 -10.0469 178.105 -0.7514 57.5482 177.4641 -63.0265 -2.0949 -124.1892 115.1862 -33.9819 176.7192 -63.744 56.9094 -60.8846 58.6523 179.3056 57.7584 177.2953 -62.0514 173.0298 -67.3438 53.1151 -64.3566 55.2698 175.7287 54.4918 174.1182 -65.4229 -178.2409 -58.8806 61.3721 -58.3669 60.9933 -178.754 58.9935 178.3538 -61.3936 120.4915 -0.302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 329 A 315 A 315 523 329 60 59 1077.6646209653 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0321782180 0.000000 1.870826 0.000000 3.641239 2.952455 0.000000 3.829431 3.744167 1.342841 0.000000 3.977942 2.878135 1.090776 2.125010 0.000000 3.724773 2.986495 1.091403 2.125272 1.863386 0.000000 4.014687 4.298653 2.133702 1.093137 3.106379 2.489098 0.000000 4.437127 4.457390 2.491596 1.475288 2.755977 3.483891 2.160504 0.000000 4.911788 4.506405 2.775162 2.354005 2.487345 3.863509 3.307105 1.342016 0.000000 4.925122 5.322860 3.584281 2.373218 3.948956 4.487243 2.596289 1.209111 2.240226 0.000000 5.864846 5.581857 4.183664 3.659839 3.815593 5.274034 4.493772 2.342455 1.414919 2.635626 0.000000 6.656109 6.491830 4.749160 4.023344 4.528826 5.812261 4.695893 2.637286 2.079942 2.599876 1.099526 0.000000 6.405367 5.844241 4.616558 4.370914 4.007610 5.683023 5.311920 3.233000 2.018256 3.702397 1.095801 1.801135 0.000000 5.569095 5.537456 4.624363 4.025511 4.321731 5.700533 4.772708 2.674293 2.078921 2.679795 1.100254 1.784399 1.798690 0.000000 2.643857 1.209951 3.262729 4.278220 3.263523 2.894925 4.727079 5.248061 5.328037 6.182750 6.515221 7.382413 6.730946 6.594412 0.000000 2.658944 1.207803 3.266465 4.037883 2.802998 3.600921 4.809949 4.408969 4.120881 5.312185 5.010782 6.019097 5.097938 4.943887 2.133308 0.000000 1.836726 3.100747 3.831684 3.842738 4.572898 3.560392 3.542104 4.810932 5.642243 5.177176 6.750342 7.341760 7.438225 6.587087 3.319996 4.160260 0.000000 2.412498 4.020569 4.695729 4.448943 5.465393 4.528578 3.997114 5.233815 6.183885 5.356828 7.165380 7.685585 7.944708 6.880145 4.357284 4.985458 1.102764 0.000000 2.379359 3.283729 3.080415 2.937497 3.979879 2.833144 2.501197 4.033104 4.974134 4.425513 6.152853 6.643072 6.886438 6.121154 3.517739 4.265916 1.100764 1.770484 0.000000 2.834072 3.554669 4.545438 4.871928 5.250831 3.931785 4.568569 6.040545 6.782629 6.538175 7.991310 8.613176 8.587606 7.920087 3.242476 4.749535 1.525753 2.182162 2.172604 0.000000 3.799180 4.544306 5.036704 5.244035 5.869556 4.328699 4.738596 6.486102 7.354111 6.905256 8.592821 9.111906 9.250520 8.573585 4.172309 5.739839 2.169323 2.532590 2.502163 1.099848 0.000000 3.100225 3.930783 5.455858 5.808739 6.055664 4.893168 5.560127 6.880008 7.563288 7.341287 8.705113 9.388082 9.271734 8.536026 3.618313 5.077399 2.188615 2.541480 3.098672 1.100335 1.773237 0.000000 3.029982 3.112755 4.118250 4.730629 4.718649 3.362609 4.596166 5.991091 6.575623 6.671209 7.855461 8.524082 8.340945 7.898111 2.483914 4.312630 2.178026 3.098793 2.539912 1.099499 1.779700 1.778580 0.000000 1.852963 3.158824 5.474306 5.661568 5.723186 5.479371 5.773437 6.148089 6.568532 6.488180 7.348138 8.180042 7.842458 6.868732 3.710858 3.761987 2.881828 2.977275 3.820974 3.417587 4.390632 3.040705 3.831237 0.000000 2.436701 4.068376 6.022109 5.998870 6.406709 6.031365 5.938426 6.441288 7.029535 6.595602 7.757498 8.497540 8.364803 7.209401 4.617629 4.714833 2.938530 2.615961 3.910100 3.581078 4.372966 3.154292 4.263028 1.103489 0.000000 2.400449 3.310124 5.790650 6.158714 6.050869 5.599345 6.240428 6.837101 7.243482 7.282372 8.136006 8.984426 8.580378 7.749276 3.499108 4.069037 3.050890 3.290540 4.072709 3.055566 4.038786 2.424231 3.373429 1.101754 1.775593 0.000000 2.832366 3.657336 6.195921 6.418234 6.203222 6.374249 6.721646 6.641306 6.815197 6.977761 7.374943 8.293765 7.732233 6.775253 4.378741 3.795292 4.285194 4.392679 5.105966 4.873778 5.885959 4.478203 5.132595 1.525265 2.183629 2.167633 0.000000 3.803010 4.617450 7.246664 7.485269 7.261230 7.360038 7.741189 7.728096 7.910515 8.026916 8.437527 9.355396 8.777021 7.800237 5.193869 4.778370 5.054830 5.055957 5.972169 5.458465 6.428462 4.866323 5.769318 2.173124 2.561496 2.480777 1.099729 0.000000 3.119789 4.090946 6.296534 6.330533 6.286438 6.641634 6.652323 6.318671 6.482333 6.512579 6.862452 7.745408 7.259031 6.141069 5.010346 4.050932 4.626933 4.604393 5.323278 5.489254 6.454801 5.220188 5.818510 2.185006 2.518558 3.091836 1.100484 1.773563 0.000000 2.986708 3.194523 5.924726 6.335693 5.761615 6.115117 6.791864 6.568828 6.549077 7.065921 7.126343 8.118772 7.341393 6.613977 3.889002 3.109003 4.629380 4.971010 5.350827 5.117173 6.193361 4.803818 5.140931 2.176634 3.098936 2.554159 1.100963 1.780674 1.780764 0.000000 1.839968 3.126581 3.885542 3.511653 4.194750 4.391563 3.715335 3.523185 4.093357 3.655811 4.735706 5.433241 5.443259 4.217627 4.175343 3.372370 2.894644 2.978721 3.011512 4.306930 5.063783 4.666473 4.652251 2.917610 3.067570 3.856390 3.402051 4.415198 3.042500 3.722346 0.000000 2.397827 3.546155 3.424140 2.740140 3.938159 3.967154 2.768739 2.783609 3.653451 2.799693 4.396336 4.926962 5.242994 4.019110 4.478205 3.894731 2.819621 2.884884 2.555959 4.317917 4.890403 4.890432 4.678202 3.765640 3.800809 4.596433 4.454556 5.453492 4.132415 4.757726 1.101152 0.000000 2.412974 4.002879 4.930265 4.458459 5.292132 5.367825 4.489506 4.405391 5.052574 4.297696 5.543642 6.167066 6.294792 4.887138 4.991674 4.292077 3.217463 2.925561 3.533605 4.612168 5.306482 4.797148 5.161199 2.819828 2.603949 3.855604 3.266939 4.120777 2.752739 3.881853 1.102549 1.765210 0.000000 2.846926 3.398986 4.130284 3.847912 4.065259 4.881411 4.392975 3.398907 3.488471 3.610070 3.806966 4.655495 4.352057 3.141542 4.596984 3.077880 4.265883 4.485990 4.284546 5.576828 6.412185 5.917771 5.722245 3.786310 4.155111 4.737525 3.684966 4.721947 3.102522 3.707136 1.525905 2.157327 2.183835 0.000000 3.804061 4.459196 4.738233 4.191212 4.702407 5.588780 4.672656 3.392342 3.513547 3.273397 3.475598 4.178525 4.133037 2.595954 5.646495 4.106760 5.013457 5.076811 4.927202 6.422804 7.172285 6.797516 6.646793 4.667321 4.856086 5.680243 4.519412 5.483283 3.754724 4.645989 2.160409 2.476722 2.511857 1.099874 0.000000 3.054695 3.004830 3.378702 3.280029 3.119914 4.227351 4.048693 2.836818 2.635058 3.371146 3.119644 4.079161 3.540884 2.708251 4.169782 2.486687 4.449903 4.897206 4.297479 5.655764 6.492517 6.118745 5.602818 4.315940 4.855925 5.119576 4.275711 5.352989 3.883102 4.046326 2.172070 2.507898 3.095335 1.099055 1.782086 0.000000 3.102047 3.549270 4.914924 4.826186 4.718022 5.588285 5.401385 4.439291 4.355304 4.690606 4.562658 5.484907 4.923726 3.837290 4.740656 3.064714 4.759906 4.971468 4.986426 5.933446 6.864469 6.094549 6.057239 3.555141 4.028441 4.503059 3.028044 3.996699 2.356064 2.964089 2.193922 3.091388 2.567048 1.099547 1.781840 1.774039 0.000000 C10H23BO2P(2) 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 0 193.89056099999993 AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.6175,-.041,.0662;-1.0842,.2273,1.8393;1.3104,1.8201,1.1717;1.8264,1.6292,-.0533;1.6171,1.2044,2.0183;.6163,2.6378,1.3733;1.5348,2.2468,-.9069;2.7567,.5384,-.401;3.2565,-.0942,.6718;3.0327,.2213,-1.5347;4.1252,-1.1803,.4117;4.9825,-.8618,-.1988;4.4679,-1.5409,1.3881;3.5979,-1.9849,-.1224;-1.6191,1.135,2.4342;-.4532,-.6507,2.3777;-1.9316,1.5204,-.8485;-2.2123,1.2532,-1.8809;-.9569,2.0292,-.903;-2.9766,2.4305,-.2101;-3.0677,3.3672,-.7794;-3.9713,1.9606,-.1884;-2.7007,2.6856,.8232;-3.1967,-.9798,-.1753;-3.4493,-.9637,-1.2494;-3.9733,-.4028,.3517;-3.1469,-2.4066,.3614;-4.1392,-2.8776,.307;-2.4522,-3.0336,-.2177;-2.8207,-2.4199,1.4129;-.3935,-.9281,-.9827;.2612,-.1577,-1.4191;-.944,-1.3825,-1.823;.4592,-1.962,-.2532;1.1765,-2.4119,-.9551;1.0248,-1.491,.563;-.1458,-2.7692,.1845; 0.8636308 0.3382717 0.2882151 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 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= 329 329 329 329 329 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -910.827796368792 -910.827796369 1 0.7598 9.033149336627e+02 -4.287201262903e+03 1.395426090124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572638962 LenY= 1572530280 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7598 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11167 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.04D-14 1.00D-09 XBig12= 1.60D+02 7.00D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.04D-14 1.00D-09 XBig12= 1.52D+01 8.54D-01. 111 vectors produced by pass 2 Test12= 3.04D-14 1.00D-09 XBig12= 3.88D-01 8.68D-02. 111 vectors produced by pass 3 Test12= 3.04D-14 1.00D-09 XBig12= 6.54D-03 1.46D-02. 111 vectors produced by pass 4 Test12= 3.04D-14 1.00D-09 XBig12= 5.80D-05 1.17D-03. 111 vectors produced by pass 5 Test12= 3.04D-14 1.00D-09 XBig12= 6.12D-07 6.09D-05. 111 vectors produced by pass 6 Test12= 3.04D-14 1.00D-09 XBig12= 5.96D-09 5.27D-06. 44 vectors produced by pass 7 Test12= 3.04D-14 1.00D-09 XBig12= 4.48D-11 4.17D-07. 3 vectors produced by pass 8 Test12= 3.04D-14 1.00D-09 XBig12= 3.29D-13 3.54D-08. 3 vectors produced by pass 9 Test12= 3.04D-14 1.00D-09 XBig12= 2.77D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 827 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.18 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -910.8277964 0.759773 0. 0.750053 1.385E-9 3.458E-6 0.3184845 0.3391965 -910.4885999 -910.4876557 -910.5597781 3.6780111,4.224407,-7.9024181,-3.4706569,8.4763804,0.0200959 C01 [X(C10H23B1O2P1)] -0.8622173 -0.2988802 -0.6905131 1.1096965 0.1325932 0.1497612 0.0596446 0.9115333 0.0391192 0.7457578 0.2434419 0.8437097 -0.7358851 -0.3174436 0.1280229 -0.4533775 -0.2607488 0.0914689 -0.1987661 -0.0363855 -0.0932065 0.7555972 0.2093025 -0.2265758 0.2355767 0.0651809 -0.0927148 -0.7006077 -0.1658404 0.146732 -0.981629 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AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.6117,-.0423,.0291;-1.1327,.1428,1.8281;1.2773,1.7674,1.3087;1.8304,1.6347,.0923;1.5597,1.1129,2.1343;.5755,2.5741,1.5274;1.5632,2.2914,-.7398;2.7733,.5622,-.278;3.2419,-.1196,.7786;3.0841,.299,-1.4164;4.1206,-1.1916,.4942;4.9951,-.844,-.0745;4.4344,-1.5974,1.4625;3.6115,-1.9706,-.0928;-1.6874,1.0211,2.4485;-.5163,-.7589,2.3435;-1.9016,1.5601,-.8205;-2.1505,1.3414,-1.8723;-.927,2.0717,-.8215;-2.9675,2.4383,-.1719;-3.0436,3.4006,-.6991;-3.9614,1.9669,-.2023;-2.7235,2.6448,.8801;-3.1807,-.9701,-.3039;-3.4008,-.9038,-1.3832;-3.9742,-.4191,.2259;-3.1439,-2.4205,.1666;-4.133,-2.8893,.0601;-2.4306,-3.019,-.4201;-2.8495,-2.4829,1.2256;-.3546,-.878,-1.0229;.3112,-.0875,-1.4026;-.8785,-1.293,-1.8998;.4781,-1.9444,-.3172;1.2173,-2.3601,-1.0175;1.0177,-1.5118,.537;-.138,-2.7717,.0636; Gaussian 16 7-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 105 C1[X(C10H23BO2P)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.89056099999993 AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.6117,-.0423,.0291;-1.1327,.1428,1.8281;1.2773,1.7674,1.3087;1.8304,1.6347,.0923;1.5597,1.1129,2.1343;.5755,2.5741,1.5274;1.5632,2.2914,-.7398;2.7733,.5622,-.278;3.2419,-.1196,.7786;3.0841,.299,-1.4164;4.1206,-1.1916,.4942;4.9951,-.844,-.0745;4.4344,-1.5974,1.4625;3.6115,-1.9706,-.0928;-1.6874,1.0211,2.4485;-.5163,-.7589,2.3435;-1.9016,1.5601,-.8205;-2.1505,1.3414,-1.8723;-.927,2.0717,-.8215;-2.9675,2.4383,-.1719;-3.0436,3.4006,-.6991;-3.9614,1.9669,-.2023;-2.7235,2.6448,.8801;-3.1807,-.9701,-.3039;-3.4008,-.9038,-1.3832;-3.9742,-.4191,.2259;-3.1439,-2.4205,.1666;-4.133,-2.8893,.0601;-2.4306,-3.019,-.4201;-2.8495,-2.4829,1.2256;-.3546,-.878,-1.0229;.3112,-.0875,-1.4026;-.8785,-1.293,-1.8998;.4781,-1.9444,-.3172;1.2173,-2.3601,-1.0175;1.0177,-1.5118,.537;-.138,-2.7717,.0636; chk=PEt3_COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 31 11 12 12 1 1 1 12 16 16 12 1 1 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 12 1 1 12 1 1 1 30.9737634 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 3 0 0 1 1 1 0 0 0 0 1 1 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 0 1 1 0 1 1 1 12.9400000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "PEt3_COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 861 A 767 A 767 1123 861 60 59 1077.6646209653 37 37 37 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0321782180 0.000000 1.870826 0.000000 3.641239 2.952455 0.000000 3.829431 3.744167 1.342841 0.000000 3.977942 2.878135 1.090776 2.125010 0.000000 3.724773 2.986495 1.091403 2.125272 1.863386 0.000000 4.014687 4.298653 2.133702 1.093137 3.106379 2.489098 0.000000 4.437127 4.457390 2.491596 1.475288 2.755977 3.483891 2.160504 0.000000 4.911788 4.506405 2.775162 2.354005 2.487345 3.863509 3.307105 1.342016 0.000000 4.925122 5.322860 3.584281 2.373218 3.948956 4.487243 2.596289 1.209111 2.240226 0.000000 5.864846 5.581857 4.183664 3.659839 3.815593 5.274034 4.493772 2.342455 1.414919 2.635626 0.000000 6.656109 6.491830 4.749160 4.023344 4.528826 5.812261 4.695893 2.637286 2.079942 2.599876 1.099526 0.000000 6.405367 5.844241 4.616558 4.370914 4.007610 5.683023 5.311920 3.233000 2.018256 3.702397 1.095801 1.801135 0.000000 5.569095 5.537456 4.624363 4.025511 4.321731 5.700533 4.772708 2.674293 2.078921 2.679795 1.100254 1.784399 1.798690 0.000000 2.643857 1.209951 3.262729 4.278220 3.263523 2.894925 4.727079 5.248061 5.328037 6.182750 6.515221 7.382413 6.730946 6.594412 0.000000 2.658944 1.207803 3.266465 4.037883 2.802998 3.600921 4.809949 4.408969 4.120881 5.312185 5.010782 6.019097 5.097938 4.943887 2.133308 0.000000 1.836726 3.100747 3.831684 3.842738 4.572898 3.560392 3.542104 4.810932 5.642243 5.177176 6.750342 7.341760 7.438225 6.587087 3.319996 4.160260 0.000000 2.412498 4.020569 4.695729 4.448943 5.465393 4.528578 3.997114 5.233815 6.183885 5.356828 7.165380 7.685585 7.944708 6.880145 4.357284 4.985458 1.102764 0.000000 2.379359 3.283729 3.080415 2.937497 3.979879 2.833144 2.501197 4.033104 4.974134 4.425513 6.152853 6.643072 6.886438 6.121154 3.517739 4.265916 1.100764 1.770484 0.000000 2.834072 3.554669 4.545438 4.871928 5.250831 3.931785 4.568569 6.040545 6.782629 6.538175 7.991310 8.613176 8.587606 7.920087 3.242476 4.749535 1.525753 2.182162 2.172604 0.000000 3.799180 4.544306 5.036704 5.244035 5.869556 4.328699 4.738596 6.486102 7.354111 6.905256 8.592821 9.111906 9.250520 8.573585 4.172309 5.739839 2.169323 2.532590 2.502163 1.099848 0.000000 3.100225 3.930783 5.455858 5.808739 6.055664 4.893168 5.560127 6.880008 7.563288 7.341287 8.705113 9.388082 9.271734 8.536026 3.618313 5.077399 2.188615 2.541480 3.098672 1.100335 1.773237 0.000000 3.029982 3.112755 4.118250 4.730629 4.718649 3.362609 4.596166 5.991091 6.575623 6.671209 7.855461 8.524082 8.340945 7.898111 2.483914 4.312630 2.178026 3.098793 2.539912 1.099499 1.779700 1.778580 0.000000 1.852963 3.158824 5.474306 5.661568 5.723186 5.479371 5.773437 6.148089 6.568532 6.488180 7.348138 8.180042 7.842458 6.868732 3.710858 3.761987 2.881828 2.977275 3.820974 3.417587 4.390632 3.040705 3.831237 0.000000 2.436701 4.068376 6.022109 5.998870 6.406709 6.031365 5.938426 6.441288 7.029535 6.595602 7.757498 8.497540 8.364803 7.209401 4.617629 4.714833 2.938530 2.615961 3.910100 3.581078 4.372966 3.154292 4.263028 1.103489 0.000000 2.400449 3.310124 5.790650 6.158714 6.050869 5.599345 6.240428 6.837101 7.243482 7.282372 8.136006 8.984426 8.580378 7.749276 3.499108 4.069037 3.050890 3.290540 4.072709 3.055566 4.038786 2.424231 3.373429 1.101754 1.775593 0.000000 2.832366 3.657336 6.195921 6.418234 6.203222 6.374249 6.721646 6.641306 6.815197 6.977761 7.374943 8.293765 7.732233 6.775253 4.378741 3.795292 4.285194 4.392679 5.105966 4.873778 5.885959 4.478203 5.132595 1.525265 2.183629 2.167633 0.000000 3.803010 4.617450 7.246664 7.485269 7.261230 7.360038 7.741189 7.728096 7.910515 8.026916 8.437527 9.355396 8.777021 7.800237 5.193869 4.778370 5.054830 5.055957 5.972169 5.458465 6.428462 4.866323 5.769318 2.173124 2.561496 2.480777 1.099729 0.000000 3.119789 4.090946 6.296534 6.330533 6.286438 6.641634 6.652323 6.318671 6.482333 6.512579 6.862452 7.745408 7.259031 6.141069 5.010346 4.050932 4.626933 4.604393 5.323278 5.489254 6.454801 5.220188 5.818510 2.185006 2.518558 3.091836 1.100484 1.773563 0.000000 2.986708 3.194523 5.924726 6.335693 5.761615 6.115117 6.791864 6.568828 6.549077 7.065921 7.126343 8.118772 7.341393 6.613977 3.889002 3.109003 4.629380 4.971010 5.350827 5.117173 6.193361 4.803818 5.140931 2.176634 3.098936 2.554159 1.100963 1.780674 1.780764 0.000000 1.839968 3.126581 3.885542 3.511653 4.194750 4.391563 3.715335 3.523185 4.093357 3.655811 4.735706 5.433241 5.443259 4.217627 4.175343 3.372370 2.894644 2.978721 3.011512 4.306930 5.063783 4.666473 4.652251 2.917610 3.067570 3.856390 3.402051 4.415198 3.042500 3.722346 0.000000 2.397827 3.546155 3.424140 2.740140 3.938159 3.967154 2.768739 2.783609 3.653451 2.799693 4.396336 4.926962 5.242994 4.019110 4.478205 3.894731 2.819621 2.884884 2.555959 4.317917 4.890403 4.890432 4.678202 3.765640 3.800809 4.596433 4.454556 5.453492 4.132415 4.757726 1.101152 0.000000 2.412974 4.002879 4.930265 4.458459 5.292132 5.367825 4.489506 4.405391 5.052574 4.297696 5.543642 6.167066 6.294792 4.887138 4.991674 4.292077 3.217463 2.925561 3.533605 4.612168 5.306482 4.797148 5.161199 2.819828 2.603949 3.855604 3.266939 4.120777 2.752739 3.881853 1.102549 1.765210 0.000000 2.846926 3.398986 4.130284 3.847912 4.065259 4.881411 4.392975 3.398907 3.488471 3.610070 3.806966 4.655495 4.352057 3.141542 4.596984 3.077880 4.265883 4.485990 4.284546 5.576828 6.412185 5.917771 5.722245 3.786310 4.155111 4.737525 3.684966 4.721947 3.102522 3.707136 1.525905 2.157327 2.183835 0.000000 3.804061 4.459196 4.738233 4.191212 4.702407 5.588780 4.672656 3.392342 3.513547 3.273397 3.475598 4.178525 4.133037 2.595954 5.646495 4.106760 5.013457 5.076811 4.927202 6.422804 7.172285 6.797516 6.646793 4.667321 4.856086 5.680243 4.519412 5.483283 3.754724 4.645989 2.160409 2.476722 2.511857 1.099874 0.000000 3.054695 3.004830 3.378702 3.280029 3.119914 4.227351 4.048693 2.836818 2.635058 3.371146 3.119644 4.079161 3.540884 2.708251 4.169782 2.486687 4.449903 4.897206 4.297479 5.655764 6.492517 6.118745 5.602818 4.315940 4.855925 5.119576 4.275711 5.352989 3.883102 4.046326 2.172070 2.507898 3.095335 1.099055 1.782086 0.000000 3.102047 3.549270 4.914924 4.826186 4.718022 5.588285 5.401385 4.439291 4.355304 4.690606 4.562658 5.484907 4.923726 3.837290 4.740656 3.064714 4.759906 4.971468 4.986426 5.933446 6.864469 6.094549 6.057239 3.555141 4.028441 4.503059 3.028044 3.996699 2.356064 2.964089 2.193922 3.091388 2.567048 1.099547 1.781840 1.774039 0.000000 C10H23BO2P(2) 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 0 193.89056099999993 AuxInfo=1/0/N:20,27,34,17,24,31,2,1;3,11,4,8,10,9/E:(1,2,3)(4,5,6);/CRV:8.4;1.3,3.3,4.3,5.1/rA:37nP4BC3C3HHHC3OO1CHHHHHCHHCHHHCHHCHHHCHHCHHH/rB:s1;;s3;s3;s3;s4;s4;s8;s8;s9;s11;s11;s11;s2;s2;s1;s17;s17;s17;s20;s20;s20;s1;s24;s24;s24;s27;s27;s27;s1;s31;s31;s31;s34;s34;s34;/rC:-1.6175,-.041,.0662;-1.0842,.2273,1.8393;1.3104,1.8201,1.1717;1.8264,1.6292,-.0533;1.6171,1.2044,2.0183;.6163,2.6378,1.3733;1.5348,2.2468,-.9069;2.7567,.5384,-.401;3.2565,-.0942,.6718;3.0327,.2213,-1.5347;4.1252,-1.1803,.4117;4.9825,-.8618,-.1988;4.4679,-1.5409,1.3881;3.5979,-1.9849,-.1224;-1.6191,1.135,2.4342;-.4532,-.6507,2.3777;-1.9316,1.5204,-.8485;-2.2123,1.2532,-1.8809;-.9569,2.0292,-.903;-2.9766,2.4305,-.2101;-3.0677,3.3672,-.7794;-3.9713,1.9606,-.1884;-2.7007,2.6856,.8232;-3.1967,-.9798,-.1753;-3.4493,-.9637,-1.2494;-3.9733,-.4028,.3517;-3.1469,-2.4066,.3614;-4.1392,-2.8776,.307;-2.4522,-3.0336,-.2177;-2.8207,-2.4199,1.4129;-.3935,-.9281,-.9827;.2612,-.1577,-1.4191;-.944,-1.3825,-1.823;.4592,-1.962,-.2532;1.1765,-2.4119,-.9551;1.0248,-1.491,.563;-.1458,-2.7692,.1845; 0.8636308 0.3382717 0.2882151 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 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= 855 854 855 855 855 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -911.255962516382 -911.335791301024 -0.079828784642 -911.583214338892 -0.247423037868 -911.584248296144 -0.001033957252 -911.584290726398 -0.000042430254 -911.584307331706 -0.000016605309 -911.584308589930 -0.000001258223 -911.584308752366 -0.000000162437 -911.584308787621 -0.000000035255 -911.584308799563 -0.000000011942 -911.584308803859 -0.000000004296 -911.584308805459 -0.000000001600 -911.584308806295 -0.000000000835 -911.584308806643 -0.000000000348 -911.584308806760 -0.000000000117 -911.584308807 15 0.7597 9.075918105509e+02 -4.293038412645e+03 1.396229850540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571362634 LenY= 1570620452 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7597 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 P B C C H H H C O O C H H H H H C H H C H H H C H H C H H H C H H C H H H 31 11 13 13 1 1 1 13 17 17 13 1 1 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 13 1 1 13 1 1 1 -0.06406 0.02714 0.01170 0.00833 0.00231 0.00226 -0.00189 -0.00632 -0.00065 0.00345 -0.00016 0.00014 0.00000 0.00014 -0.00909 -0.00946 0.01199 0.00048 0.00005 -0.00068 0.00050 0.00013 0.00016 0.06182 0.00205 -0.00069 0.00228 0.00005 0.00007 -0.00011 0.00509 -0.00034 0.00012 -0.00041 0.00012 -0.00007 0.00027 -116.01836 38.92242 13.14781 9.36402 10.30337 10.09966 -8.46360 -7.10129 0.39483 -2.08978 -0.17798 0.61875 0.00551 0.60577 -40.62367 -42.29341 13.47362 2.15316 0.20544 -0.76295 2.21577 0.56474 0.70479 69.49845 9.17508 -3.07183 2.56670 0.24535 0.31936 -0.48048 5.72293 -1.50755 0.51840 -0.46067 0.54568 -0.31873 1.21450 -41.39824 13.88849 4.69146 3.34131 3.67650 3.60381 -3.02002 -2.53392 0.14088 -0.74569 -0.06351 0.22078 0.00197 0.21615 -14.49554 -15.09134 4.80772 0.76830 0.07331 -0.27224 0.79064 0.20151 0.25149 24.79878 3.27390 -1.09610 0.91586 0.08755 0.11396 -0.17145 2.04209 -0.53793 0.18498 -0.16438 0.19471 -0.11373 0.43336 -38.69956 12.98312 4.38564 3.12350 3.43684 3.36888 -2.82315 -2.36874 0.13170 -0.69708 -0.05937 0.20639 0.00184 0.20206 -13.55060 -14.10756 4.49431 0.71822 0.06853 -0.25449 0.73910 0.18838 0.23509 23.18219 3.06048 -1.02465 0.85616 0.08184 0.10653 -0.16027 1.90897 -0.50287 0.17292 -0.15366 0.18202 -0.10632 0.40511 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 0.029905 0.170168 -0.035955 0.057648 0.008288 0.000749 -0.002024 0.004756 0.006625 0.072174 0.001160 0.001115 0.001014 0.000669 0.001384 0.008943 -0.005180 -0.001797 -0.002657 -0.000239 -0.000412 0.001360 0.000219 0.037374 -0.001234 0.009705 -0.003210 0.000345 -0.001690 -0.002099 0.000289 -0.000986 -0.001351 0.000454 -0.000350 0.001029 -0.001654 0.012678 -0.032481 -0.009467 0.013921 -0.002353 0.001605 0.001408 -0.002998 0.002898 -0.014755 -0.000338 -0.000485 -0.000327 0.000141 0.011740 0.007029 0.002747 -0.001695 0.000150 0.001447 0.000858 -0.000288 0.003173 -0.008953 -0.004281 -0.006354 -0.000382 0.000876 0.002850 0.004878 -0.004519 -0.002865 -0.001482 0.001550 0.000688 0.002084 0.003186 -0.042583 -0.137687 0.045423 -0.071569 -0.005935 -0.002354 0.000615 -0.001758 -0.009523 -0.057420 -0.000822 -0.000629 -0.000687 -0.000810 -0.013124 -0.015972 0.002433 0.003492 0.002507 -0.001208 -0.000446 -0.001072 -0.003392 -0.028420 0.005515 -0.003351 0.003593 -0.001222 -0.001160 -0.002780 0.004231 0.003851 0.002834 -0.002005 -0.000338 -0.003113 -0.001532 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 0.024416 0.233234 -0.055929 0.115349 0.005315 0.007957 0.002676 -0.001354 0.010079 0.075946 -0.000837 -0.000760 -0.000824 -0.001155 -0.001407 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-19.092 -0.946 20.037 -6.812 -0.337 7.15 -6.368 -0.315 6.684 1 P 31 -0.5452 0.8382 0.0136 0.2354 0.1374 0.9621 0.8046 0.5278 -0.2722 -0.1855 -0.1778 0.3632 -31.752 -30.438 62.19 -11.33 -10.861 22.191 -10.591 -10.153 20.744 2 B 11 0.782 0.6122 0.1174 -0.553 0.7683 -0.3223 -0.2875 0.1871 0.9393 -0.082 0.0331 0.0489 -10.999 4.442 6.557 -3.925 1.585 2.34 -3.669 1.482 2.187 3 C 13 -0.4089 0.192 0.8922 -0.5155 0.7582 -0.3993 0.7531 0.6232 0.211 -0.0828 -0.0814 0.1642 -11.11 -10.921 22.031 -3.964 -3.897 7.861 -3.706 -3.643 7.349 4 C 13 0.2442 -0.5445 0.8024 -0.2907 0.7484 0.5962 0.9251 0.3789 -0.0245 -0.0077 -0.0028 0.0105 -4.088 -1.513 5.601 -1.459 -0.54 1.999 -1.363 -0.505 1.868 5 H 1 -0.6722 0.6862 0.2779 0.3215 -0.0675 0.9445 0.6669 0.7243 -0.1753 -0.0072 -0.0023 0.0095 -3.827 -1.252 5.079 -1.366 -0.447 1.812 -1.277 -0.418 1.694 6 H 1 -0.4771 0.5938 0.6478 0.8755 0.3855 0.2914 -0.0767 0.7062 -0.7038 -0.0108 5.0E-4 0.0103 -5.777 0.265 5.512 -2.062 0.095 1.967 -1.927 0.088 1.839 7 H 1 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BERON04 GRUFOR 2025-07-07T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-911.5843088 S2=0.759717 S2-1=0. 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